PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 C 12.01 0.616 ! sp2 C carbonyl group CA 12.01 0.360 sp2 C pure aromatic (benzene) CB 12.01 0.360 sp2 aromatic C, 5&6 membered ring junction CC 12.01 0.360 sp2 aromatic C, 5 memb. ring HIS CD 12.01 0.360 sp2 C atom in the middle of: C=CD-CD=C CK 12.01 0.360 sp2 C 5 memb.ring in purines CM 12.01 0.360 sp2 C pyrimidines in pos. 5 & 6 CN 12.01 0.360 sp2 C aromatic 5&6 memb.ring junct.(TRP) CQ 12.01 0.360 sp2 C in 5 mem.ring of purines between 2 N CR 12.01 0.360 sp2 arom as CQ but in HIS CT 12.01 0.878 sp3 aliphatic C CV 12.01 0.360 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS) CW 12.01 0.360 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS) C* 12.01 0.360 sp2 arom. 5 memb.ring w/1 subst. (TRP) CY 12.01 0.360 nitrile C (Howard et al.JCC,16,243,1995) CZ 12.01 0.360 sp C (Howard et al.JCC,16,243,1995) C0 40.08 calcium H 1.008 0.161 H bonded to nitrogen atoms HC 1.008 0.135 H aliph. bond. to C without electrwd.group H1 1.008 0.135 H aliph. bond. to C with 1 electrwd. group H2 1.008 0.135 H aliph. bond. to C with 2 electrwd.groups H3 1.008 0.135 H aliph. bond. to C with 3 eletrwd.groups HA 1.008 0.167 H arom. bond. to C without elctrwd. groups H4 1.008 0.167 H arom. bond. to C with 1 electrwd. group H5 1.008 0.167 H arom.at C with 2 elctrwd. gr,+HCOO group HO 1.008 0.135 hydroxyl group HS 1.008 0.135 hydrogen bonded to sulphur (pol?) HW 1.008 0.000 H in TIP3P water HP 1.008 0.135 H bonded to C next to positively charged gr HZ 1.008 0.161 H bond sp C (Howard et al.JCC,16,243,1995) F 19.00 0.320 fluorine Cl 35.45 1.910 chlorine (Applequist) Br 79.90 2.880 bromine (Applequist) I 126.9 4.690 iodine (Applequist) IM 35.45 3.235 assumed to be Cl- (ion minus) IB 131.0 'big ion w/ waters' for vacuum (Na+, 6H2O) MG 24.305 0.120 magnesium N 14.01 0.530 sp2 nitrogen in amide groups NA 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS) NB 14.01 0.530 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA) NC 14.01 0.530 sp2 N in 6 memb.ring w/LP (ADE,GUA) N2 14.01 0.530 sp2 N in amino groups N3 14.01 0.530 sp3 N for charged amino groups (Lys, etc) NT 14.01 0.530 sp3 N for amino groups amino groups N* 14.01 0.530 sp2 N NY 14.01 0.530 nitrile N (Howard et al.JCC,16,243,1995) O 16.00 0.434 carbonyl group oxygen O2 16.00 0.434 carboxyl and phosphate group oxygen OW 16.00 0.000 oxygen in TIP3P water OH 16.00 0.465 oxygen in hydroxyl group OS 16.00 0.465 ether and ester oxygen P 30.97 1.538 phosphate,pol:JACS,112,8543,90,K.J.Miller S 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98 SH 32.06 2.900 S in cystine CU 63.55 copper FE 55.00 iron Li 6.94 0.029 lithium, ions pol:J.PhysC,11,1541,(1978) IP 22.99 0.250 assumed to be Na+ (ion plus) Na 22.99 0.250 Na+, ions pol:J.PhysC,11,1541,(1978) K 39.10 1.060 potassium Rb 85.47 rubidium Cs 132.91 cesium Zn 65.4 Zn2+ LP 3.00 0.000 lone pair c 12.01 0.616 Sp2 C carbonyl group c1 12.01 0.360 Sp C c2 12.01 0.360 Sp2 C c3 12.01 0.878 Sp3 C ca 12.01 0.360 Sp2 C in pure aromatic systems cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc ce 12.01 0.360 Inner Sp2 carbons in conjugated systems cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce cg 12.01 0.360 Inner Sp carbons in conjugated systems ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg cx 12.01 0.360 Sp3 carbons in triangle systems cy 12.01 0.360 Sp3 carbons in square systems cz 12.01 0.360 Sp2 carbon in guadinium cu 12.01 0.360 Sp2 carbons in triangle systems cv 12.01 0.360 Sp2 carbons in square systems h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group ha 1.008 0.135 H bonded to aromatic carbon hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group hn 1.008 0.161 H bonded to nitrogen atoms ho 1.008 0.135 Hydroxyl group hp 1.008 0.135 H bonded to phosphate hs 1.008 0.135 Hydrogen bonded to sulphur hw 1.008 0.135 Hydrogen in water hx 1.008 0.135 H bonded to C next to positively charged group f 19.00 0.320 Fluorine cl 35.45 1.910 Chlorine br 79.90 2.880 Bromine i 126.9 4.690 Iodine n 14.01 0.530 Sp2 nitrogen in amide groups n1 14.01 0.530 Sp N n2 14.01 0.530 aliphatic Sp2 N with two connected atoms n3 14.01 0.530 Sp3 N with three connected atoms n4 14.01 0.530 Sp3 N with four connected atoms na 14.01 0.530 Sp2 N with three connected atoms nb 14.01 0.530 Sp2 N in pure aromatic systems nc 14.01 0.530 Sp2 N in non-pure aromatic systems nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc ne 14.01 0.530 Inner Sp2 N in conjugated systems nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne nh 14.01 0.530 Amine N connected one or more aromatic rings no 14.01 0.530 Nitro N o 16.00 0.434 Oxygen with one connected atom oh 16.00 0.465 Oxygen in hydroxyl group os 16.00 0.465 Ether and ester oxygen ow 16.00 0.465 Oxygen in water p2 30.97 1.538 Phosphate with two connected atoms p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 pb 30.97 1.538 Sp2 P in pure aromatic systems pc 30.97 1.538 Sp2 P in non-pure aromatic systems pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc pe 30.97 1.538 Inner Sp2 P in conjugated systems pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe px 30.97 1.538 Special p4 in conjugated systems py 30.97 1.538 Special p5 in conjugated systems s 32.06 2.900 S with one connected atom s2 32.06 2.900 S with two connected atom, involved at least one double bond s4 32.06 2.900 S with three connected atoms s6 32.06 2.900 S with four connected atoms sh 32.06 2.900 Sp3 S connected with hydrogen ss 32.06 2.900 Sp3 S in thio-ester and thio-ether sx 32.06 2.900 Special s4 in conjugated systems sy 32.06 2.900 Special s6 in conjugated systems C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss OW-HW 553.0 0.9572 ! TIP3P water HW-HW 553.0 1.5136 TIP3P water C -C 310.0 1.525 Junmei et al, 1999 C -CA 469.0 1.409 JCC,7,(1986),230; (not used any more in TYR) C -CB 447.0 1.419 JCC,7,(1986),230; GUA C -CM 410.0 1.444 JCC,7,(1986),230; THY,URA C -CT 317.0 1.522 JCC,7,(1986),230; AA C -N 490.0 1.335 JCC,7,(1986),230; AA C -N* 424.0 1.383 JCC,7,(1986),230; CYT,URA C -NA 418.0 1.388 JCC,7,(1986),230; GUA.URA C -NC 457.0 1.358 JCC,7,(1986),230; CYT C -O 570.0 1.229 JCC,7,(1986),230; AA,CYT,GUA,THY,URA C -O2 656.0 1.250 JCC,7,(1986),230; GLU,ASP C -OH 450.0 1.364 JCC,7,(1986),230; (not used any more for TYR) C -OS 450.0 1.323 Junmei et al, 1999 C -H4 367.0 1.080 Junmei et al, 1999 C -H5 367.0 1.080 Junmei et al, 1999 CA-CA 469.0 1.400 JCC,7,(1986),230; BENZENE,PHE,TRP,TYR CA-CB 469.0 1.404 JCC,7,(1986),230; ADE,TRP CA-CM 427.0 1.433 JCC,7,(1986),230; CYT CA-CN 469.0 1.400 JCC,7,(1986),230; TRP CA-CT 317.0 1.510 JCC,7,(1986),230; PHE,TYR CA-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR CA-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; no assigned CA-N2 481.0 1.340 JCC,7,(1986),230; ARG,CYT,GUA CA-NA 427.0 1.381 JCC,7,(1986),230; GUA CA-NC 483.0 1.339 JCC,7,(1986),230; ADE,CYT,GUA CA-OH 450.0 1.364 substituted for C-OH in tyr CB-CB 520.0 1.370 JCC,7,(1986),230; ADE,GUA CB-N* 436.0 1.374 JCC,7,(1986),230; ADE,GUA CB-NB 414.0 1.391 JCC,7,(1986),230; ADE,GUA CB-NC 461.0 1.354 JCC,7,(1986),230; ADE,GUA CD-HA 367.0 1.080 Junmei et al, 1999 CD-CD 469.0 1.400 Junmei et al, 1999 CD-CM 549.0 1.350 Junmei et al, 1999 CD-CT 317.0 1.510 Junmei et al, 1999 CK-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE,GUA CK-N* 440.0 1.371 JCC,7,(1986),230; ADE,GUA CK-NB 529.0 1.304 JCC,7,(1986),230; ADE,GUA CM-CM 549.0 1.350 JCC,7,(1986),230; CYT,THY,URA CM-CT 317.0 1.510 JCC,7,(1986),230; THY CM-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA CM-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA CM-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; not assigned CM-N* 448.0 1.365 JCC,7,(1986),230; CYT,THY,URA CM-OS 480.0 1.240 Junmei et al, 1999 CQ-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE CQ-NC 502.0 1.324 JCC,7,(1986),230; ADE CT-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS CT-HC 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS CT-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE CT-H2 340.0 1.090 changed from 331 bsd on NMA nmodes; SUGARS CT-H3 340.0 1.090 changed from 331 bsd on NMA nmodes; not assigned CT-HP 340.0 1.090 changed from 331; AA-lysine, methyl ammonium cation CT-N* 337.0 1.475 JCC,7,(1986),230; ADE,CYT,GUA,THY,URA CT-N2 337.0 1.463 JCC,7,(1986),230; ARG CT-OH 320.0 1.410 JCC,7,(1986),230; SUGARS CT-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACIDS C*-HC 367.0 1.080 changed from 340. bsd on C6H6 nmodes, not needed AA C*-CB 388.0 1.459 JCC,7,(1986),230; TRP C*-CT 317.0 1.495 JCC,7,(1986),230; TRP C*-CW 546.0 1.352 JCC,7,(1986),230; TRP CB-CN 447.0 1.419 JCC,7,(1986),230; TRP CC-CT 317.0 1.504 JCC,7,(1986),230; HIS CC-CV 512.0 1.375 JCC,7,(1986),230; HIS(delta) CC-CW 518.0 1.371 JCC,7,(1986),230; HIS(epsilon) CC-NA 422.0 1.385 JCC,7,(1986),230; HIS CC-NB 410.0 1.394 JCC,7,(1986),230; HIS CN-NA 428.0 1.380 JCC,7,(1986),230; TRP CR-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS CR-NA 477.0 1.343 JCC,7,(1986),230; HIS CR-NB 488.0 1.335 JCC,7,(1986),230; HIS CT-N 337.0 1.449 JCC,7,(1986),230; AA CT-N3 367.0 1.471 JCC,7,(1986),230; LYS CT-NT 367.0 1.471 for neutral amines CT-S 227.0 1.810 changed from 222.0 based on dimethylS nmodes CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes CT-CY 400.0 1.458 Howard et al JCC.16,243,1995 CT-CZ 400.0 1.459 Howard et al JCC,16,243,1995 CV-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; HIS CV-NB 410.0 1.394 JCC,7,(1986),230; HIS CW-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+) CW-NA 427.0 1.381 JCC,7,(1986),230; HIS,TRP CY-NY 600.0 1.150 Howard et al JCC,16,243,1995 CZ-CZ 600.0 1.206 Howard et al JCC,16,243,1995 CZ-HZ 400.0 1.056 Howard et al JCC,16,243,1995 O2-P 525.0 1.480 JCC,7,(1986),230; NA PHOSPHATES OH-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES OS-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES H -N2 434.0 1.010 JCC,7,(1986),230; ADE,CYT,GUA,ARG H -N* 434.0 1.010 for plain unmethylated bases ADE,CYT,GUA,ARG H -NA 434.0 1.010 JCC,7,(1986),230; GUA,URA,HIS H -N 434.0 1.010 JCC,7,(1986),230; AA H -N3 434.0 1.010 JCC,7,(1986),230; LYS H -NT 434.0 1.010 for neutral amines HO-OH 553.0 0.960 JCC,7,(1986),230; SUGARS,SER,TYR HO-OS 553.0 0.960 JCC,7,(1986),230; NUCLEOTIDE ENDS HS-SH 274.0 1.336 JCC,7,(1986),230; CYS S -S 166.0 2.038 JCC,7,(1986),230; CYX (SCHERAGA) F -CT 367.0 1.380 JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3 Cl-CT 232.0 1.766 6-31g* opt Br-CT 159.0 1.944 Junmei et al,99 I -CT 148.0 2.166 Junmei et al,99 F -CA 386.0 1.359 Junmei et al,99 Cl-CA 193.0 1.727 Junmei et al,99 I -CA 171.0 2.075 Junmei et al,99 Br-CA 172.0 1.890 Junmei et al,99 LP-O 600.0 0.200 or 0.35 LP-OH 600.0 0.200 or 0.35 LP-OS 600.0 0.200 or 0.35 LP-N3 600.0 0.200 or 0.35 LP-NT 600.0 0.200 or 0.35 LP-NB 600.0 0.200 or 0.35 histidines, nucleic acids LP-NC 600.0 0.200 or 0.35 nucleic acids LP-S 600.0 0.700 cys,cyx,met LP-SH 600.0 0.700 cys,cyx ow-hw 553.0 0.9572 TIP3P water br-br 123.2 2.542 SOURCE1 4 0.0000 0.0000 br-c 240.3 1.946 SOURCE2 2 0.0285 0.0285 br-c1 352.7 1.787 SOURCE2 4 0.0022 0.0024 br-c2 278.7 1.883 SOURCE1 31 0.0000 0.0000 br-c3 229.5 1.966 SOURCE1 100 0.0000 0.0000 br-ca 269.6 1.897 SOURCE1 127 0.0028 0.0058 br-cx 261.4 1.910 SOURCE1 8 0.0000 0.0000 br-i 142.4 2.671 SOURCE1 2 0.0245 0.0245 br-n 320.2 1.873 SOURCE3 4 0.0037 0.0046 br-n1 330.4 1.860 SOURCE0 1 br-n2 219.0 2.038 SOURCE3 5 0.0956 0.1082 br-n3 265.9 1.952 SOURCE3 2 0.0000 0.0000 br-n4 282.4 1.926 SOURCE3 3 0.0012 0.0013 br-na 237.3 2.002 SOURCE3 7 0.1938 0.2156 br-nh 270.9 1.944 SOURCE3 1 0.0000 0.0000 br-no 191.0 2.101 SOURCE3 1 0.0000 0.0000 br-o 278.9 1.800 SOURCE0 1 br-oh 237.2 1.866 SOURCE3 1 0.0000 0.0000 br-os 225.6 1.887 SOURCE3 2 0.0000 0.0000 br-p2 174.3 2.210 SOURCE3 9 0.0470 0.0510 br-p3 167.0 2.231 SOURCE3 3 0.0096 0.0101 br-p4 188.8 2.171 SOURCE0 1 br-p5 179.3 2.196 SOURCE3 3 0.0094 0.0099 br-s 170.6 2.220 SOURCE0 1 br-s4 134.3 2.341 SOURCE3 1 0.0000 0.0000 br-s6 172.7 2.214 SOURCE3 3 0.0417 0.0443 br-sh 174.4 2.209 SOURCE3 1 0.0000 0.0000 br-ss 176.6 2.203 SOURCE3 3 0.0033 0.0035 c -c 290.1 1.550 SOURCE1 31 0.0080 0.0100 c -c1 379.8 1.460 SOURCE0 1 c -c2 449.9 1.406 SOURCE3 2 0.0370 0.0370 c -c3 328.3 1.508 SOURCE1 2949 0.0049 0.0060 c -ca 349.7 1.487 SOURCE1 480 0.0031 0.0055 c -cc 377.4 1.462 SOURCE3 132 0.0165 0.0210 c -cd 377.4 1.462 SOURCE3 132 0.0165 0.0210 c -ce 363.8 1.474 SOURCE1 601 0.0091 0.0105 c -cf 363.8 1.474 SOURCE1 601 0.0091 0.0105 c -cg 389.3 1.452 SOURCE3 2 0.0000 0.0000 c -ch 389.3 1.452 SOURCE3 2 same as c -cg c -cl 293.5 1.766 SOURCE3 6 0.0235 0.0250 c -cu 441.4 1.412 SOURCE2 1 0.0000 0.0000 c -cx 350.8 1.486 SOURCE1 105 0.0000 0.0000 c -cy 308.5 1.529 SOURCE1 18 0.0000 0.0000 c -f 387.9 1.325 SOURCE2 6 0.0140 0.0147 c -ha 325.1 1.101 SOURCE3 53 0.0078 0.0102 c -i 198.9 2.209 SOURCE3 4 0.0332 0.0365 c -n 478.2 1.345 SOURCE1 1235 0.0162 0.0215 c -n2 374.6 1.420 SOURCE0 1 c -n4 255.5 1.546 SOURCE3 4 0.0388 0.0388 c -nc 438.8 1.371 SOURCE3 2 0.0108 0.0108 c -nd 438.8 1.371 SOURCE3 2 same as c -nc c -ne 388.0 1.409 SOURCE3 3 0.0088 0.0094 c -nf 388.0 1.409 SOURCE3 3 same as c -ne c -no 260.1 1.540 SOURCE0 1 c -o 648.0 1.214 SOURCE1 3682 0.0134 0.0165 c -oh 466.4 1.306 SOURCE1 271 0.0026 0.0041 c -os 411.3 1.343 SOURCE1 1044 0.0114 0.0171 c -p2 210.3 1.900 SOURCE0 1 c -p3 219.0 1.883 SOURCE3 6 0.0094 0.0129 c -p4 220.6 1.880 SOURCE0 1 c -p5 225.9 1.870 SOURCE0 1 c -pe 204.9 1.911 SOURCE3 3 0.0023 0.0025 c -pf 204.9 1.911 SOURCE3 3 same as c -pe c -px 208.3 1.904 SOURCE3 1 0.0000 0.0000 c -py 227.6 1.867 SOURCE3 6 0.0141 0.0199 c -s 328.9 1.675 SOURCE1 401 0.0077 0.0128 c -s4 200.4 1.870 SOURCE0 1 c -s6 200.4 1.870 SOURCE0 1 c -sh 249.6 1.781 SOURCE3 6 0.0157 0.0171 c -ss 261.9 1.762 SOURCE1 20 0.0000 0.0000 c -sx 193.3 1.885 SOURCE3 5 0.0070 0.0088 c -sy 202.8 1.865 SOURCE3 5 0.0063 0.0085 c1-c1 986.2 1.181 SOURCE1 265 0.0022 0.0031 c1-c2 625.0 1.307 SOURCE1 18 0.0000 0.0000 c1-c3 368.3 1.470 SOURCE1 215 0.0013 0.0017 c1-ca 404.1 1.440 SOURCE0 1 c1-cg 845.8 1.222 SOURCE3 22 0.0074 0.0101 c1-ch 845.8 1.222 SOURCE3 22 same as c1-cg c1-cl 419.7 1.631 SOURCE2 6 0.0046 0.0050 c1-cx 399.1 1.444 SOURCE1 38 0.0000 0.0000 c1-f 469.4 1.270 SOURCE2 2 0.0085 0.0085 c1-ha 375.9 1.066 SOURCE3 63 0.0022 0.0035 c1-hc 385.6 1.060 SOURCE0 1 c1-i 318.8 1.989 SOURCE2 4 0.0025 0.0032 c1-n 503.0 1.330 SOURCE0 1 c1-n1 1014.5 1.138 SOURCE1 170 0.0038 0.0055 c1-n2 769.8 1.210 SOURCE3 5 0.0089 0.0115 c1-n3 409.8 1.392 SOURCE2 1 0.0000 0.0000 c1-n4 378.2 1.417 SOURCE3 3 0.0030 0.0032 c1-na 452.0 1.362 SOURCE3 8 0.0031 0.0034 c1-ne 741.8 1.220 SOURCE3 1 0.0000 0.0000 c1-nf 741.8 1.220 SOURCE3 1 same as c1-ne c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027 c1-nh 465.7 1.353 SOURCE3 3 0.0025 0.0027 c1-no 393.0 1.405 SOURCE3 3 0.0004 0.0005 c1-o 777.0 1.166 SOURCE2 9 0.0044 0.0052 c1-oh 435.6 1.326 SOURCE3 1 0.0000 0.0000 c1-os 437.1 1.325 SOURCE3 3 0.0139 0.0148 c1-p2 289.3 1.770 SOURCE0 1 c1-p3 275.1 1.790 SOURCE0 1 c1-p4 275.1 1.790 SOURCE0 1 c1-p5 302.2 1.753 SOURCE3 2 0.0000 0.0000 c1-s 371.8 1.630 SOURCE1 14 0.0000 0.0000 c1-s2 410.0 1.595 SOURCE3 1 0.0000 0.0000 c1-s4 272.9 1.746 SOURCE3 2 0.0000 0.0000 c1-s6 290.4 1.722 SOURCE3 2 0.0000 0.0000 c1-sh 324.5 1.680 SOURCE0 1 c1-ss 325.4 1.679 SOURCE1 10 0.0000 0.0000 c2-c2 589.7 1.324 SOURCE1 974 0.0048 0.0096 c2-c3 328.3 1.508 SOURCE1 2536 0.0016 0.0021 c2-ca 357.2 1.480 SOURCE0 1 c2-cc 522.6 1.360 SOURCE1 771 0.0152 0.0185 c2-cd 522.6 1.360 SOURCE1 771 0.0152 0.0185 c2-ce 560.5 1.339 SOURCE3 62 0.0085 0.0128 c2-cf 560.5 1.339 SOURCE3 62 same as c2-ce c2-cl 328.8 1.722 SOURCE1 163 0.0093 0.0098 c2-cu 573.9 1.332 SOURCE2 1 0.0000 0.0000 c2-cx 333.3 1.503 SOURCE2 1 0.0000 0.0000 c2-cy 309.4 1.528 SOURCE2 1 0.0000 0.0000 c2-f 368.7 1.340 SOURCE1 34 0.0000 0.0000 c2-h4 348.6 1.084 SOURCE3 40 0.0037 0.0058 c2-h5 357.5 1.078 SOURCE3 3 0.0061 0.0067 c2-ha 344.3 1.087 SOURCE3 797 0.0030 0.0046 c2-hc 344.3 1.087 SOURCE3 789 0.0030 0.0046 c2-hx 350.1 1.083 SOURCE3 3 0.0008 0.0008 c2-i 223.2 2.153 SOURCE3 2 0.0000 0.0000 c2-n 390.5 1.407 SOURCE3 9 0.0109 0.0124 c2-n1 546.0 1.306 SOURCE3 4 0.0161 0.0161 c2-n2 581.1 1.288 SOURCE1 103 0.0095 0.0100 c2-n3 486.3 1.340 SOURCE0 1 c2-n4 309.1 1.482 SOURCE3 5 0.0047 0.0064 c2-na 411.1 1.391 SOURCE3 31 0.0271 0.0289 c2-nc 533.0 1.313 SOURCE1 99 0.0065 0.0095 c2-nd 533.0 1.313 SOURCE1 99 same as c2-nc c2-ne 597.7 1.280 SOURCE3 37 0.0090 0.0110 c2-nf 597.7 1.280 SOURCE3 37 same as c2-ne c2-nh 462.6 1.355 SOURCE3 38 0.0385 0.0413 c2-no 327.6 1.463 SOURCE3 4 0.0013 0.0013 c2-o 546.2 1.261 SOURCE3 4 0.0144 0.0144 c2-oh 425.4 1.333 SOURCE1 53 0.0000 0.0000 c2-os 392.6 1.357 SOURCE1 315 0.0088 0.0097 c2-p2 375.9 1.670 SOURCE3 62 0.0078 0.0147 c2-p3 246.6 1.834 SOURCE3 5 0.0041 0.0042 c2-p4 254.0 1.822 SOURCE0 1 c2-p5 255.2 1.820 SOURCE0 1 c2-pe 355.3 1.691 SOURCE3 52 0.0318 0.0542 c2-pf 355.3 1.691 SOURCE3 52 same as c2-pe c2-s 281.5 1.734 SOURCE3 4 0.0034 0.0034 c2-s2 393.1 1.610 SOURCE2 1 0.0000 0.0000 c2-s4 263.2 1.760 SOURCE0 1 c2-s6 263.2 1.760 SOURCE0 1 c2-sh 255.3 1.772 SOURCE3 3 0.0068 0.0072 c2-ss 280.0 1.736 SOURCE1 209 0.0135 0.0155 c3-c3 303.1 1.535 SOURCE1 14664 0.0043 0.0048 c3-ca 323.5 1.513 SOURCE1 1813 0.0000 0.0000 c3-cc 337.3 1.499 SOURCE3 50 0.0059 0.0096 c3-cd 337.3 1.499 SOURCE3 50 0.0059 0.0096 c3-ce 331.3 1.505 SOURCE3 9 0.0019 0.0024 c3-cf 331.3 1.505 SOURCE3 9 same as c3-ce c3-cl 279.0 1.786 SOURCE1 267 0.0151 0.0194 c3-cu 359.4 1.478 SOURCE1 7 0.0000 0.0000 c3-cv 347.6 1.489 SOURCE1 11 0.0000 0.0000 c3-cx 322.5 1.514 SOURCE1 712 0.0044 0.0045 c3-cy 308.5 1.529 SOURCE1 376 0.0000 0.0000 c3-f 363.8 1.344 SOURCE1 617 0.0241 0.0281 c3-h1 335.9 1.093 SOURCE3 2175 0.0045 0.0082 c3-h2 326.4 1.100 SOURCE3 66 0.0110 0.0280 c3-h3 335.9 1.093 SOURCE2 1 0.0000 0.0000 c3-hc 337.3 1.092 SOURCE3 2815 0.0040 0.0059 c3-hx 338.7 1.091 SOURCE3 146 0.0023 0.0066 c3-i 219.1 2.162 SOURCE1 15 0.0000 0.0000 c3-n 330.6 1.460 SOURCE1 187 0.0065 0.0079 c3-n1 325.1 1.470 SOURCE3 c3-n2 313.8 1.477 SOURCE1 129 0.0136 0.0138 c3-n3 320.6 1.470 SOURCE1 1678 0.0013 0.0017 c3-n4 293.6 1.499 SOURCE1 1370 0.0000 0.0000 c3-na 334.7 1.456 SOURCE3 23 0.0096 0.0119 c3-nc 334.7 1.456 SOURCE3 9 0.0091 0.0109 c3-nd 334.7 1.456 SOURCE3 9 same as c3-nc c3-nh 332.7 1.458 SOURCE3 27 0.0067 0.0085 c3-no 265.4 1.533 SOURCE1 83 0.0163 0.0212 c3-o 422.6 1.335 SOURCE3 4 0.0100 0.0100 c3-oh 314.1 1.426 SOURCE1 914 0.0110 0.0129 c3-os 301.5 1.439 SOURCE1 3123 0.0112 0.0126 c3-p2 234.3 1.855 SOURCE3 9 0.0100 0.0125 c3-p3 240.6 1.844 SOURCE3 109 0.0091 0.0107 c3-p4 247.2 1.833 SOURCE3 29 0.0091 0.0138 c3-p5 259.7 1.813 SOURCE1 84 0.0000 0.0000 c3-px 252.7 1.824 SOURCE3 28 0.0079 0.0098 c3-py 259.7 1.813 SOURCE3 13 0.0144 0.0163 c3-s 212.9 1.845 SOURCE3 4 0.0185 0.0185 c3-s4 233.8 1.807 SOURCE1 139 0.0022 0.0023 c3-s6 254.0 1.774 SOURCE1 118 0.0080 0.0103 c3-sh 225.3 1.822 SOURCE3 12 0.0042 0.0051 c3-ss 225.8 1.821 SOURCE1 358 0.0049 0.0075 c3-sx 232.6 1.809 SOURCE3 30 0.0050 0.0067 c3-sy 248.9 1.782 SOURCE3 31 0.0034 0.0039 ca-ca 478.4 1.387 SOURCE1 6228 0.0096 0.0147 ca-cc 411.7 1.434 SOURCE1 80 0.0000 0.0000 ca-cd 411.7 1.434 SOURCE1 80 0.0000 0.0000 ca-ce 366.0 1.472 SOURCE1 71 0.0029 0.0030 ca-cf 366.0 1.472 SOURCE1 71 0.0029 0.0030 ca-cg 406.6 1.438 SOURCE1 71 0.0045 0.0045 ca-ch 406.6 1.438 SOURCE1 71 0.0045 0.0045 ca-cl 322.8 1.729 SOURCE1 704 0.0095 0.0095 ca-cp 466.1 1.395 SOURCE3 14 0.0098 0.0110 ca-cx 350.8 1.486 SOURCE1 98 0.0064 0.0118 ca-f 363.8 1.344 SOURCE1 205 0.0069 0.0089 ca-h4 342.9 1.088 SOURCE3 57 0.0016 0.0026 ca-h5 347.2 1.085 SOURCE3 15 0.0038 0.0048 ca-ha 344.3 1.087 SOURCE3 1496 0.0024 0.0045 ca-i 252.4 2.095 SOURCE1 51 0.0000 0.0000 ca-n 372.3 1.422 SOURCE3 9 0.0092 0.0098 ca-n1 398.1 1.400 SOURCE3 ca-n2 320.6 1.470 SOURCE2 1 0.0000 0.0000 ca-n4 325.6 1.465 SOURCE1 23 0.0000 0.0000 ca-na 470.3 1.350 SOURCE1 150 0.0091 0.0103 ca-nb 483.1 1.342 SOURCE3 104 0.0052 0.0076 ca-nc 492.9 1.336 SOURCE1 1826 0.0012 0.0020 ca-nd 492.9 1.336 SOURCE1 1826 0.0012 0.0020 ca-ne 361.8 1.431 SOURCE1 52 0.0000 0.0000 ca-nf 361.8 1.431 SOURCE1 52 0.0000 0.0000 ca-nh 449.0 1.364 SOURCE1 137 0.0084 0.0085 ca-no 322.6 1.468 SOURCE1 556 0.0000 0.0000 ca-o 519.7 1.275 SOURCE3 2 0.0000 0.0000 ca-oh 386.1 1.362 SOURCE1 551 0.0000 0.0000 ca-os 372.4 1.373 SOURCE1 1092 0.0048 0.0071 ca-p2 243.0 1.840 SOURCE0 1 ca-p3 252.7 1.824 SOURCE1 145 0.0171 0.0187 ca-p4 264.3 1.806 SOURCE0 1 ca-p5 271.6 1.795 SOURCE1 571 0.0020 0.0028 ca-pe 249.6 1.829 SOURCE3 10 0.0034 0.0042 ca-pf 249.6 1.829 SOURCE3 10 0.0034 0.0042 ca-px 252.1 1.825 SOURCE3 5 0.0153 0.0168 ca-py 268.3 1.800 SOURCE3 3 0.0051 0.0054 ca-s 277.9 1.739 SOURCE3 2 0.0000 0.0000 ca-s4 245.2 1.788 SOURCE1 51 0.0038 0.0048 ca-s6 263.9 1.759 SOURCE1 229 0.0030 0.0036 ca-sh 245.8 1.787 SOURCE3 2 0.0055 0.0055 ca-ss 256.6 1.770 SOURCE1 297 0.0034 0.0041 ca-sx 233.8 1.807 SOURCE3 3 0.0015 0.0016 ca-sy 247.7 1.784 SOURCE3 13 0.0068 0.0094 cc-cc 418.3 1.429 SOURCE1 740 0.0058 0.0069 cc-cd 504.0 1.371 SOURCE3 523 0.0156 0.0217 cc-cf 519.2 1.362 SOURCE3 1 0.0000 0.0000 cc-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000 cc-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000 cc-cl 348.3 1.700 SOURCE3 1 0.0000 0.0000 cc-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037 cc-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051 cc-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039 cc-n 426.0 1.380 SOURCE3 56 0.0075 0.0109 cc-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096 cc-na 438.8 1.371 SOURCE3 440 0.0107 0.0144 cc-nc 431.6 1.376 SOURCE1 88 0.0000 0.0000 cc-nd 494.6 1.335 SOURCE3 203 0.0171 0.0239 cc-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040 cc-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077 cc-os 376.1 1.370 SOURCE3 86 0.0139 0.0192 cc-pd 318.2 1.733 SOURCE3 84 same as cd-pc cc-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194 cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069 cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd cd-ce 519.2 1.362 SOURCE3 1 same as cc-cf cd-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000 cd-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000 cd-cl 348.3 1.700 SOURCE3 1 same as cc-cl cd-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037 cd-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051 cd-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039 cd-n 426.0 1.380 SOURCE3 56 0.0075 0.0109 cd-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096 cd-na 438.8 1.371 SOURCE3 440 0.0107 0.0144 cd-nc 494.6 1.335 SOURCE3 203 0.0171 0.0239 cd-nd 431.6 1.376 SOURCE1 88 0.0000 0.0000 cd-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040 cd-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077 cd-os 376.1 1.370 SOURCE3 86 0.0139 0.0192 cd-pc 318.2 1.733 SOURCE3 84 0.0088 0.0161 cd-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194 ce-ce 390.5 1.451 SOURCE1 66 0.0060 0.0060 ce-cf 562.4 1.338 SOURCE1 543 0.0035 0.0045 ce-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000 ce-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000 ce-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056 ce-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121 ce-n2 599.8 1.279 SOURCE1 75 0.0000 0.0000 ce-ne 381.8 1.414 SOURCE3 7 0.0093 0.0103 ce-nh 484.7 1.341 SOURCE3 1 0.0000 0.0000 ce-p2 259.1 1.814 SOURCE0 1 ce-pe 256.5 1.818 SOURCE3 8 0.0090 0.0108 ce-px 254.6 1.821 SOURCE3 6 0.0034 0.0046 ce-py 272.3 1.794 SOURCE3 5 0.0034 0.0045 ce-s 324.5 1.680 SOURCE0 1 ce-sx 239.7 1.797 SOURCE3 5 0.0080 0.0082 ce-sy 248.9 1.782 SOURCE3 5 0.0105 0.0114 cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060 cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf cf-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000 cf-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000 cf-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056 cf-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121 cf-n2 599.8 1.279 SOURCE1 75 same as ce-n2 cf-nf 381.8 1.414 SOURCE3 7 same as ce-ne cf-nh 484.7 1.341 SOURCE3 1 same as ce-nh cf-p2 259.1 1.814 SOURCE0 1 same as ce-p2 cf-pf 256.5 1.818 SOURCE3 8 same as ce-pe cf-px 254.6 1.821 SOURCE3 6 same as ce-px cf-py 272.3 1.794 SOURCE3 5 same as ce-py cf-s 324.5 1.680 SOURCE0 1 same as ce- s cf-sx 239.7 1.797 SOURCE3 5 same as ce-sx cf-sy 248.9 1.782 SOURCE3 5 same as ce-sy cg-cg 494.2 1.377 SOURCE1 42 0.0000 0.0000 cg-ch 949.5 1.191 SOURCE1 80 0.0015 0.0015 cg-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018 cg-ne 450.5 1.363 SOURCE3 4 0.0189 0.0204 cg-pe 429.8 1.621 SOURCE3 11 0.1928 0.2008 ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000 ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch ch-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018 ch-nf 450.5 1.363 SOURCE3 4 same as cg-ne ch-pf 429.8 1.621 SOURCE3 11 same as cg-pe cl-cl 143.3 2.267 SOURCE1 2 0.0395 0.0395 cl-cx 301.8 1.755 SOURCE1 64 0.0000 0.0000 cl-cy 292.0 1.768 SOURCE2 2 0.0070 0.0070 cl-f 298.6 1.648 SOURCE2 2 0.0500 0.0500 cl-i 163.5 2.550 SOURCE1 6 0.0605 0.0893 cl-n 331.8 1.728 SOURCE3 3 0.0107 0.0113 cl-n1 431.6 1.630 SOURCE0 1 cl-n2 263.4 1.819 SOURCE3 6 0.0784 0.1020 cl-n3 298.6 1.769 SOURCE3 4 0.0070 0.0095 cl-n4 311.1 1.753 SOURCE3 4 0.0085 0.0098 cl-na 253.2 1.835 SOURCE3 7 0.1858 0.2083 cl-nh 303.2 1.763 SOURCE3 1 0.0000 0.0000 cl-no 250.1 1.840 SOURCE2 1 0.0000 0.0000 cl-o 557.6 1.483 SOURCE3 4 0.0000 0.0000 cl-oh 309.7 1.690 SOURCE2 1 0.0000 0.0000 cl-os 278.8 1.730 SOURCE3 4 0.0000 0.0000 cl-p2 217.5 2.070 SOURCE3 6 0.0086 0.0108 cl-p3 249.4 2.008 SOURCE1 111 0.0000 0.0000 cl-p4 249.4 2.008 SOURCE1 111 0.0000 0.0000 cl-p5 249.4 2.008 SOURCE1 111 0.0000 0.0000 cl-pb 255.6 1.997 SOURCE1 46 0.0000 0.0000 cl-s 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-s2 172.7 2.161 SOURCE2 1 0.0000 0.0000 cl-s4 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-s6 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-sh 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-ss 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-sx 208.7 2.072 SOURCE1 6 0.0000 0.0000 cl-sy 208.7 2.072 SOURCE1 6 0.0000 0.0000 cp-cp 346.5 1.490 SOURCE1 242 0.0007 0.0010 cp-nb 470.3 1.350 SOURCE3 2 0.0000 0.0000 cq-cq 346.5 1.490 SOURCE1 242 0.0007 0.0010 cu-cu 653.7 1.294 SOURCE1 10 0.0000 0.0000 cu-cx 327.3 1.509 SOURCE1 20 0.0000 0.0000 cu-ha 353.0 1.081 SOURCE2 3 0.0104 0.0111 cv-cv 568.1 1.335 SOURCE1 25 0.0000 0.0000 cv-cy 323.5 1.513 SOURCE1 50 0.0000 0.0000 cv-ha 344.3 1.087 SOURCE3 2 0.0000 0.0000 cx-cv 328.3 1.508 SOURCE1 2536 Same as cx-cx 337.3 1.499 SOURCE1 1204 0.0159 0.0183 cx-cy 321.5 1.515 SOURCE3 2 0.0000 0.0000 cx-f 347.2 1.358 SOURCE2 3 0.0047 0.0050 cx-h1 344.3 1.087 SOURCE3 10 0.0013 0.0017 cx-h2 350.1 1.083 SOURCE3 2 0.0000 0.0000 cx-hc 345.8 1.086 SOURCE3 44 0.0009 0.0011 cx-n 315.7 1.475 SOURCE3 1 0.0000 0.0000 cx-n2 309.1 1.482 SOURCE3 2 0.0000 0.0000 cx-n3 318.7 1.472 SOURCE1 134 0.0000 0.0000 cx-oh 387.4 1.361 SOURCE3 3 0.0017 0.0018 cx-os 320.1 1.420 SOURCE3 7 0.0205 0.0222 cx-p3 227.6 1.867 SOURCE2 1 0.0000 0.0000 cx-s4 225.3 1.822 SOURCE2 1 0.0000 0.0000 cx-s6 283.7 1.731 SOURCE2 1 0.0000 0.0000 cx-ss 229.2 1.815 SOURCE2 1 0.0000 0.0000 cy-cy 286.8 1.554 SOURCE1 742 0.0013 0.0041 cy-h1 330.4 1.097 SOURCE3 17 0.0042 0.0058 cy-hc 334.5 1.094 SOURCE3 63 0.0012 0.0014 cy-n3 307.2 1.484 SOURCE1 21 0.0000 0.0000 cy-oh 325.2 1.415 SOURCE3 2 0.0000 0.0000 cy-os 280.7 1.462 SOURCE3 4 0.0101 0.0101 f -n 391.7 1.397 SOURCE3 3 0.0106 0.0112 f -n1 375.7 1.410 SOURCE0 1 f -n2 337.5 1.444 SOURCE3 5 0.0292 0.0377 f -n3 380.6 1.406 SOURCE1 9 0.0000 0.0000 f -n4 526.8 1.308 SOURCE3 2 0.0000 0.0000 f -na 374.5 1.411 SOURCE3 7 0.0537 0.0611 f -nh 357.1 1.426 SOURCE3 3 0.0080 0.0085 f -no 314.4 1.467 SOURCE2 1 0.0000 0.0000 f -o 442.2 1.330 SOURCE0 1 f -oh 305.4 1.444 SOURCE3 1 0.0000 0.0000 f -os 326.2 1.423 SOURCE3 2 0.0000 0.0000 f -p2 287.3 1.536 SOURCE3 7 0.1437 0.2054 f -p3 254.5 1.578 SOURCE2 8 0.0093 0.0103 f -p4 246.0 1.590 SOURCE0 1 f -p5 253.8 1.579 SOURCE1 72 0.0000 0.0000 f -s 233.3 1.660 SOURCE0 1 f -s2 244.4 1.643 SOURCE2 1 0.0000 0.0000 f -s4 282.4 1.591 SOURCE2 4 0.0065 0.0065 f -s6 312.1 1.556 SOURCE2 5 0.0163 0.0220 f -sh 240.4 1.649 SOURCE3 1 0.0000 0.0000 f -ss 250.5 1.634 SOURCE3 3 0.0147 0.0156 hn-n 410.2 1.009 SOURCE3 149 0.0089 0.0098 hn-n1 455.1 0.986 SOURCE2 1 0.0000 0.0000 hn-n2 375.5 1.029 SOURCE3 108 0.0070 0.0096 hn-n3 394.1 1.018 SOURCE3 157 0.0063 0.0086 hn-n4 369.0 1.033 SOURCE3 264 0.0054 0.0082 hn-na 406.6 1.011 SOURCE3 46 0.0076 0.0107 hn-nh 401.2 1.014 SOURCE3 209 0.0068 0.0091 hn-no 385.6 1.023 SOURCE3 1 0.0000 0.0000 ho-o 357.9 0.981 SOURCE3 1 0.0000 0.0000 ho-oh 369.6 0.974 SOURCE3 367 0.0069 0.0105 hp-p2 385.1 1.336 SOURCE3 87 0.1430 0.1706 hp-p3 303.1 1.409 SOURCE3 101 0.0170 0.0617 hp-p4 368.7 1.349 SOURCE3 17 0.1277 0.1577 hp-p5 305.0 1.407 SOURCE3 7 0.0049 0.0062 hs-s 286.4 1.353 SOURCE3 1 0.0000 0.0000 hs-s4 266.4 1.375 SOURCE3 5 0.0004 0.0004 hs-s6 280.8 1.359 SOURCE3 5 0.0012 0.0015 hs-sh 302.2 1.337 SOURCE3 98 0.0150 0.0486 i -i 109.2 2.917 SOURCE1 1 0.0000 0.0000 i -n 278.3 2.098 SOURCE3 5 0.0153 0.0156 i -n1 302.1 2.060 SOURCE0 1 i -n2 182.6 2.304 SOURCE3 6 0.1010 0.1186 i -n3 231.8 2.185 SOURCE3 3 0.0412 0.0437 i -n4 246.6 2.155 SOURCE3 3 0.0158 0.0168 i -na 260.5 2.129 SOURCE3 8 0.0838 0.1276 i -nh 249.2 2.150 SOURCE3 1 0.0000 0.0000 i -no 211.0 2.231 SOURCE3 1 0.0000 0.0000 i -o 323.8 1.980 SOURCE0 1 i -oh 247.9 2.101 SOURCE3 2 0.0000 0.0000 i -os 233.6 2.129 SOURCE3 3 0.0138 0.0146 i -p2 108.2 2.643 SOURCE3 6 0.0266 0.0297 i -p3 123.6 2.566 SOURCE3 3 0.0015 0.0016 i -p4 183.0 2.352 SOURCE3 4 0.2600 0.2600 i -p5 117.3 2.596 SOURCE3 3 0.0135 0.0143 i -s 175.1 2.430 SOURCE0 1 i -s4 82.8 2.870 SOURCE0 1 i -s6 82.8 2.870 SOURCE3 1 0.0000 0.0000 i -sh 138.5 2.560 SOURCE0 1 i -ss 135.9 2.571 SOURCE3 3 0.0061 0.0065 n -n 469.7 1.390 SOURCE3 5 0.0035 0.0038 n -n1 553.9 1.340 SOURCE0 1 n -n2 499.7 1.371 SOURCE3 9 0.0164 0.0200 n -n3 443.3 1.408 SOURCE3 5 0.0077 0.0087 n -n4 410.8 1.432 SOURCE3 5 0.0096 0.0098 n -na 486.8 1.379 SOURCE3 11 0.0052 0.0071 n -nc 532.1 1.352 SOURCE3 4 0.0055 0.0058 n -nd 532.1 1.352 SOURCE3 4 same as n -nc n -nh 437.7 1.412 SOURCE3 4 0.0035 0.0037 n -no 381.2 1.456 SOURCE3 4 0.0278 0.0327 n -o 646.6 1.264 SOURCE3 9 0.0336 0.0381 n -oh 395.4 1.410 SOURCE3 6 0.0078 0.0106 n -os 372.3 1.429 SOURCE3 7 0.0364 0.0528 n -p2 310.3 1.733 SOURCE3 8 0.0143 0.0217 n -p3 282.2 1.770 SOURCE3 9 0.0102 0.0118 n -p4 309.5 1.734 SOURCE3 1 0.0000 0.0000 n -p5 327.0 1.713 SOURCE3 4 0.0084 0.0109 n -pc 304.8 1.740 SOURCE3 3 0.0009 0.0010 n -pd 304.8 1.740 SOURCE3 3 same as n -pc n -s 247.5 1.767 SOURCE3 3 0.0011 0.0011 n -s4 238.2 1.782 SOURCE3 4 0.0154 0.0214 n -s6 270.8 1.732 SOURCE3 4 0.0177 0.0224 n -sh 273.6 1.728 SOURCE3 4 0.0108 0.0128 n -ss 281.6 1.717 SOURCE3 7 0.0120 0.0133 n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000 n1-n1 1365.7 1.100 SOURCE3 n1-n2 857.4 1.216 SOURCE1 19 0.0000 0.0000 n1-n3 535.7 1.350 SOURCE0 1 n1-n4 518.2 1.360 SOURCE0 1 n1-na 535.7 1.350 SOURCE0 1 n1-nc 857.4 1.216 SOURCE1 38 0.0000 0.0000 n1-nd 857.4 1.216 SOURCE1 38 0.0000 0.0000 n1-ne 751.9 1.252 SOURCE2 1 0.0000 0.0000 n1-nf 751.9 1.252 SOURCE2 1 same as n1-ne n1-nh 553.9 1.340 SOURCE0 1 n1-no 454.8 1.400 SOURCE0 1 n1-o 617.5 1.277 SOURCE3 5 0.0340 0.0438 n1-oh 569.8 1.300 SOURCE0 1 n1-os 550.5 1.310 SOURCE0 1 n1-p2 358.8 1.678 SOURCE3 2 0.0282 0.0282 n1-p3 376.7 1.660 SOURCE0 1 n1-p4 353.0 1.680 SOURCE3 n1-p5 482.7 1.571 SOURCE1 132 0.0000 0.0000 n1-s 328.7 1.659 SOURCE3 6 0.0693 0.0789 n1-s2 604.3 1.449 SOURCE2 2 0.0010 0.0010 n1-s4 336.8 1.650 SOURCE0 1 n1-s6 670.3 1.416 SOURCE2 2 0.0000 0.0000 n1-sh 376.1 1.610 SOURCE0 1 n1-ss 376.1 1.610 SOURCE0 1 n2-n2 702.7 1.271 SOURCE3 27 0.0228 0.0347 n2-n3 574.8 1.329 SOURCE2 1 0.0000 0.0000 n2-n4 200.8 1.679 SOURCE3 7 0.2778 0.3138 n2-na 450.4 1.403 SOURCE3 14 0.0399 0.0575 n2-nc 743.9 1.255 SOURCE1 13 same as n2-nd n2-nd 743.9 1.255 SOURCE1 13 0.0000 0.0000 n2-ne 685.5 1.278 SOURCE3 30 0.0224 0.0302 n2-nf 685.5 1.278 SOURCE3 30 same as n2-ne n2-nh 525.1 1.356 SOURCE3 22 0.0218 0.0300 n2-no 231.9 1.626 SOURCE3 4 0.1591 0.1933 n2-o 789.9 1.209 SOURCE3 20 0.0284 0.0344 n2-oh 416.2 1.394 SOURCE1 67 0.0000 0.0000 n2-os 400.5 1.406 SOURCE3 10 0.0120 0.0147 n2-p2 438.3 1.605 SOURCE3 35 0.0392 0.0737 n2-p3 286.5 1.764 SOURCE3 7 0.0320 0.0374 n2-p4 317.7 1.724 SOURCE0 1 n2-p5 445.8 1.599 SOURCE1 7 0.0000 0.0000 n2-pe 527.9 1.540 SOURCE3 20 0.1112 0.1392 n2-pf 527.9 1.540 SOURCE3 20 same as n2-pe n2-s 458.1 1.541 SOURCE1 37 0.0000 0.0000 n2-s2 499.0 1.512 SOURCE2 1 0.0000 0.0000 n2-s4 376.1 1.610 SOURCE0 1 n2-s6 468.9 1.533 SOURCE3 3 0.0144 0.0144 n2-sh 266.6 1.738 SOURCE3 5 0.0405 0.0511 n2-ss 331.4 1.656 SOURCE1 36 0.0000 0.0000 n3-n3 383.6 1.454 SOURCE1 44 0.0000 0.0000 n3-n4 434.9 1.414 SOURCE1 13 0.0000 0.0000 n3-na 426.7 1.420 SOURCE1 68 0.0000 0.0000 n3-nh 426.7 1.420 SOURCE1 68 0.0000 0.0000 n3-no 394.5 1.445 SOURCE3 3 0.0196 0.0208 n3-o 564.0 1.303 SOURCE3 4 0.1197 0.1217 n3-oh 413.5 1.396 SOURCE1 28 0.0000 0.0000 n3-os 359.6 1.440 SOURCE1 34 0.0301 0.0315 n3-p2 366.6 1.670 SOURCE0 1 n3-p3 312.8 1.730 SOURCE1 40 0.0000 0.0000 n3-p4 341.1 1.697 SOURCE1 88 0.0000 0.0000 n3-p5 373.6 1.663 SOURCE1 501 0.0033 0.0086 n3-s 232.3 1.792 SOURCE3 3 0.0168 0.0178 n3-s4 251.3 1.761 SOURCE3 6 0.0563 0.0766 n3-s6 353.8 1.632 SOURCE1 99 0.0090 0.0136 n3-sh 265.9 1.739 SOURCE3 3 0.0145 0.0154 n3-ss 277.9 1.722 SOURCE3 5 0.0172 0.0207 n4-n4 349.9 1.484 SOURCE3 4 0.0089 0.0089 n4-na 407.0 1.435 SOURCE3 9 0.0242 0.0390 n4-nh 369.7 1.466 SOURCE3 5 0.0097 0.0108 n4-no 354.2 1.480 SOURCE0 1 n4-o 463.6 1.361 SOURCE3 3 0.0039 0.0041 n4-oh 408.2 1.400 SOURCE3 3 0.0108 0.0115 n4-os 381.8 1.421 SOURCE3 5 0.0225 0.0249 n4-p2 185.9 1.942 SOURCE3 10 0.0514 0.0643 n4-p3 215.1 1.880 SOURCE3 5 0.0143 0.0146 n4-p4 187.6 1.938 SOURCE3 1 0.0000 0.0000 n4-p5 242.9 1.830 SOURCE3 5 0.0082 0.0087 n4-py 204.2 1.902 SOURCE3 4 0.0000 0.0000 n4-s 210.3 1.832 SOURCE3 3 0.0004 0.0004 n4-s4 151.0 1.972 SOURCE3 3 0.0187 0.0198 n4-s6 172.7 1.914 SOURCE3 5 0.0414 0.0432 n4-sh 221.5 1.811 SOURCE3 3 0.0025 0.0027 n4-ss 221.0 1.812 SOURCE3 5 0.0061 0.0064 na-na 453.3 1.401 SOURCE1 40 0.0000 0.0000 na-nc 535.7 1.350 SOURCE3 152 0.0117 0.0180 na-nd 535.7 1.350 SOURCE3 152 0.0117 0.0180 na-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000 na-no 401.9 1.439 SOURCE3 9 0.0241 0.0289 na-o 644.3 1.265 SOURCE1 25 0.0345 0.0347 na-oh 412.2 1.397 SOURCE3 9 0.0161 0.0217 na-os 355.2 1.444 SOURCE3 45 0.0349 0.0423 na-p2 297.8 1.749 SOURCE3 11 0.0164 0.0192 na-p3 288.0 1.762 SOURCE3 8 0.0101 0.0113 na-p4 492.4 1.564 SOURCE3 5 0.2116 0.2161 na-p5 325.3 1.715 SOURCE3 11 0.0197 0.0238 na-pc 311.1 1.732 SOURCE3 81 0.0124 0.0207 na-pd 311.1 1.732 SOURCE3 81 same as na-pc na-py 327.8 1.712 SOURCE3 2 0.0000 0.0000 na-s 248.7 1.765 SOURCE3 8 0.0083 0.0095 na-s4 231.7 1.793 SOURCE3 10 0.0316 0.0421 na-s6 274.3 1.727 SOURCE3 10 0.0169 0.0201 na-sh 278.6 1.721 SOURCE3 9 0.0101 0.0113 na-ss 270.1 1.733 SOURCE3 38 0.0280 0.0412 na-sy 274.3 1.727 SOURCE3 1 nb-nb 550.2 1.342 SOURCE1 15 0.0307 0.0314 nb-pb 461.1 1.587 SOURCE1 162 0.0076 0.0091 nc-nc 486.8 1.379 SOURCE3 9 0.0145 0.0164 nc-nd 602.9 1.315 SOURCE3 9 0.0205 0.0221 nc-os 414.9 1.395 SOURCE1 46 0.0163 0.0188 nc-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 nc-sy 439.8 1.555 SOURCE3 2 nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164 nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd nd-os 414.9 1.395 SOURCE1 46 0.0163 0.0188 nd-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 nd-sy 439.8 1.555 SOURCE3 2 ne-ne 355.3 1.479 SOURCE3 19 0.0960 0.1705 ne-nf 738.6 1.257 SOURCE3 1 0.0000 0.0000 ne-o 736.4 1.228 SOURCE3 40 0.0207 0.0255 ne-p2 493.9 1.563 SOURCE3 14 0.0950 0.1325 ne-pe 327.8 1.712 SOURCE3 28 0.0848 0.1076 ne-px 336.6 1.702 SOURCE3 11 0.0578 0.0883 ne-py 320.2 1.721 SOURCE3 15 0.0497 0.0702 ne-s 463.5 1.537 SOURCE3 22 0.1396 0.1708 ne-sx 207.3 1.838 SOURCE3 7 0.0760 0.1060 ne-sy 257.1 1.752 SOURCE3 7 0.0640 0.0814 nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf nf-o 736.4 1.228 SOURCE3 40 same as ne- o nf-p2 493.9 1.563 SOURCE3 14 same as ne-p2 nf-pf 327.8 1.712 SOURCE3 28 same as ne-pe nf-px 336.6 1.702 SOURCE3 11 same as ne-px nf-py 320.2 1.721 SOURCE3 15 same as ne-py nf-s 463.5 1.537 SOURCE3 22 same as ne- s nf-sx 207.3 1.838 SOURCE3 7 same as ne-sx nf-sy 257.1 1.752 SOURCE3 7 same as ne-sy nh-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000 nh-no 381.2 1.456 SOURCE3 4 0.0364 0.0370 nh-o 596.2 1.287 SOURCE3 3 0.0424 0.0450 nh-oh 359.6 1.440 SOURCE3 1 0.0000 0.0000 nh-os 358.5 1.441 SOURCE3 3 0.0029 0.0031 nh-p2 357.8 1.679 SOURCE3 17 0.0422 0.0872 nh-p3 312.8 1.730 SOURCE3 3 0.0015 0.0016 nh-p4 333.1 1.706 SOURCE3 3 0.0008 0.0008 nh-p5 365.6 1.671 SOURCE3 3 0.0007 0.0007 nh-s 237.0 1.784 SOURCE3 3 0.0072 0.0076 nh-s4 259.1 1.749 SOURCE3 3 0.0192 0.0203 nh-s6 300.0 1.693 SOURCE3 3 0.0036 0.0038 nh-sh 288.3 1.708 SOURCE3 1 0.0000 0.0000 nh-ss 288.3 1.708 SOURCE1 52 0.0015 0.0015 nh-sy 324.2 1.664 SOURCE3 1 0.0000 0.0000 no-no 138.3 1.824 SOURCE3 1 0.0000 0.0000 no-o 761.2 1.219 SOURCE1 1838 0.0023 0.0049 no-oh 400.5 1.406 SOURCE2 1 0.0000 0.0000 no-os 320.8 1.477 SOURCE3 4 0.0526 0.0532 no-p2 306.3 1.738 SOURCE3 10 0.2024 0.2231 no-p3 234.7 1.844 SOURCE3 3 0.0005 0.0005 no-p4 220.4 1.870 SOURCE3 3 0.0005 0.0006 no-p5 240.5 1.834 SOURCE3 4 0.0019 0.0020 no-s 263.8 1.742 SOURCE3 2 0.0000 0.0000 no-s4 143.0 1.996 SOURCE3 3 0.0295 0.0313 no-s6 149.6 1.976 SOURCE3 3 0.0490 0.0520 no-sh 225.4 1.804 SOURCE3 1 0.0000 0.0000 no-ss 212.4 1.828 SOURCE3 3 0.0230 0.0244 o -o 384.3 1.430 SOURCE3 2 0.0500 0.0500 o -oh 294.6 1.517 SOURCE3 2 0.0000 0.0000 o -os 306.3 1.504 SOURCE3 3 0.0110 0.0117 o -p2 449.7 1.508 SOURCE3 17 0.0167 0.0306 o -p3 440.4 1.515 SOURCE3 35 0.0214 0.0297 o -p4 456.4 1.503 SOURCE3 42 0.0343 0.0749 o -p5 487.7 1.481 SOURCE1 263 0.0180 0.0205 o -pe 432.6 1.521 SOURCE3 20 0.0138 0.0171 o -pf 432.6 1.521 SOURCE3 20 same as o -pe o -px 459.2 1.501 SOURCE3 37 0.0125 0.0160 o -py 477.5 1.488 SOURCE3 63 0.0063 0.0091 o -s 194.8 1.802 SOURCE3 2 0.0000 0.0000 o -s2 333.6 1.599 SOURCE3 3 0.0666 0.0707 o -s4 448.7 1.497 SOURCE1 90 0.0000 0.0000 o -s6 541.1 1.436 SOURCE1 1038 0.0072 0.0128 o -sh 328.0 1.605 SOURCE3 2 0.0000 0.0000 o -ss 398.5 1.537 SOURCE3 3 0.0434 0.0501 o -sx 434.2 1.508 SOURCE3 40 0.0083 0.0130 o -sy 493.0 1.466 SOURCE3 92 0.0077 0.0114 oh-oh 340.5 1.469 SOURCE3 1 0.0000 0.0000 oh-os 342.6 1.467 SOURCE3 3 0.0065 0.0072 oh-p2 316.8 1.630 SOURCE3 8 0.0600 0.0916 oh-p3 278.8 1.677 SOURCE3 3 0.0140 0.0148 oh-p4 307.4 1.641 SOURCE3 4 0.0092 0.0092 oh-p5 321.2 1.625 SOURCE3 92 0.0293 0.0451 oh-py 332.1 1.613 SOURCE3 79 0.0111 0.0138 oh-s 190.0 1.812 SOURCE3 2 0.0000 0.0000 oh-s4 274.3 1.670 SOURCE3 3 0.0173 0.0184 oh-s6 344.1 1.588 SOURCE3 13 0.0072 0.0091 oh-sh 258.6 1.692 SOURCE3 2 0.0003 0.0003 oh-ss 265.6 1.682 SOURCE3 4 0.0131 0.0131 oh-sy 302.6 1.634 SOURCE3 4 0.0153 0.0154 os-os 343.6 1.466 SOURCE1 20 0.0047 0.0067 os-p2 371.9 1.573 SOURCE1 16 0.0000 0.0000 os-p3 272.2 1.686 SOURCE3 6 0.0141 0.0201 os-p4 311.6 1.636 SOURCE3 4 0.0056 0.0057 os-p5 342.5 1.602 SOURCE1 248 0.0332 0.0400 os-py 328.5 1.617 SOURCE3 17 0.0082 0.0139 os-s 195.8 1.800 SOURCE3 3 0.0049 0.0052 os-s4 253.9 1.699 SOURCE3 8 0.0194 0.0223 os-s6 355.0 1.577 SOURCE1 75 0.0019 0.0030 os-sh 273.6 1.671 SOURCE3 3 0.0100 0.0106 os-ss 250.5 1.704 SOURCE3 9 0.0241 0.0277 os-sy 253.9 1.699 SOURCE3 1 0.0000 0.0000 p2-p2 490.3 1.786 SOURCE3 25 0.3198 0.3488 p2-p3 211.9 2.152 SOURCE3 9 0.1116 0.1777 p2-p4 200.4 2.179 SOURCE0 1 p2-p5 199.9 2.180 SOURCE0 1 p2-pe 401.6 1.867 SOURCE3 16 0.3079 0.3571 p2-pf 401.6 1.867 SOURCE3 16 same as p2-pe p2-s 361.6 1.772 SOURCE3 26 0.2523 0.3014 p2-s4 139.4 2.190 SOURCE0 1 p2-s6 142.3 2.180 SOURCE0 1 p2-sh 224.0 1.971 SOURCE3 10 0.2263 0.2829 p2-ss 226.6 1.966 SOURCE3 10 0.2189 0.2739 p3-p3 186.5 2.214 SOURCE1 41 0.0000 0.0000 p3-p4 185.7 2.216 SOURCE3 3 0.0010 0.0011 p3-p5 186.9 2.213 SOURCE3 9 0.0257 0.0265 p3-s 179.7 2.070 SOURCE0 1 p3-s4 173.2 2.087 SOURCE3 8 0.1935 0.2235 p3-s6 176.9 2.077 SOURCE3 11 0.1085 0.1420 p3-sh 157.3 2.132 SOURCE3 3 0.0073 0.0078 p3-ss 161.0 2.121 SOURCE3 3 0.0056 0.0059 p4-p4 273.1 2.034 SOURCE1 1 0.0000 0.0000 p4-p5 178.0 2.237 SOURCE0 1 p4-s 152.7 2.146 SOURCE3 5 0.0571 0.0601 p4-s4 123.2 2.251 SOURCE0 1 p4-s6 118.9 2.269 SOURCE0 1 p4-sh 163.1 2.115 SOURCE3 4 0.0006 0.0008 p4-ss 167.0 2.104 SOURCE3 4 0.0042 0.0044 p5-p5 261.4 2.054 SOURCE1 1 0.0000 0.0000 p5-s 250.8 1.922 SOURCE1 89 0.0097 0.0140 p5-s4 191.9 2.040 SOURCE0 1 p5-s6 191.9 2.040 SOURCE0 1 p5-sh 175.0 2.082 SOURCE3 3 0.0033 0.0035 p5-ss 164.8 2.110 SOURCE3 6 0.0379 0.0531 pe-pe 240.7 2.092 SOURCE3 7 0.1280 0.1369 pe-pf 260.8 2.055 SOURCE3 1 0.0000 0.0000 pe-px 291.4 2.005 SOURCE3 12 0.2364 0.2609 pe-py 278.6 2.025 SOURCE3 12 0.2453 0.2617 pe-s 374.7 1.758 SOURCE3 31 0.2925 0.3197 pe-sx 145.9 2.168 SOURCE3 9 0.1092 0.1743 pe-sy 133.0 2.213 SOURCE3 6 0.0106 0.0127 pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf pf-px 291.4 2.005 SOURCE3 12 same as pe-px pf-py 278.6 2.025 SOURCE3 12 same as pe-py pf-s 374.7 1.758 SOURCE3 31 same as pe- s pf-sx 145.9 2.168 SOURCE3 9 same as pe-sx pf-sy 133.0 2.213 SOURCE3 6 same as pe-sy px-py 192.3 2.199 SOURCE3 5 0.0221 0.0238 px-sx 125.4 2.242 SOURCE3 3 0.0112 0.0119 px-sy 123.7 2.249 SOURCE3 3 0.0256 0.0272 py-py 197.5 2.186 SOURCE3 8 0.0110 0.0132 py-sx 121.2 2.259 SOURCE3 7 0.0595 0.0603 py-sy 141.7 2.182 SOURCE3 5 0.0044 0.0047 s -s 169.0 2.030 SOURCE3 1 0.0000 0.0000 s -s2 229.2 1.897 SOURCE1 5 0.0000 0.0000 s -s4 152.8 2.076 SOURCE3 4 0.0345 0.0345 s -s6 166.0 2.038 SOURCE3 3 0.0293 0.0311 s -sh 142.0 2.110 SOURCE3 2 0.0000 0.0000 s -ss 148.5 2.089 SOURCE3 1 0.0000 0.0000 s4-s4 151.5 2.080 SOURCE0 1 s4-s6 151.5 2.080 SOURCE0 1 s4-sh 125.7 2.168 SOURCE3 3 0.0214 0.0227 s4-ss 126.2 2.166 SOURCE3 5 0.0241 0.0247 s6-s6 151.5 2.080 SOURCE0 1 s6-sh 142.6 2.108 SOURCE3 3 0.0136 0.0144 s6-ss 139.6 2.118 SOURCE3 5 0.0198 0.0209 sh-sh 158.9 2.058 SOURCE2 1 0.0000 0.0000 sh-ss 155.8 2.067 SOURCE3 3 0.0027 0.0029 ss-ss 161.7 2.050 SOURCE1 225 0.0015 0.0015 sx-sx 80.9 2.391 SOURCE3 3 0.0174 0.0185 sx-sy 105.3 2.255 SOURCE3 5 0.0703 0.0737 sy-sy 106.4 2.250 SOURCE3 3 0.0272 0.0289 HW-OW-HW 100. 104.52 TIP3P water HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds) C -C -O 80.0 120.00 Junmei et al, 1999 acrolein C -C -OH 80.0 120.00 Junmei et al, 1999 CA-C -CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA CA-C -OH 70.0 120.00 AA (not used in tyr) CB-C -NA 70.0 111.30 NA CB-C -O 80.0 128.80 CM-C -NA 70.0 114.10 CM-C -O 80.0 125.30 CT-C -O 80.0 120.40 CT-C -O2 70.0 117.00 CT-C -N 70.0 116.60 AA general CT-C -CT 63.0 117.00 Junmei et al, 1999 CT-C -OS 80.0 115.00 Junmei et al, 1999 CT-C -OH 80.0 110.00 Junmei et al, 1999 N*-C -NA 70.0 115.40 N*-C -NC 70.0 118.60 N*-C -O 80.0 120.90 NA-C -O 80.0 120.60 NC-C -O 80.0 122.50 N -C -O 80.0 122.90 AA general O -C -O 80.0 126.00 AA COO- terminal residues O -C -OH 80.0 120.00 (check with Junmei for: theta0:120.0?) O -C -OS 80.0 125.00 Junmei et al, 1999 O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379) H4-C -C 50.0 120.00 Junmei et al, 1999 H4-C -CM 50.0 115.00 Junmei et al, 1999 H4-C -CT 50.0 115.00 Junmei et al, 1999 H4-C -O 50.0 120.00 Junmei et al, 1999 H4-C -OH 50.0 120.00 Junmei et al, 1999 H5-C -N 50.0 120.00 Junmei et al, 1999 H5-C -O 50.0 119.00 Junmei et al, 1999 H5-C -OH 50.0 107.00 Junmei et al, 1999 H5-C -OS 50.0 107.00 Junmei et al, 1999 C -CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes C -CA-HA 50.0 120.00 AA (not used in tyr) CA-CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes CA-CA-CB 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes CA-CA-CT 70.0 120.00 CA-CA-HA 50.0 120.00 CA-CA-H4 50.0 120.00 CA-CA-OH 70.0 120.00 replacement in tyr CA-CA-CN 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA trp CB-CA-HA 50.0 120.00 CB-CA-H4 50.0 120.00 CB-CA-N2 70.0 123.50 CB-CA-NC 70.0 117.30 CM-CA-N2 70.0 120.10 CM-CA-NC 70.0 121.50 CN-CA-HA 50.0 120.00 AA trp NA-CA-NC 70.0 123.30 N2-CA-NA 70.0 116.00 N2-CA-NC 70.0 119.30 N2-CA-N2 70.0 120.00 AA arg F -CA-CA 70.0 121.00 Junmei et al,99 Cl-CA-CA 70.0 118.80 Junmei et al,99 Br-CA-CA 70.0 118.80 Junmei et al,99 I -CA-CA 70.0 118.80 Junmei et al,99 C -CB-CB 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; NA gua C -CB-NB 70.0 130.00 CA-CB-CB 63.0 117.30 changed from 85.0 bsd on C6H6 nmodes; NA ade CA-CB-NB 70.0 132.40 CB-CB-N* 70.0 106.20 CB-CB-NB 70.0 110.40 CB-CB-NC 70.0 127.70 C*-CB-CA 63.0 134.90 changed from 85.0 bsd on C6H6 nmodes; AA trp C*-CB-CN 63.0 108.80 changed from 85.0 bsd on C6H6 nmodes; AA trp CA-CB-CN 63.0 116.20 changed from 85.0 bsd on C6H6 nmodes; AA trp N*-CB-NC 70.0 126.20 CD-CD-CM 63.0 120.00 Junmei et al, 1999 CD-CD-CT 70.0 120.00 Junmei et al, 1999 CM-CD-CT 70.0 120.00 Junmei et al, 1999 HA-CD-HA 35.0 119.00 Junmei et al, 1999 HA-CD-CD 50.0 120.00 Junmei et al, 1999 HA-CD-CM 50.0 120.00 Junmei et al, 1999 H5-CK-N* 50.0 123.05 H5-CK-NB 50.0 123.05 N*-CK-NB 70.0 113.90 C -CM-CM 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy C -CM-CT 70.0 119.70 C -CM-HA 50.0 119.70 C -CM-H4 50.0 119.70 CA-CM-CM 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt CA-CM-HA 50.0 123.30 CA-CM-H4 50.0 123.30 CM-CM-CT 70.0 119.70 CM-CM-HA 50.0 119.70 CM-CM-H4 50.0 119.70 CM-CM-N* 70.0 121.20 CM-CM-OS 80.0 125.00 Junmei et al, 1999 H4-CM-N* 50.0 119.10 H4-CM-OS 50.0 113.00 Junmei et al, 1999 HA-CM-HA 35.0 120.00 Junmei et al, 1999 HA-CM-CD 50.0 120.00 Junmei et al, 1999 HA-CM-CT 50.0 120.00 Junmei et al, 1999 NC-CQ-NC 70.0 129.10 H5-CQ-NC 50.0 115.45 H1-CT-H1 35.0 109.50 H1-CT-N* 50.0 109.50 changed based on NMA nmodes H1-CT-OH 50.0 109.50 changed based on NMA nmodes H1-CT-OS 50.0 109.50 changed based on NMA nmodes H1-CT-CM 50.0 109.50 Junmei et al, 1999 H1-CT-CY 50.0 110.00 Junmei et al, 1999 H1-CT-CZ 50.0 110.00 Junmei et al, 1999 H1-CT-N 50.0 109.50 AA general changed based on NMA nmodes H1-CT-S 50.0 109.50 AA cys changed based on NMA nmodes H1-CT-SH 50.0 109.50 AA cyx changed based on NMA nmodes H1-CT-N2 50.0 109.50 AA arg changed based on NMA nmodes H1-CT-NT 50.0 109.50 neutral amines H2-CT-H2 35.0 109.50 AA lys H2-CT-N* 50.0 109.50 changed based on NMA nmodes H2-CT-OS 50.0 109.50 changed based on NMA nmodes HP-CT-HP 35.0 109.50 AA lys, ch3nh4+ HP-CT-N3 50.0 109.50 AA lys, ch3nh3+, changed based on NMA nmodes HC-CT-HC 35.0 109.50 HC-CT-CM 50.0 109.50 changed based on NMA nmodes HC-CT-CD 50.0 109.50 Junmei et al, 1999 HC-CT-CZ 50.0 110.00 Junmei et al, 1999 C -CT-H1 50.0 109.50 AA general changed based on NMA nmodes C -CT-HP 50.0 109.50 AA zwitterion changed based on NMA nmodes C -CT-HC 50.0 109.50 AA gln changed based on NMA nmodes C -CT-N 63.0 110.10 AA general C -CT-N3 80.0 111.20 AA amino terminal residues C -CT-CT 63.0 111.10 AA general C -CT-OS 60.0 109.50 Junmei et al, 1999 CA-CT-HC 50.0 109.50 AA tyr changed based on NMA nmodes CC-CT-CT 63.0 113.10 AA his CC-CT-HC 50.0 109.50 AA his changed based on NMA nmodes CM-CT-CT 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99) CM-CT-OS 50.0 109.50 Junmei et al, 1999 CT-CT-CT 40.0 109.50 CT-CT-HC 50.0 109.50 changed based on NMA nmodes CT-CT-H1 50.0 109.50 changed based on NMA nmodes CT-CT-H2 50.0 109.50 changed based on NMA nmodes CT-CT-HP 50.0 109.50 changed based on NMA nmodes CT-CT-N* 50.0 109.50 CT-CT-OH 50.0 109.50 CT-CT-OS 50.0 109.50 CT-CT-S 50.0 114.70 AA cyx (SCHERAGA JPC 79,1428) CT-CT-SH 50.0 108.60 AA cys CT-CT-CA 63.0 114.00 AA phe tyr (SCH JPC 79,2379) CT-CT-N2 80.0 111.20 AA arg (JCP 76, 1439) CT-CT-N 80.0 109.70 AA ala, general (JACS 94, 2657) CT-CT-N3 80.0 111.20 AA lys (JCP 76, 1439) CT-CT-NT 80.0 111.20 neutral amines CT-CT-CY 63.0 110.00 Junmei et al, 1999 CT-CT-CZ 63.0 110.00 Junmei et al, 1999 C*-CT-CT 63.0 115.60 AA trp C*-CT-HC 50.0 109.50 AA trp changed based on NMA nmodes OS-CT-OS 160.0 101.00 Junmei et al, 1999 OS-CT-CY 50.0 110.00 Junmei et al, 1999 OS-CT-CZ 50.0 110.00 Junmei et al, 1999 OS-CT-CZ 50.0 110.00 Junmei et al, 1999 OS-CT-CY 50.0 110.00 Junmei et al, 1999 OS-CT-N* 50.0 109.50 F -CT-F 77.0 109.10 JCC,13,(1992),963; F -CT-H1 50.0 109.50 JCC,13,(1992),963; F -CT-CT 50.0 109.00 F -CT-H2 50.0 109.50 Cl-CT-CT 50.0 108.50 (6-31g* opt value) Cl-CT-H1 50.0 108.50 (6-31g* opt value) Br-CT-CT 50.0 108.00 Junmei et al 99 Br-CT-H1 50.0 106.50 Junmei et al 99 I -CT-CT 50.0 106.00 Junmei et al,99 CT-CC-NA 70.0 120.00 AA his CT-CC-CV 70.0 120.00 AA his CT-CC-NB 70.0 120.00 AA his CV-CC-NA 70.0 120.00 AA his CW-CC-NA 70.0 120.00 AA his CW-CC-NB 70.0 120.00 AA his CT-CC-CW 70.0 120.00 AA his H5-CR-NA 50.0 120.00 AA his H5-CR-NB 50.0 120.00 AA his NA-CR-NA 70.0 120.00 AA his NA-CR-NB 70.0 120.00 AA his CC-CV-H4 50.0 120.00 AA his CC-CV-NB 70.0 120.00 AA his H4-CV-NB 50.0 120.00 AA his CC-CW-H4 50.0 120.00 AA his CC-CW-NA 70.0 120.00 AA his C*-CW-H4 50.0 120.00 AA trp C*-CW-NA 70.0 108.70 AA trp H4-CW-NA 50.0 120.00 AA his CB-C*-CT 70.0 128.60 AA trp CB-C*-CW 63.0 106.40 changed from 85.0 bsd on C6H6 nmodes; AA trp CT-C*-CW 70.0 125.00 AA trp CA-CN-CB 63.0 122.70 changed from 85.0 bsd on C6H6 nmodes; AA trp CA-CN-NA 70.0 132.80 AA trp CB-CN-NA 70.0 104.40 AA trp CT-CY-NY 80.0 180.00 Junmei et al, 1999 CT-CZ-CZ 80.0 180.00 Junmei et al, 1999 CZ-CZ-HZ 50.0 180.00 Junmei et al, 1999 C -N -CT 50.0 121.90 AA general C -N -H 50.0 120.00 AA general, gln, asn,changed based on NMA nmodes CT-N -H 50.0 118.04 AA general, changed based on NMA nmodes CT-N -CT 50.0 118.00 AA pro (DETAR JACS 99,1232) H -N -H 35.0 120.00 ade,cyt,gua,gln,asn ** C -N*-CM 70.0 121.60 C -N*-CT 70.0 117.60 C -N*-H 50.0 119.20 changed based on NMA nmodes CB-N*-CK 70.0 105.40 CB-N*-CT 70.0 125.80 CB-N*-H 50.0 125.80 for unmethylated n.a. bases,chngd bsd NMA nmodes CK-N*-CT 70.0 128.80 CK-N*-H 50.0 128.80 for unmethylated n.a. bases,chngd bsd NMA nmodes CM-N*-CT 70.0 121.20 CM-N*-H 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes CA-N2-H 50.0 120.00 CA-N2-CT 50.0 123.20 AA arg CT-N2-H 50.0 118.40 AA arg H -N2-H 35.0 120.00 CT-N3-H 50.0 109.50 AA lys, changed based on NMA nmodes CT-N3-CT 50.0 109.50 AA pro/nt H -N3-H 35.0 109.50 AA lys, AA(end) CT-NT-H 50.0 109.50 neutral amines CT-NT-CT 50.0 109.50 neutral amines H -NT-H 35.0 109.50 neutral amines C -NA-C 70.0 126.40 C -NA-CA 70.0 125.20 C -NA-H 50.0 116.80 changed based on NMA nmodes CA-NA-H 50.0 118.00 changed based on NMA nmodes CC-NA-CR 70.0 120.00 AA his CC-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CR-NA-CW 70.0 120.00 AA his CR-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CW-NA-H 50.0 120.00 AA his, changed based on NMA nmodes CN-NA-CW 70.0 111.60 AA trp CN-NA-H 50.0 123.10 AA trp, changed based on NMA nmodes CB-NB-CK 70.0 103.80 CC-NB-CR 70.0 117.00 AA his CR-NB-CV 70.0 117.00 AA his C -NC-CA 70.0 120.50 CA-NC-CB 70.0 112.20 CA-NC-CQ 70.0 118.60 CB-NC-CQ 70.0 111.00 C -OH-HO 50.0 113.00 (not used in tyr anymore) CA-OH-HO 50.0 113.00 replacement in tyr CT-OH-HO 55.0 108.50 HO-OH-P 45.0 108.50 C -OS-CT 60.0 117.00 Junmei et al, 1999 CM-OS-CT 60.0 117.00 Junmei et al, 1999 CT-OS-CT 60.0 109.50 CT-OS-P 100.0 120.50 P -OS-P 100.0 120.50 O2-P -OH 45.0 108.23 O2-P -O2 140.0 119.90 O2-P -OS 100.0 108.23 OH-P -OS 45.0 102.60 OS-P -OS 45.0 102.60 CT-S -CT 62.0 98.90 AA met CT-S -S 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428) CT-SH-HS 43.0 96.00 changed from 44.0 based on methanethiol nmodes HS-SH-HS 35.0 92.07 AA cys CB-NB-LP 150.0 126.0 NA CC-NB-LP 150.0 126.0 his,NA CK-NB-LP 150.0 126.0 NA CR-NB-LP 150.0 126.0 his,NA CV-NB-LP 150.0 126.0 his,NA C -NC-LP 150.0 120.0 NA CA-NC-LP 150.0 120.0 NA CB-NC-LP 150.0 120.0 NA CQ-NC-LP 150.0 120.0 NA CT-N3-LP 150.0 109.5 in neutral lysine H -N3-LP 150.0 109.5 in neutral lysine CT-NT-LP 150.0 109.5 H -NT-LP 150.0 109.5 C -O -LP 150.0 120.0 LP-O -LP 150.0 120.0 C -OH-LP 150.0 120.0 CT-OH-LP 150.0 109.5 HO-OH-LP 150.0 109.5 LP-OH-LP 150.0 109.5 C -OS-LP 150.0 109.5 CM-OS-LP 150.0 109.5 methyl vinyl ether CT-OS-LP 150.0 109.5 LP-OS-LP 150.0 109.5 CT-S -LP 150.0 90.0 cys,cyx,met CT-SH-LP 150.0 90.0 cys,cyx,met P -OS-LP 150.0 109.5 NA LP-S -LP 150.0 180.0 cys,cyx,met LP-SH-LP 150.0 180.0 cys,cyx,met HS-SH-LP 150.0 90.0 cys hw-ow-hw 100. 104.52 TIP3P water hw-hw-ow 0. 127.74 (found in crystallographic water with 3 bonds) br-c -br 66.9 113.10 SOURCE0 1 br-c -c3 63.3 110.74 SOURCE3 1 0.0000 0.0000 br-c -o 63.2 121.46 SOURCE3 5 1.5866 1.6264 c -c -c 62.3 111.68 SOURCE3 2 6.1226 6.1226 c -c -c3 61.7 116.86 SOURCE3 5 0.1552 0.1653 c -c -cc 64.0 111.67 SOURCE3 4 5.1992 5.5146 c -c -cd 64.0 111.67 SOURCE3 4 5.1992 5.5146 c -c -ha 44.8 115.43 SOURCE2 3 0.5556 0.6549 c -c -hc 44.6 117.08 SOURCE0 1 c -c -n 69.9 104.81 SOURCE3 2 0.0000 0.0000 c -c -o 66.8 122.34 SOURCE3 24 2.7100 3.2125 c -c -oh 68.2 113.23 SOURCE3 5 0.4643 0.5615 c1-c -c1 65.1 115.32 SOURCE0 1 c1-c -o 69.9 122.34 SOURCE0 1 c2-c -c2 67.2 116.78 SOURCE0 1 c2-c -ha 48.6 115.95 SOURCE0 1 c2-c -o 72.8 119.12 SOURCE3 2 0.0000 0.0000 c2-c -s 64.7 119.16 SOURCE3 2 0.0000 0.0000 c3-c -c3 62.8 116.05 SOURCE3 11 0.9292 1.0986 c3-c -ca 62.3 119.53 SOURCE3 3 0.4442 0.4712 c3-c -cc 67.2 104.51 SOURCE3 1 0.0000 0.0000 c3-c -cd 67.2 104.51 SOURCE3 1 same as c3-c -cc c3-c -ce 63.2 117.28 SOURCE3 2 0.7766 0.7766 c3-c -cf 63.2 117.28 SOURCE3 2 same as c3-c -ce c3-c -cg 64.3 115.00 SOURCE2 1 0.0000 0.0000 c3-c -ch 64.3 115.00 SOURCE2 1 same as c3-c -cg c3-c -cl 58.2 111.99 SOURCE3 2 0.0125 0.0125 c3-c -f 66.9 110.70 SOURCE2 1 0.0000 0.0000 c3-c -ha 46.0 115.22 SOURCE3 15 0.2737 0.3181 c3-c -i 56.9 112.94 SOURCE3 1 0.0000 0.0000 c3-c -n 67.9 115.15 SOURCE3 153 1.9677 2.7443 c3-c -n2 66.6 114.53 SOURCE0 1 c3-c -n4 64.6 112.26 SOURCE3 2 0.0000 0.0000 c3-c -ne 67.2 113.38 SOURCE3 1 0.0000 0.0000 c3-c -nf 67.2 113.38 SOURCE3 1 same as c3-c -ne c3-c -nh 68.2 113.58 SOURCE0 1 c3-c -o 68.0 123.11 SOURCE3 267 2.2483 3.0977 c3-c -oh 69.8 112.20 SOURCE3 14 1.4815 1.8324 c3-c -os 69.3 111.96 SOURCE3 15 1.8520 2.3072 c3-c -p3 74.5 116.42 SOURCE3 3 0.1217 0.1291 c3-c -p5 74.2 118.90 SOURCE0 1 c3-c -pe 74.2 114.85 SOURCE3 1 0.0000 0.0000 c3-c -pf 74.2 114.85 SOURCE3 1 same as c3-c -pe c3-c -px 74.2 115.60 SOURCE3 1 0.0000 0.0000 c3-c -py 74.5 118.16 SOURCE3 3 1.0121 1.0735 c3-c -s 62.0 123.73 SOURCE3 9 1.2078 1.4528 c3-c -s4 59.6 114.79 SOURCE0 1 c3-c -s6 59.7 114.72 SOURCE0 1 c3-c -sh 62.0 114.21 SOURCE3 3 2.0662 2.3916 c3-c -ss 62.4 114.32 SOURCE3 5 2.0411 2.7478 c3-c -sx 59.5 113.97 SOURCE3 3 0.0575 0.0610 c3-c -sy 59.9 114.28 SOURCE3 3 0.6921 0.7341 ca-c -ca 62.8 119.53 SOURCE3 1 0.0000 0.0000 ca-c -cc 64.8 114.09 SOURCE3 2 0.0000 0.0000 ca-c -cd 64.8 114.09 SOURCE3 2 0.0000 0.0000 ca-c -ha 46.8 114.12 SOURCE3 1 0.0000 0.0000 ca-c -n 69.4 112.03 SOURCE3 3 5.1757 5.5118 ca-c -o 68.7 123.44 SOURCE3 18 2.1221 2.5574 ca-c -oh 69.5 115.46 SOURCE3 3 1.8325 2.0619 ca-c -os 68.8 115.54 SOURCE3 5 2.1366 2.6708 ca-c -s 62.2 124.28 SOURCE3 2 2.3863 2.3863 ca-c -sh 61.1 118.63 SOURCE3 1 0.0000 0.0000 cc-c -cc 65.3 114.45 SOURCE3 7 5.3959 6.2434 cd-c -cd 65.3 114.45 SOURCE3 7 5.3959 6.2434 cc-c -cd 65.7 112.79 SOURCE3 1 0.0000 0.0000 cc-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407 cd-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407 cc-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784 cd-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784 cc-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842 cd-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842 cd-c -oh 71.5 111.59 SOURCE3 1 0.0000 0.0000 cc-c -oh 71.5 111.59 SOURCE3 1 same as cd-c -oh ce-c -ce 64.1 116.78 SOURCE3 1 0.0000 0.0000 cf-c -cf 64.1 116.78 SOURCE3 1 same as ce-c -ce ce-c -ha 46.9 115.22 SOURCE3 7 1.6044 2.4188 cf-c -ha 46.9 115.22 SOURCE3 7 same as ce-c -ha ce-c -n 68.9 115.01 SOURCE3 2 0.5478 0.5478 cf-c -n 68.9 115.01 SOURCE3 2 same as ce-c -n ce-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085 cf-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085 ce-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261 cf-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261 ce-c -s 64.1 117.80 SOURCE3 1 0.0000 0.0000 cf-c -s 64.1 117.80 SOURCE3 1 same as ce-c -s cg-c -cg 65.4 115.38 SOURCE3 1 0.0000 0.0000 ch-c -ch 65.4 115.38 SOURCE3 1 same as cg-c -cg cg-c -ha 47.8 113.90 SOURCE2 1 0.0000 0.0000 ch-c -ha 47.8 113.90 SOURCE2 1 same as cg-c -ha cg-c -o 70.2 122.31 SOURCE3 2 0.0000 0.0000 ch-c -o 70.2 122.31 SOURCE3 2 same as cg-c -o cl-c -cl 54.8 111.30 SOURCE2 1 0.0000 0.0000 cl-c -f 59.0 112.00 SOURCE2 1 0.0000 0.0000 cl-c -ha 40.4 109.90 SOURCE2 1 0.0000 0.0000 cl-c -o 59.8 121.51 SOURCE3 6 1.5810 1.6987 cl-c -s 56.7 127.60 SOURCE2 1 0.0000 0.0000 cx-c -cx 85.4 64.60 SOURCE2 1 0.0000 0.0000 cy-c -cy 70.1 90.55 SOURCE2 2 2.4500 2.4500 cy-c -o 64.1 135.74 SOURCE3 4 2.0890 2.0890 cy-c -os 74.8 94.37 SOURCE3 2 0.0000 0.0000 f -c -f 72.2 107.35 SOURCE2 2 0.2500 0.2500 f -c -h 51.5 109.90 SOURCE2 1 0.0000 0.0000 f -c -o 73.2 123.44 SOURCE0 1 f -c -s 63.4 124.00 SOURCE2 1 0.0000 0.0000 h -c -o 53.1 127.30 SOURCE2 1 0.0000 0.0000 ha-c -ha 37.9 115.61 SOURCE3 4 0.0329 0.0458 ha-c -i 36.7 110.58 SOURCE3 1 0.0000 0.0000 ha-c -n 52.4 112.37 SOURCE3 4 0.5562 0.6424 ha-c -o 54.3 121.94 SOURCE3 51 1.7337 2.3235 ha-c -oh 54.0 111.82 SOURCE3 4 1.9074 1.9375 ha-c -os 53.2 110.34 SOURCE3 8 1.6046 1.9344 ha-c -s 44.3 119.56 SOURCE3 3 0.7139 0.7586 hc-c -hc 39.3 115.68 SOURCE0 1 hc-c -n 51.1 120.00 SOURCE0 1 hc-c -nh 52.5 112.70 SOURCE0 1 hc-c -o 55.4 120.00 SOURCE0 1 hc-c -oh 54.1 113.70 SOURCE0 1 hc-c -os 52.9 113.58 SOURCE0 1 i -c -i 59.8 116.45 SOURCE3 1 0.0000 0.0000 i -c -o 55.5 122.02 SOURCE3 4 1.0210 1.2961 n -c -n 75.4 111.70 SOURCE3 11 2.6976 3.1820 n -c -nc 73.0 116.84 SOURCE3 2 0.8166 0.8166 n -c -nd 73.0 116.84 SOURCE3 2 same as n -c -nc n -c -o 75.8 122.03 SOURCE3 221 1.7197 2.3565 n -c -os 74.7 115.25 SOURCE3 1 0.0000 0.0000 n -c -s 65.7 123.88 SOURCE3 5 1.0157 1.2935 n -c -ss 67.7 107.69 SOURCE3 1 0.0000 0.0000 n2-c -n2 71.8 110.31 SOURCE0 1 n2-c -na 70.7 118.60 SOURCE0 1 n2-c -o 73.0 122.50 SOURCE0 1 n3-c -n3 72.4 112.98 SOURCE0 1 n3-c -o 74.1 122.26 SOURCE0 1 n4-c -n4 64.7 114.64 SOURCE3 1 0.0000 0.0000 n4-c -o 69.6 118.83 SOURCE3 4 3.8516 3.8516 na-c -na 73.2 115.40 SOURCE0 1 na-c -o 75.0 122.85 SOURCE0 1 nc-c -o 73.9 125.29 SOURCE3 2 0.9029 0.9029 nd-c -o 73.9 125.29 SOURCE3 2 same as nc-c -o ne-c -ne 72.4 110.31 SOURCE3 1 0.0000 0.0000 nf-c -nf 72.4 110.31 SOURCE3 1 same as ne-c -ne ne-c -o 72.8 124.39 SOURCE3 3 0.6099 0.6469 nf-c -o 72.8 124.39 SOURCE3 3 same as ne-c -o nh-c -nh 75.2 110.98 SOURCE0 1 nh-c -o 74.8 124.62 SOURCE0 1 no-c -no 66.5 109.28 SOURCE0 1 no-c -o 68.0 125.36 SOURCE0 1 o -c -o 79.1 127.33 SOURCE3 14 3.9382 4.4102 o -c -oh 77.4 122.88 SOURCE3 33 1.6641 2.1896 o -c -os 76.2 122.43 SOURCE3 39 2.7251 3.2180 o -c -p2 75.7 123.10 SOURCE0 1 o -c -p3 77.1 120.79 SOURCE0 1 o -c -pe 75.2 123.02 SOURCE3 3 0.1324 0.1404 o -c -pf 75.2 123.02 SOURCE3 3 same as o -c -pe o -c -px 76.7 119.10 SOURCE3 1 0.0000 0.0000 o -c -py 77.8 120.52 SOURCE3 6 4.7048 6.3825 o -c -s 68.2 120.44 SOURCE3 2 0.0000 0.0000 o -c -s4 61.2 121.15 SOURCE0 1 o -c -s6 61.7 119.45 SOURCE0 1 o -c -sh 64.2 121.41 SOURCE3 4 1.2105 1.4052 o -c -ss 64.6 122.29 SOURCE3 7 1.3372 1.9240 o -c -sx 60.7 121.15 SOURCE3 5 3.5627 3.6452 o -c -sy 61.9 119.32 SOURCE3 5 2.2318 2.4495 oh-c -oh 78.9 110.56 SOURCE3 2 0.5498 0.5498 oh-c -s 66.6 123.44 SOURCE3 1 0.0000 0.0000 os-c -os 77.8 107.49 SOURCE3 1 0.0000 0.0000 p2-c -p2 94.4 113.75 SOURCE0 1 p3-c -p3 93.5 118.04 SOURCE3 1 0.0000 0.0000 p3-c -py 107.5 90.08 SOURCE3 1 0.0000 0.0000 p5-c -p5 92.0 123.76 SOURCE0 1 pe-c -pe 93.9 113.77 SOURCE3 1 0.0000 0.0000 pf-c -pf 93.9 113.77 SOURCE3 1 same as pe-c -pe py-c -py 92.1 123.80 SOURCE3 1 0.0000 0.0000 s -c -s 65.0 120.40 SOURCE3 2 1.2766 1.2766 s -c -sh 62.5 121.94 SOURCE3 2 2.5846 2.5846 s -c -ss 61.9 125.90 SOURCE3 1 0.0000 0.0000 s4-c -s4 61.3 108.81 SOURCE0 1 s6-c -s6 59.4 115.75 SOURCE0 1 sh-c -sh 62.5 115.33 SOURCE3 1 0.0000 0.0000 ss-c -ss 63.8 113.00 SOURCE3 1 0.0000 0.0000 sx-c -sx 60.8 108.80 SOURCE3 1 0.0000 0.0000 sy-c -sy 59.5 115.78 SOURCE3 1 0.0000 0.0000 br-c1-c1 54.9 180.00 SOURCE3 1 0.0000 0.0000 c -c1-c1 56.3 180.00 SOURCE0 1 c1-c1-c1 64.4 180.00 SOURCE3 1 0.0000 0.0000 c1-c1-c2 60.8 180.00 SOURCE3 2 0.0000 0.0000 c1-c1-c3 56.4 177.99 SOURCE3 4 1.0065 1.1721 c1-c1-ca 56.9 180.00 SOURCE0 1 c1-c1-cl 51.4 180.00 SOURCE0 1 c1-c1-f 61.0 180.00 SOURCE0 1 c1-c1-ha 44.8 178.38 SOURCE3 41 1.6952 2.0683 c1-c1-hc 44.7 180.00 SOURCE0 1 c1-c1-i 49.8 180.00 SOURCE3 1 0.0000 0.0000 c1-c1-n 62.1 177.18 SOURCE3 1 0.0000 0.0000 c1-c1-n1 67.2 180.00 SOURCE0 1 c1-c1-n2 65.2 180.00 SOURCE0 1 c1-c1-n3 59.8 180.00 SOURCE0 1 c1-c1-n4 59.1 179.56 SOURCE3 3 0.2919 0.3096 c1-c1-na 61.2 176.75 SOURCE3 8 2.6227 2.9328 c1-c1-nh 61.1 179.27 SOURCE3 3 0.2222 0.2357 c1-c1-no 59.4 180.00 SOURCE3 3 0.0000 0.0000 c1-c1-o 66.8 180.00 SOURCE3 1 0.0000 0.0000 c1-c1-oh 62.7 176.65 SOURCE3 1 0.0000 0.0000 c1-c1-os 62.8 176.42 SOURCE3 2 0.0000 0.0000 c1-c1-p2 65.2 180.00 SOURCE0 1 c1-c1-p3 66.4 169.63 SOURCE3 2 0.0000 0.0000 c1-c1-p4 64.5 180.00 SOURCE0 1 c1-c1-p5 66.5 176.17 SOURCE3 2 0.0000 0.0000 c1-c1-s 55.7 179.97 SOURCE3 1 0.0000 0.0000 c1-c1-s4 54.1 167.47 SOURCE3 2 0.0000 0.0000 c1-c1-s6 53.7 174.38 SOURCE3 2 0.0000 0.0000 c1-c1-sh 54.1 180.00 SOURCE0 1 c1-c1-ss 55.2 173.22 SOURCE3 2 0.0000 0.0000 c2-c1-c2 58.2 180.00 SOURCE3 1 0.0000 0.0000 c2-c1-o 63.1 179.50 SOURCE2 1 0.0000 0.0000 c2-c1-s2 56.7 172.98 SOURCE3 1 0.0000 0.0000 c3-c1-n1 58.3 177.57 SOURCE2 3 2.3778 2.5773 cg-c1-ha 44.0 177.41 SOURCE3 22 2.3752 2.4947 ch-c1-ha 44.0 177.41 SOURCE3 22 same as cg-c1-ha n1-c1-n1 93.2 102.01 SOURCE0 1 n1-c1-n3 63.7 169.70 SOURCE2 1 0.0000 0.0000 n1-c1-os 64.7 178.59 SOURCE3 1 0.0000 0.0000 n1-c1-p3 67.7 171.20 SOURCE2 1 0.0000 0.0000 n1-c1-ss 55.8 178.68 SOURCE3 1 0.0000 0.0000 n2-c1-o 69.1 171.79 SOURCE3 2 0.3594 0.3594 n2-c1-s 57.8 174.05 SOURCE3 2 0.1358 0.1358 ne-c1-o 68.7 172.33 SOURCE3 1 0.0000 0.0000 nf-c1-o 68.7 172.33 SOURCE3 1 same as ne-c1-o br-c2-br 68.6 115.06 SOURCE3 1 0.0000 0.0000 br-c2-c2 63.1 122.42 SOURCE3 3 0.0663 0.0703 br-c2-ha 43.2 113.28 SOURCE3 1 0.0000 0.0000 c -c2-c 66.6 118.88 SOURCE0 1 c -c2-c2 67.9 120.70 SOURCE0 1 c -c2-c3 63.9 119.70 SOURCE0 1 c -c2-ha 47.7 121.33 SOURCE3 4 0.2462 0.2462 c -c2-hc 48.0 119.70 SOURCE0 1 c1-c2-c1 72.3 116.77 SOURCE0 1 c1-c2-c2 70.3 121.62 SOURCE0 1 c1-c2-c3 65.1 121.60 SOURCE2 2 1.0000 1.0000 c1-c2-f 68.0 124.90 SOURCE2 1 0.0000 0.0000 c1-c2-ha 50.4 121.37 SOURCE3 8 0.0055 0.0055 c2-c2-c2 69.8 121.81 SOURCE3 10 0.3648 0.3843 c2-c2-c3 64.3 123.42 SOURCE3 41 1.8126 2.6057 c2-c2-ca 66.9 117.00 SOURCE0 1 c2-c2-cc 70.2 117.21 SOURCE3 2 0.3418 0.3418 c2-c2-cd 70.2 117.21 SOURCE3 2 same as c2-c2-cc c2-c2-cl 58.4 122.79 SOURCE3 3 0.2303 0.2442 c2-c2-cx 69.7 105.70 SOURCE2 1 0.0000 0.0000 c2-c2-cy 69.7 103.30 SOURCE2 1 0.0000 0.0000 c2-c2-f 67.8 124.01 SOURCE3 3 1.3603 1.4428 c2-c2-h4 49.3 124.68 SOURCE3 39 3.2023 3.8280 c2-c2-ha 50.0 120.94 SOURCE3 254 0.8639 1.3150 c2-c2-hc 50.3 119.70 SOURCE0 1 c2-c2-hx 49.0 126.45 SOURCE3 3 0.0207 0.0219 c2-c2-i 56.3 121.03 SOURCE3 2 0.0000 0.0000 c2-c2-n 68.8 123.45 SOURCE3 7 3.0021 4.5840 c2-c2-n2 71.3 126.01 SOURCE3 1 0.0000 0.0000 c2-c2-n3 70.3 124.55 SOURCE0 1 c2-c2-n4 67.2 121.52 SOURCE3 5 1.2100 1.2656 c2-c2-na 69.8 121.38 SOURCE3 26 5.2386 6.9463 c2-c2-nh 69.8 124.99 SOURCE3 7 0.8702 0.9929 c2-c2-no 67.6 121.89 SOURCE3 4 1.1592 1.1594 c2-c2-o 71.0 130.89 SOURCE3 2 0.0201 0.0201 c2-c2-oh 71.6 122.28 SOURCE3 4 0.5600 0.5600 c2-c2-os 71.2 121.43 SOURCE3 26 4.0372 5.2559 c2-c2-p2 84.7 115.10 SOURCE0 1 c2-c2-p3 75.2 124.83 SOURCE3 5 2.0793 2.1222 c2-c2-p4 77.2 119.76 SOURCE0 1 c2-c2-p5 75.4 125.97 SOURCE0 1 c2-c2-s 61.3 129.37 SOURCE3 2 0.0000 0.0000 c2-c2-s4 62.9 119.84 SOURCE0 1 c2-c2-s6 62.8 120.01 SOURCE0 1 c2-c2-sh 61.0 125.70 SOURCE3 3 1.2624 1.3390 c2-c2-ss 63.9 118.62 SOURCE3 18 3.5098 4.5127 c3-c2-c3 62.7 116.52 SOURCE3 15 2.1251 3.1001 c3-c2-cc 63.2 125.64 SOURCE3 1 0.0000 0.0000 c3-c2-cd 63.2 125.64 SOURCE3 1 same as c3-c2-cc c3-c2-ce 65.7 117.40 SOURCE2 2 8.2000 8.2000 c3-c2-cf 65.7 117.40 SOURCE2 2 same as c3-c2-ce c3-c2-h4 43.8 127.53 SOURCE3 1 0.0000 0.0000 c3-c2-ha 45.7 117.30 SOURCE3 33 1.4120 1.7453 c3-c2-hc 45.1 120.00 SOURCE0 1 c3-c2-n2 67.1 121.24 SOURCE3 10 3.4840 4.3825 c3-c2-na 65.0 122.54 SOURCE3 1 0.0000 0.0000 c3-c2-ne 67.0 122.15 SOURCE3 4 0.2197 0.2197 c3-c2-nf 67.0 122.15 SOURCE3 4 same as c3-c2-ne c3-c2-nh 66.7 118.59 SOURCE3 6 1.7963 2.2622 c3-c2-o 69.1 116.88 SOURCE3 2 0.0663 0.0663 c3-c2-oh 67.4 118.81 SOURCE3 3 0.1564 0.1659 c3-c2-p2 79.0 122.74 SOURCE3 2 0.0000 0.0000 c3-c2-s 62.8 115.44 SOURCE3 2 0.0115 0.0115 ca-c2-ca 63.5 117.88 SOURCE0 1 ca-c2-hc 45.3 123.30 SOURCE0 1 cc-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155 cd-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155 ce-c2-ha 49.6 121.19 SOURCE3 122 0.4300 0.5318 cf-c2-ha 49.6 121.19 SOURCE3 122 same as ce-c2-ha cl-c2-cl 55.3 114.77 SOURCE3 1 0.0000 0.0000 cl-c2-ha 40.9 113.20 SOURCE3 1 0.0000 0.0000 cx-c2-ha 44.3 125.40 SOURCE2 1 0.0000 0.0000 f -c2-f 70.7 109.60 SOURCE2 2 0.6000 0.6000 f -c2-ha 51.3 110.00 SOURCE2 1 0.0000 0.0000 h4-c2-n 49.2 119.41 SOURCE3 1 0.0000 0.0000 h4-c2-n2 53.3 116.67 SOURCE3 2 2.4512 2.4512 h4-c2-na 50.4 116.25 SOURCE3 15 3.1414 3.7439 h4-c2-os 52.2 113.70 SOURCE3 13 1.8718 2.0464 h4-c2-ss 42.8 118.47 SOURCE3 9 2.2828 2.5335 h5-c2-n2 52.0 123.09 SOURCE3 2 0.0000 0.0000 h5-c2-na 48.3 126.39 SOURCE3 4 0.3299 0.3299 ha-c2-ha 38.0 117.65 SOURCE3 349 1.0413 1.3426 ha-c2-n 50.5 113.40 SOURCE3 4 0.9474 1.2182 ha-c2-n1 51.8 120.76 SOURCE3 8 0.6630 0.6632 ha-c2-n2 52.4 120.54 SOURCE3 92 0.8283 1.4571 ha-c2-n3 52.4 113.54 SOURCE0 1 ha-c2-na 51.2 112.42 SOURCE3 8 0.5805 0.6507 ha-c2-ne 52.5 121.18 SOURCE3 68 0.5649 0.6824 ha-c2-nf 52.5 121.18 SOURCE3 68 same as ha-c2-ne ha-c2-nh 51.3 116.68 SOURCE3 13 2.3477 2.5734 ha-c2-no 49.1 112.14 SOURCE3 2 0.0264 0.0264 ha-c2-o 54.2 117.23 SOURCE3 2 0.0201 0.0201 ha-c2-oh 52.3 116.18 SOURCE3 2 0.0000 0.0000 ha-c2-os 52.4 112.69 SOURCE3 13 2.2236 2.5851 ha-c2-p2 55.7 121.48 SOURCE3 122 0.3598 0.4329 ha-c2-p3 52.0 114.31 SOURCE3 3 0.0000 0.0000 ha-c2-p4 51.6 117.86 SOURCE0 1 ha-c2-p5 51.2 120.10 SOURCE3 2 0.0000 0.0000 ha-c2-pe 55.0 121.46 SOURCE3 104 0.5185 0.7821 ha-c2-pf 55.0 121.46 SOURCE3 104 same as ha-c2-pe ha-c2-s 43.4 115.70 SOURCE3 2 0.0000 0.0000 ha-c2-s2 46.2 118.74 SOURCE3 2 0.0000 0.0000 ha-c2-s4 42.8 115.30 SOURCE3 2 0.0000 0.0000 ha-c2-s6 42.6 116.60 SOURCE3 2 0.0000 0.0000 ha-c2-sh 43.2 111.74 SOURCE3 1 0.0000 0.0000 ha-c2-ss 43.2 116.72 SOURCE3 7 2.0736 2.7543 hc-c2-hc 37.8 118.92 SOURCE0 1 hc-c2-n 50.3 114.04 SOURCE0 1 hc-c2-n2 52.4 120.40 SOURCE0 1 hc-c2-na 49.7 119.10 SOURCE0 1 hc-c2-nh 52.0 113.36 SOURCE0 1 hc-c2-no 49.1 112.12 SOURCE0 1 hc-c2-oh 52.3 116.22 SOURCE0 1 hc-c2-os 51.7 116.11 SOURCE0 1 hc-c2-p3 51.4 117.19 SOURCE0 1 hc-c2-p5 51.3 119.58 SOURCE0 1 hc-c2-s4 42.7 116.12 SOURCE0 1 hc-c2-s6 42.8 115.45 SOURCE0 1 hc-c2-sh 42.4 115.63 SOURCE0 1 hc-c2-ss 43.4 115.62 SOURCE0 1 hn-c2-n4 11.9 112.74 SOURCE0 1 hx-c2-n4 48.4 113.03 SOURCE3 3 0.3651 0.3873 i -c2-i 61.0 117.94 SOURCE3 1 0.0000 0.0000 n -c2-n 71.5 113.23 SOURCE3 1 0.0000 0.0000 n -c2-n2 70.6 125.95 SOURCE3 2 5.0202 5.0202 n -c2-na 74.6 105.42 SOURCE3 1 0.0000 0.0000 n -c2-ss 67.4 109.31 SOURCE3 1 0.0000 0.0000 n2-c2-n2 78.0 113.82 SOURCE3 1 0.0000 0.0000 n2-c2-na 71.7 123.62 SOURCE3 1 0.0000 0.0000 n2-c2-nh 72.6 124.27 SOURCE3 12 1.4852 2.4114 n2-c2-oh 74.4 122.08 SOURCE3 1 0.0000 0.0000 n2-c2-os 74.6 118.96 SOURCE3 2 1.1624 1.1624 n2-c2-ss 62.9 129.77 SOURCE3 1 0.0000 0.0000 n3-c2-n3 73.4 118.47 SOURCE0 1 n4-c2-n4 67.7 113.93 SOURCE3 1 0.0000 0.0000 na-c2-na 73.7 109.33 SOURCE3 3 2.8004 3.0187 ne-c2-nh 73.3 122.72 SOURCE3 2 0.0000 0.0000 nf-c2-nh 73.3 122.72 SOURCE3 2 same as ne-c2-nh nh-c2-nh 72.9 117.50 SOURCE3 18 4.1761 4.7058 no-c2-no 68.6 113.90 SOURCE3 1 0.0000 0.0000 o -c2-o 77.9 121.69 SOURCE0 1 o -c2-s 64.0 127.68 SOURCE3 2 0.0547 0.0547 oh-c2-oh 76.0 114.33 SOURCE3 1 0.0000 0.0000 os-c2-os 74.2 115.80 SOURCE3 1 0.0000 0.0000 p2-c2-p2 100.6 129.80 SOURCE0 1 p3-c2-p3 97.1 115.54 SOURCE3 1 0.0000 0.0000 p5-c2-p5 95.3 121.85 SOURCE0 1 s -c2-s 62.5 121.67 SOURCE0 1 s4-c2-s4 61.9 120.32 SOURCE0 1 s4-c2-s6 62.0 119.95 SOURCE0 1 s6-c2-s6 62.0 119.97 SOURCE0 1 sh-c2-sh 64.1 110.48 SOURCE3 1 0.0000 0.0000 sh-c2-ss 62.7 117.82 SOURCE0 1 ss-c2-ss 62.8 120.24 SOURCE3 1 0.0000 0.0000 br-c3-br 66.6 111.75 SOURCE2 2 0.9500 0.9500 br-c3-c1 62.8 111.80 SOURCE2 3 0.2000 0.2160 br-c3-c3 63.0 109.25 SOURCE3 10 0.5567 0.5685 br-c3-h1 43.1 103.04 SOURCE3 5 0.2592 0.3092 br-c3-hc 42.4 106.50 SOURCE0 1 c -c3-c 63.7 112.95 SOURCE3 3 2.9833 3.2539 c -c3-c2 64.6 109.73 SOURCE3 3 5.3858 5.7300 c -c3-c3 63.8 110.53 SOURCE3 62 1.7223 1.9636 c -c3-ca 64.1 111.23 SOURCE3 2 0.0000 0.0000 c -c3-h1 47.6 107.66 SOURCE3 66 1.2143 1.4015 c -c3-hc 47.2 109.68 SOURCE3 614 0.4058 0.6426 c -c3-hx 47.4 108.64 SOURCE3 1 0.0000 0.0000 c -c3-n 66.7 111.56 SOURCE3 28 0.7771 1.7981 c -c3-n3 65.8 113.91 SOURCE3 2 0.0000 0.0000 c -c3-n4 65.8 111.54 SOURCE3 1 0.0000 0.0000 c -c3-na 68.6 105.72 SOURCE3 2 2.6464 2.6464 c -c3-oh 68.4 109.46 SOURCE3 2 1.1805 1.1805 c -c3-os 68.0 109.82 SOURCE3 10 1.4728 2.0612 c -c3-ss 61.7 111.58 SOURCE3 5 1.4553 1.9506 c1-c3-c1 66.5 109.00 SOURCE2 1 0.0000 0.0000 c1-c3-c3 64.2 111.59 SOURCE0 1 c1-c3-cl 58.5 110.63 SOURCE2 3 1.1556 1.2257 c1-c3-h1 49.1 105.97 SOURCE3 2 0.4303 0.4303 c1-c3-hc 48.3 109.75 SOURCE3 12 0.7064 0.8436 c1-c3-os 68.1 112.83 SOURCE3 2 0.4762 0.4762 c2-c3-c2 64.6 109.71 SOURCE0 1 c2-c3-c3 63.7 110.96 SOURCE3 12 2.5022 3.2903 c2-c3-f 66.4 111.30 SOURCE2 2 0.4000 0.4000 c2-c3-h1 47.0 110.46 SOURCE3 17 1.0324 1.1525 c2-c3-hc 47.0 110.49 SOURCE3 159 0.5121 0.7479 c2-c3-n3 66.5 111.47 SOURCE3 3 2.1065 2.2409 c2-c3-oh 68.3 109.72 SOURCE3 2 1.8365 1.8365 c2-c3-os 68.3 108.88 SOURCE3 2 1.3604 1.3604 c2-c3-ss 63.6 104.97 SOURCE3 2 2.2248 2.2248 c3-c3-c3 63.2 110.63 SOURCE3 507 1.7605 2.7845 c3-c3-ca 62.5 114.61 SOURCE3 8 2.6906 2.7907 c3-c3-cc 64.7 108.10 SOURCE3 5 4.5525 4.8691 c3-c3-cd 64.7 108.10 SOURCE3 5 same as c3-c3-cc c3-c3-cl 57.8 110.33 SOURCE3 20 0.9282 1.1495 c3-c3-cx 65.6 104.10 SOURCE3 2 0.0000 0.0000 c3-c3-cy 63.6 109.62 SOURCE3 5 1.6598 2.0747 c3-c3-f 66.2 109.41 SOURCE3 18 0.9661 1.1878 c3-c3-h1 46.4 110.07 SOURCE3 457 0.9255 1.1542 c3-c3-h2 46.0 111.59 SOURCE3 8 0.7200 1.1217 c3-c3-hc 46.4 110.05 SOURCE3 2092 0.5379 0.6991 c3-c3-hx 46.0 111.74 SOURCE3 15 1.0925 1.2365 c3-c3-i 58.5 110.96 SOURCE3 2 0.0000 0.0000 c3-c3-n 65.9 112.13 SOURCE3 31 1.0775 2.0700 c3-c3-n2 66.4 109.16 SOURCE3 8 1.3147 1.4079 c3-c3-n3 66.2 110.38 SOURCE3 69 2.0699 2.9054 c3-c3-n4 66.0 108.93 SOURCE3 11 2.7418 3.0139 c3-c3-na 65.8 112.59 SOURCE3 4 2.2797 2.6730 c3-c3-nh 66.6 109.78 SOURCE3 2 0.0333 0.0333 c3-c3-oh 67.7 109.43 SOURCE3 48 0.9661 1.5023 c3-c3-os 67.8 108.42 SOURCE3 122 1.0750 1.6759 c3-c3-p5 77.0 114.24 SOURCE3 4 2.0849 2.5420 c3-c3-s6 62.4 111.90 SOURCE3 2 1.7244 1.7244 c3-c3-sh 61.5 111.09 SOURCE3 4 2.8882 2.8907 c3-c3-ss 61.1 112.69 SOURCE3 24 2.0616 2.1842 ca-c3-ca 63.6 112.47 SOURCE3 3 0.4951 0.5285 ca-c3-cc 65.2 108.08 SOURCE3 8 3.1217 4.1083 ca-c3-cd 65.2 108.08 SOURCE3 8 same as ca-c3-cc ca-c3-h1 46.8 110.95 SOURCE3 12 0.8880 1.1170 ca-c3-hc 47.0 110.15 SOURCE3 47 1.1349 1.2602 ca-c3-n2 66.0 112.10 SOURCE3 1 0.0000 0.0000 ca-c3-nc 68.2 106.51 SOURCE3 1 0.0000 0.0000 ca-c3-nd 68.2 106.51 SOURCE3 1 same as ca-c3-nc ca-c3-oh 67.2 112.97 SOURCE3 1 0.0000 0.0000 ca-c3-os 67.7 110.51 SOURCE3 4 3.2176 3.2176 cc-c3-cc 65.5 107.99 SOURCE3 10 5.0855 5.1937 cd-c3-cd 65.5 107.99 SOURCE3 10 5.0855 5.1937 cc-c3-cd 67.3 102.35 SOURCE3 1 0.0000 0.0000 cc-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215 cd-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215 cc-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276 cd-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276 cc-c3-nc 68.4 107.04 SOURCE3 2 0.0000 0.0000 cd-c3-nd 68.4 107.04 SOURCE3 2 same as cc-c3-nc cc-c3-os 67.8 111.28 SOURCE3 7 2.5177 2.9265 cd-c3-os 67.8 111.28 SOURCE3 7 same as cc-c3-os cd-c3-sh 61.1 114.02 SOURCE3 1 0.0000 0.0000 cc-c3-sh 61.1 114.02 SOURCE3 1 same as cd-c3-sh ce-c3-hc 47.0 110.98 SOURCE3 27 0.1170 0.1559 cf-c3-hc 47.0 110.98 SOURCE3 27 same as ce-c3-hc cl-c3-cl 54.2 111.03 SOURCE2 6 0.9889 1.1324 cl-c3-f 59.0 109.60 SOURCE2 3 0.3333 0.3742 cl-c3-h1 40.7 105.93 SOURCE3 19 0.9624 1.1883 cl-c3-hc 40.3 107.65 SOURCE2 2 2.2500 2.2500 cx-c3-hc 46.7 111.35 SOURCE3 4 0.0000 0.0000 cy-c3-hc 46.5 110.17 SOURCE3 16 0.5607 0.5693 f -c3-f 71.3 107.16 SOURCE2 10 0.9600 1.1324 f -c3-h1 51.6 107.85 SOURCE3 14 0.8579 0.9537 f -c3-h2 51.4 108.41 SOURCE3 6 0.4791 0.5081 f -c3-hc 51.3 108.92 SOURCE2 5 2.4272 3.0534 f -c3-n2 69.2 110.40 SOURCE2 3 2.3333 2.6470 h1-c3-h1 39.2 109.55 SOURCE3 1888 0.8483 1.1205 h1-c3-n 49.8 109.32 SOURCE3 91 0.8246 1.0325 h1-c3-n2 49.3 109.61 SOURCE3 63 0.7888 1.0452 h1-c3-n3 49.4 109.92 SOURCE3 313 0.8219 1.1810 h1-c3-na 49.9 109.45 SOURCE3 53 0.7716 0.9555 h1-c3-nc 50.1 108.57 SOURCE3 6 0.0720 0.0764 h1-c3-nd 50.1 108.57 SOURCE3 6 same as h1-c3-nc h1-c3-nh 49.7 109.96 SOURCE3 70 0.4865 0.7000 h1-c3-no 48.1 107.56 SOURCE3 3 0.0000 0.0000 h1-c3-o 52.0 117.19 SOURCE3 6 0.0003 0.0003 h1-c3-oh 51.0 109.88 SOURCE3 63 1.1555 1.3172 h1-c3-os 50.8 108.82 SOURCE3 541 0.5769 0.8042 h1-c3-s 41.2 112.60 SOURCE3 6 0.0026 0.0026 h1-c3-s4 42.9 108.66 SOURCE3 201 0.2964 0.3834 h1-c3-s6 43.9 108.11 SOURCE3 160 0.3521 0.5518 h1-c3-sh 42.4 109.21 SOURCE3 22 1.0660 1.2028 h1-c3-ss 42.4 109.34 SOURCE3 356 0.4558 0.6573 h1-c3-sx 42.8 108.69 SOURCE3 90 0.2163 0.2749 h1-c3-sy 43.7 108.09 SOURCE3 93 0.2266 0.2556 h2-c3-h2 39.0 109.19 SOURCE3 29 1.8754 3.1352 h2-c3-i 38.7 104.99 SOURCE3 2 0.0000 0.0000 h2-c3-n 50.0 108.31 SOURCE3 4 0.0000 0.0000 h2-c3-n2 49.1 110.22 SOURCE3 6 0.2011 0.2133 h2-c3-n3 49.3 109.91 SOURCE3 4 0.0000 0.0000 h2-c3-na 50.3 107.66 SOURCE3 6 1.2854 1.4096 h2-c3-nc 49.8 109.47 SOURCE3 10 0.2445 0.3133 h2-c3-nd 49.8 109.47 SOURCE3 10 same as h2-c3-nc h2-c3-nh 49.5 110.80 SOURCE3 4 0.0000 0.0000 h2-c3-no 47.8 108.69 SOURCE3 4 0.0000 0.0000 h2-c3-o 53.8 108.97 SOURCE3 4 0.0000 0.0000 h2-c3-oh 51.3 108.30 SOURCE3 6 0.5117 0.5715 h2-c3-os 50.8 108.58 SOURCE3 44 0.9621 1.2773 h2-c3-s 42.3 106.75 SOURCE3 4 0.0000 0.0000 h2-c3-s4 42.9 108.58 SOURCE3 8 0.2408 0.2408 h2-c3-s6 43.8 108.42 SOURCE3 4 0.0000 0.0000 h2-c3-sh 42.7 107.87 SOURCE3 6 0.4125 0.4376 h2-c3-ss 42.3 109.75 SOURCE3 10 0.2525 0.3442 h3-c3-n3 50.1 106.77 SOURCE3 1 0.0000 0.0000 h3-c3-nc 49.9 109.37 SOURCE3 1 0.0000 0.0000 h3-c3-nd 49.9 109.37 SOURCE3 1 same as h3-c3-nc h3-c3-nh 50.0 108.93 SOURCE3 1 0.0000 0.0000 hc-c3-hc 39.4 108.35 SOURCE3 2380 0.7199 0.9006 hc-c3-i 38.6 104.99 SOURCE0 1 hc-c3-n 49.8 109.50 SOURCE0 1 hc-c3-n2 49.3 109.50 SOURCE0 1 hc-c3-n3 49.4 109.80 SOURCE2 5 1.5200 2.0070 hc-c3-n4 49.0 107.90 SOURCE0 1 hc-c3-na 49.9 109.50 SOURCE0 1 hc-c3-nh 49.4 111.54 SOURCE0 1 hc-c3-no 48.2 107.20 SOURCE2 1 0.0000 0.0000 hc-c3-oh 51.1 109.50 SOURCE0 1 hc-c3-os 50.9 108.70 SOURCE2 13 2.0769 2.3739 hc-c3-p2 52.4 110.18 SOURCE3 25 0.3432 0.4057 hc-c3-p3 52.7 110.14 SOURCE3 325 0.4003 0.5126 hc-c3-p4 53.2 109.59 SOURCE3 87 0.2573 0.3196 hc-c3-p5 53.8 109.64 SOURCE3 69 0.5787 0.8112 hc-c3-px 53.5 109.74 SOURCE3 84 0.2586 0.3474 hc-c3-py 53.9 109.54 SOURCE3 39 0.1670 0.1999 hc-c3-s4 43.1 107.50 SOURCE2 1 0.0000 0.0000 hc-c3-s6 43.8 108.20 SOURCE0 1 hc-c3-sh 42.7 107.87 SOURCE2 3 1.9778 2.0981 hc-c3-ss 42.5 108.76 SOURCE2 3 1.4244 1.6891 hx-c3-hx 39.0 110.74 SOURCE3 137 0.3838 0.5531 hx-c3-n4 49.0 107.91 SOURCE3 148 0.4013 0.5899 i -c3-i 62.0 113.12 SOURCE3 1 0.0000 0.0000 n -c3-n 68.8 113.81 SOURCE3 1 0.0000 0.0000 n2-c3-n2 69.9 107.70 SOURCE3 1 0.0000 0.0000 n2-c3-os 71.1 108.03 SOURCE3 1 0.0000 0.0000 n3-c3-n3 69.3 110.48 SOURCE3 1 0.0000 0.0000 n3-c3-nc 68.8 113.29 SOURCE3 1 0.0000 0.0000 n3-c3-nd 68.8 113.29 SOURCE3 1 same as n3-c3-nc n3-c3-nh 71.1 105.80 SOURCE3 1 0.0000 0.0000 n4-c3-n4 67.1 113.32 SOURCE3 1 0.0000 0.0000 na-c3-na 69.1 113.49 SOURCE3 1 0.0000 0.0000 na-c3-os 71.2 109.19 SOURCE3 2 0.6009 0.6009 nc-c3-nc 70.0 110.61 SOURCE3 1 0.0000 0.0000 nd-c3-nd 70.0 110.61 SOURCE3 1 same as nc-c3-nc nc-c3-nh 69.3 112.43 SOURCE3 1 0.0000 0.0000 nd-c3-nh 69.3 112.43 SOURCE3 1 same as nc-c3-nh nc-c3-os 69.3 115.41 SOURCE3 3 0.8415 1.0288 nd-c3-os 69.3 115.41 SOURCE3 3 same as nc-c3-os nh-c3-nh 71.4 105.87 SOURCE3 1 0.0000 0.0000 no-c3-no 67.0 108.76 SOURCE3 1 0.0000 0.0000 o -c3-o 73.4 122.30 SOURCE3 1 0.0000 0.0000 oh-c3-oh 72.1 111.08 SOURCE3 1 0.0000 0.0000 oh-c3-os 71.1 113.27 SOURCE3 1 0.0000 0.0000 oh-c3-sh 63.3 115.46 SOURCE3 1 0.0000 0.0000 os-c3-os 71.7 110.24 SOURCE3 17 1.6690 2.1340 os-c3-ss 65.0 109.20 SOURCE3 1 0.0000 0.0000 p2-c3-p2 98.2 110.48 SOURCE3 1 0.0000 0.0000 p3-c3-p3 98.9 110.16 SOURCE3 1 0.0000 0.0000 p5-c3-p5 97.9 116.24 SOURCE3 1 0.0000 0.0000 s -c3-s 58.3 123.35 SOURCE3 1 0.0000 0.0000 s4-c3-s4 62.4 112.29 SOURCE3 2 1.2724 1.2724 s4-c3-s6 62.6 113.52 SOURCE0 1 s6-c3-s6 63.7 111.75 SOURCE3 1 0.0000 0.0000 sh-c3-sh 60.8 116.26 SOURCE3 1 0.0000 0.0000 sh-c3-ss 62.3 110.73 SOURCE0 1 ss-c3-ss 62.8 109.02 SOURCE3 2 0.2226 0.2226 br-ca-br 67.3 117.60 SOURCE0 1 br-ca-ca 63.5 118.13 SOURCE3 8 0.5232 0.6041 c -ca-c 62.7 120.00 SOURCE0 1 c -ca-c3 62.6 118.06 SOURCE0 1 c -ca-ca 64.6 120.14 SOURCE3 40 0.3838 0.4788 c -ca-ha 46.5 115.90 SOURCE0 1 c -ca-hc 11.2 120.00 SOURCE0 1 c -ca-nc 64.4 130.80 SOURCE0 1 c -ca-nd 64.4 130.80 SOURCE0 1 same as c -ca-nc c1-ca-c1 64.7 120.00 SOURCE0 1 c1-ca-ca 65.9 120.00 SOURCE0 1 c2-ca-c2 62.9 120.00 SOURCE0 1 c2-ca-ca 64.7 120.60 SOURCE0 1 c3-ca-c2 62.2 120.00 SOURCE0 1 c3-ca-c3 62.4 116.80 SOURCE0 1 c3-ca-ca 63.8 120.63 SOURCE3 60 0.5436 0.7175 c3-ca-cp 63.7 120.63 SOURCE3 60 0.5436 0.7175 c3-ca-cq 63.7 120.63 SOURCE3 60 0.5436 0.7175 ca-ca-ca 67.2 119.97 SOURCE3 1969 0.1024 0.3480 ca-ca-cc 66.0 120.10 SOURCE3 103 0.2645 0.3451 ca-ca-cd 66.0 120.10 SOURCE3 103 0.2645 0.3451 ca-ca-ce 64.9 120.66 SOURCE3 14 0.1371 0.1564 ca-ca-cf 64.9 120.66 SOURCE3 14 same as ca-ca-ce ca-ca-cg 65.9 120.05 SOURCE3 6 0.2260 0.2397 ca-ca-ch 65.9 120.05 SOURCE3 6 same as ca-ca-cg ca-ca-cl 58.4 119.90 SOURCE2 2 0.0000 0.0000 ca-ca-cp 67.2 119.07 SOURCE3 14 2.0133 2.3077 ca-ca-cq 67.2 119.07 SOURCE3 14 2.0133 2.3077 ca-ca-cx 64.8 119.68 SOURCE3 2 0.0000 0.0000 ca-ca-f 67.6 118.74 SOURCE3 2 0.0000 0.0000 ca-ca-h4 48.2 121.09 SOURCE3 57 1.0923 1.4696 ca-ca-ha 48.5 120.01 SOURCE3 2980 0.1509 0.2511 ca-ca-i 58.6 118.47 SOURCE3 10 0.4657 0.6181 ca-ca-n 68.0 119.89 SOURCE3 18 0.1731 0.2095 ca-ca-n2 66.8 119.57 SOURCE0 1 ca-ca-n3 18.5 121.19 SOURCE0 1 ca-ca-n4 67.3 118.41 SOURCE3 6 0.1594 0.1691 ca-ca-na 70.2 118.34 SOURCE3 54 2.1861 3.6168 ca-ca-nb 69.2 122.63 SOURCE3 83 0.9345 1.1249 ca-ca-nc 70.1 119.72 SOURCE3 22 2.1776 3.3994 ca-ca-nd 70.1 119.72 SOURCE3 22 2.1776 3.3994 ca-ca-ne 67.7 119.88 SOURCE3 24 0.2867 0.3637 ca-ca-nf 67.7 119.88 SOURCE3 24 0.2867 0.3637 ca-ca-nh 69.3 120.13 SOURCE3 193 0.4375 0.6341 ca-ca-no 66.9 119.54 SOURCE3 10 1.0504 1.3187 ca-ca-o 70.9 123.43 SOURCE3 4 0.0000 0.0000 ca-ca-oh 69.8 119.94 SOURCE3 14 0.1421 0.1627 ca-ca-os 69.8 119.20 SOURCE3 52 0.4006 0.5240 ca-ca-p2 77.9 114.36 SOURCE0 1 ca-ca-p3 76.3 120.73 SOURCE3 6 0.1200 0.1273 ca-ca-p4 77.1 120.30 SOURCE0 1 ca-ca-p5 77.6 119.98 SOURCE0 1 ca-ca-pe 76.3 120.45 SOURCE3 20 0.2577 0.2719 ca-ca-pf 76.3 120.45 SOURCE3 20 0.2577 0.2719 ca-ca-px 76.4 120.53 SOURCE3 10 0.4207 0.4509 ca-ca-py 77.4 119.98 SOURCE3 6 0.0632 0.0670 ca-ca-s 62.2 122.55 SOURCE3 4 0.0000 0.0000 ca-ca-s4 61.7 119.15 SOURCE0 1 ca-ca-s6 62.5 119.11 SOURCE0 1 ca-ca-sh 61.5 120.13 SOURCE3 4 0.0431 0.0431 ca-ca-ss 62.0 119.93 SOURCE3 16 0.3295 0.3901 ca-ca-sx 61.2 119.18 SOURCE3 6 0.0409 0.0434 ca-ca-sy 61.6 119.89 SOURCE3 24 1.1928 1.8813 cd-ca-nb 66.9 126.21 SOURCE3 1 0.0000 0.0000 cc-ca-nb 66.9 126.21 SOURCE3 1 same as cd-ca-nb cl-ca-cl 54.2 118.72 SOURCE0 1 cp-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484 cq-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484 cp-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000 cq-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000 f -ca-f 68.1 117.50 SOURCE0 1 h4-ca-n 49.5 116.02 SOURCE0 1 h4-ca-na 51.9 114.65 SOURCE3 5 1.5115 1.5484 h4-ca-nb 51.8 115.94 SOURCE3 52 0.5536 0.7370 h4-ca-nc 51.5 118.36 SOURCE0 1 h4-ca-nd 51.5 118.36 SOURCE0 1 same as h4-ca-nc h4-ca-os 52.3 111.15 SOURCE0 1 h4-ca-ss 42.4 116.19 SOURCE0 1 h5-ca-nb 51.8 116.35 SOURCE3 30 0.4960 0.5545 h5-ca-nc 50.7 122.11 SOURCE0 1 h5-ca-nd 50.7 122.11 SOURCE0 1 same as h5-ca-nc ha-ca-n2 48.1 116.00 SOURCE2 1 0.0000 0.0000 ha-ca-p2 50.1 122.56 SOURCE0 1 i -ca-i 62.3 119.28 SOURCE0 1 n -ca-nc 69.7 123.86 SOURCE0 1 n -ca-nd 69.7 123.86 SOURCE0 1 same as n -ca-nc n -ca-nh 71.3 116.16 SOURCE0 1 n2-ca-n2 66.5 120.00 SOURCE0 1 n2-ca-na 69.2 119.60 SOURCE0 1 n4-ca-n4 67.7 116.82 SOURCE0 1 na-ca-na 74.5 113.32 SOURCE0 1 na-ca-nb 70.2 128.56 SOURCE3 3 0.3052 0.3533 nb-ca-nb 71.2 125.84 SOURCE3 17 2.5680 4.1190 nb-ca-nd 71.1 126.50 SOURCE3 2 0.0000 0.0000 nb-ca-nc 71.1 126.50 SOURCE3 2 same as nb-ca-nd nb-ca-nh 72.6 118.96 SOURCE3 3 0.0580 0.0706 nc-ca-nc 70.7 128.74 SOURCE0 1 nd-ca-nd 70.7 128.74 SOURCE0 1 same as nc-ca-nc nc-ca-nh 72.8 118.86 SOURCE0 1 nd-ca-nh 72.8 118.86 SOURCE0 1 same as nc-ca-nh nh-ca-nh 71.4 120.98 SOURCE0 1 no-ca-no 67.4 117.14 SOURCE0 1 o -ca-o 75.5 126.82 SOURCE0 1 oh-ca-oh 72.6 120.00 SOURCE0 1 os-ca-os 74.0 113.73 SOURCE0 1 p2-ca-p2 94.5 121.20 SOURCE0 1 p3-ca-p3 95.2 121.46 SOURCE0 1 p5-ca-p5 97.3 120.00 SOURCE0 1 s -ca-s 61.4 125.14 SOURCE0 1 s4-ca-s4 65.0 105.81 SOURCE0 1 s6-ca-s6 66.0 105.81 SOURCE0 1 sh-ca-sh 61.0 120.24 SOURCE0 1 ss-ca-ss 62.9 115.15 SOURCE0 1 c -cc-c2 65.4 121.76 SOURCE3 1 0.0000 0.0000 c -cd-c2 65.4 121.76 SOURCE3 1 same as c -cc-c2 c -cc-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063 c -cd-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063 c -cc-ca 63.6 122.95 SOURCE3 1 0.0000 0.0000 c -cd-ca 63.6 122.95 SOURCE3 1 same as c -cc-ca c -cc-cc 63.7 122.69 SOURCE3 2 0.0000 0.0000 c -cd-cd 63.7 122.69 SOURCE3 2 0.0000 0.0000 c -cc-cd 65.7 119.92 SOURCE3 61 2.5574 3.8679 c -cd-cc 65.7 119.92 SOURCE3 61 2.5574 3.8679 c -cc-cl 57.8 121.79 SOURCE3 1 0.0000 0.0000 c -cd-cl 57.8 121.79 SOURCE3 1 same as c -cc-cl c -cc-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713 c -cd-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713 c -cc-n2 68.4 120.89 SOURCE3 1 0.0000 0.0000 c -cd-n2 68.4 120.89 SOURCE3 1 same as c -cc-n2 c -cc-nd 70.1 112.91 SOURCE3 1 0.0000 0.0000 c -cd-nc 70.1 112.91 SOURCE3 1 same as c -cc-nd c -cc-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845 c -cd-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845 c2-cc-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000 c2-cd-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000 c2-cc-ca 64.4 128.22 SOURCE3 1 0.0000 0.0000 c2-cd-ca 64.4 128.22 SOURCE3 1 same as c2-cc-ca c2-cc-cc 65.3 125.41 SOURCE3 3 2.0867 2.0867 c2-cd-cd 65.3 125.41 SOURCE3 3 2.0867 2.0867 c2-cc-cd 69.1 117.02 SOURCE3 2 0.0703 0.0703 c2-cd-cc 69.1 117.02 SOURCE3 2 same as c2-cc-cd c2-cc-ha 48.7 122.72 SOURCE3 2 0.0092 0.0092 c2-cd-ha 48.7 122.72 SOURCE3 2 same as c2-cc-ha c2-cc-n 67.7 126.90 SOURCE3 1 0.0000 0.0000 c2-cd-n 67.7 126.90 SOURCE3 1 same as c2-cc-n c2-cc-os 70.5 119.31 SOURCE3 2 2.2167 2.2167 c2-cd-os 70.5 119.31 SOURCE3 2 same as c2-cc-os c3-cc-ca 64.1 117.81 SOURCE3 8 9.2044 9.2060 c3-cd-ca 64.1 117.81 SOURCE3 8 same as c3-cc-ca c3-cc-cc 64.7 115.97 SOURCE3 4 2.7731 3.0507 c3-cd-cd 64.7 115.97 SOURCE3 4 2.7731 3.0507 c3-cc-cd 64.8 119.45 SOURCE3 35 7.1944 8.2040 c3-cd-cc 64.8 119.45 SOURCE3 35 7.1944 8.2040 c3-cc-cf 65.4 117.84 SOURCE3 1 0.0000 0.0000 c3-cd-ce 65.4 117.84 SOURCE3 1 same as c3-cc-cf c3-cc-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091 c3-cd-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091 c3-cc-n2 64.5 131.55 SOURCE3 1 0.0000 0.0000 c3-cd-n2 64.5 131.55 SOURCE3 1 same as c3-cc-n2 c3-cc-na 65.5 122.80 SOURCE3 4 0.4055 0.4308 c3-cd-na 65.5 122.80 SOURCE3 4 0.4055 0.4308 c3-cc-nc 65.8 121.44 SOURCE3 2 0.1912 0.1912 c3-cd-nd 65.8 121.44 SOURCE3 2 same as c3-cc-nc c3-cc-nd 66.4 121.96 SOURCE3 6 4.6612 4.8451 c3-cd-nc 66.4 121.96 SOURCE3 6 4.6612 4.8451 ca-cc-cc 67.7 111.04 SOURCE3 9 5.2494 7.9455 ca-cd-cd 67.7 111.04 SOURCE3 9 5.2494 7.9455 ca-cc-cd 68.2 113.51 SOURCE3 26 6.3054 7.4229 ca-cd-cc 68.2 113.51 SOURCE3 26 6.3054 7.4229 ca-cc-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167 ca-cd-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167 ca-cc-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691 ca-cd-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691 ca-cc-n 72.5 104.87 SOURCE3 1 0.0000 0.0000 ca-cd-n 72.5 104.87 SOURCE3 1 same as ca-cc-n ca-cc-nd 70.2 115.05 SOURCE3 6 3.7100 4.3938 ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 ca-cc-os 69.5 116.24 SOURCE3 4 3.6507 5.0903 ca-cd-os 69.5 116.24 SOURCE3 4 same as ca-cc-os ca-cc-ss 64.9 111.09 SOURCE3 4 0.0000 0.0000 ca-cd-ss 64.9 111.09 SOURCE3 4 same as ca-cc-ss cc-cc-cc 67.9 110.70 SOURCE3 54 2.3111 3.4091 cd-cd-cd 67.9 110.70 SOURCE3 54 2.3111 3.4091 cc-cc-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960 cc-cd-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960 cc-cc-cf 65.6 123.92 SOURCE3 1 0.0000 0.0000 cd-cd-ce 65.6 123.92 SOURCE3 1 same as cc-cc-cf cc-cc-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734 cd-cd-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734 cc-cc-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195 cd-cd-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195 cc-cc-n 67.9 119.89 SOURCE3 36 0.1731 0.2095 cd-cd-n 67.9 119.89 SOURCE3 36 0.1731 0.2095 cc-cc-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642 cd-cd-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642 cc-cc-na 72.2 106.80 SOURCE3 33 0.4847 0.6297 cd-cd-na 72.2 106.80 SOURCE3 33 same as cc-cc-na cc-cc-nc 70.0 113.42 SOURCE3 4 1.1985 1.3957 cd-cd-nd 70.0 113.42 SOURCE3 4 same as cc-cc-nc cc-cc-nd 71.1 112.56 SOURCE3 141 3.3765 4.2871 cd-cd-nc 71.1 112.56 SOURCE3 141 3.3765 4.2871 cc-cc-os 68.4 120.43 SOURCE3 4 7.5873 8.6974 cd-cd-os 68.4 120.43 SOURCE3 4 same as cc-cc-os cc-cc-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000 cd-cd-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000 cd-cc-cd 69.3 115.51 SOURCE3 2 0.0000 0.0000 cc-cd-cc 69.3 115.51 SOURCE3 2 0.0000 0.0000 cd-cc-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355 cc-cd-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355 cd-cc-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334 cc-cd-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334 cd-cc-n 70.7 115.52 SOURCE3 52 1.0811 1.3322 cc-cd-n 70.7 115.52 SOURCE3 52 1.0811 1.3322 cd-cc-na 72.9 109.42 SOURCE3 265 1.3410 2.6051 cc-cd-na 72.9 109.42 SOURCE3 265 1.3410 2.6051 cd-cc-nc 71.0 114.98 SOURCE3 23 4.6219 5.3935 cc-cd-nd 71.0 114.98 SOURCE3 23 4.6219 5.3935 cd-cc-nh 68.4 125.04 SOURCE3 1 0.0000 0.0000 cc-cd-nh 68.4 125.04 SOURCE3 1 same as cd-cc-nh cd-cc-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018 cc-cd-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018 cd-cc-os 70.0 120.30 SOURCE3 64 3.4271 5.4354 cc-cd-os 70.0 120.30 SOURCE3 64 3.4271 5.4354 cd-cc-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653 cc-cd-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653 cl-cc-nd 59.8 125.30 SOURCE3 1 0.0000 0.0000 cl-cd-nc 59.8 125.30 SOURCE3 1 same as cl-cc-nd h4-cc-n 50.4 117.62 SOURCE3 53 0.6887 0.9721 h4-cd-n 50.4 117.62 SOURCE3 53 0.6887 0.9721 h4-cc-na 50.2 119.66 SOURCE3 294 0.9445 2.4702 h4-cd-na 50.2 119.66 SOURCE3 294 0.9445 2.4702 h4-cc-nc 50.0 120.03 SOURCE3 16 1.9828 2.3863 h4-cd-nd 50.0 120.03 SOURCE3 16 1.9828 2.3863 h4-cc-nd 51.4 119.11 SOURCE3 135 1.2486 1.6946 h4-cd-nc 51.4 119.11 SOURCE3 135 1.2486 1.6946 h4-cc-os 52.3 111.89 SOURCE3 61 1.5084 2.3500 h4-cd-os 52.3 111.89 SOURCE3 61 1.5084 2.3500 h4-cc-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156 h4-cd-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156 h5-cc-na 49.8 122.10 SOURCE3 16 1.2773 1.4626 h5-cd-na 49.8 122.10 SOURCE3 16 1.2773 1.4626 h5-cc-nc 49.3 123.70 SOURCE3 6 0.2952 0.3547 h5-cd-nd 49.3 123.70 SOURCE3 6 0.2952 0.3547 h5-cc-nd 50.1 125.38 SOURCE3 40 1.6952 2.2157 h5-cd-nc 50.1 125.38 SOURCE3 40 1.6952 2.2157 h5-cc-os 51.3 116.33 SOURCE3 12 2.1788 3.2919 h5-cd-os 51.3 116.33 SOURCE3 12 2.1788 3.2919 h5-cc-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237 h5-cd-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237 ha-cc-na 49.8 121.50 SOURCE2 1 0.0000 0.0000 ha-cd-na 49.8 121.50 SOURCE2 1 same as ha-cc-na ha-cc-nc 50.7 116.54 SOURCE3 5 1.4298 1.4482 ha-cd-nd 50.7 116.54 SOURCE3 5 1.4298 1.4482 ha-cc-nd 51.4 118.88 SOURCE3 20 2.6038 2.8923 ha-cd-nc 51.4 118.88 SOURCE3 20 2.6038 2.8923 ha-cc-os 52.5 110.86 SOURCE3 7 1.2407 1.3846 ha-cd-os 52.5 110.86 SOURCE3 7 1.2407 1.3846 ha-cc-ss 42.3 121.64 SOURCE2 5 1.0080 1.3276 ha-cd-ss 42.3 121.64 SOURCE2 5 same as ha-cc-ss n -cc-c 68.2 116.06 SOURCE3 1 0.0000 0.0000 c -cd-n 68.2 116.06 SOURCE3 1 same as n -cc-c n -cc-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000 n -cd-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000 na-cc-nc 69.7 125.32 SOURCE3 1 0.0000 0.0000 na-cd-nd 69.7 125.32 SOURCE3 1 same as na-cc-nc na-cc-nd 74.8 112.02 SOURCE3 17 1.9564 2.2434 na-cd-nc 74.8 112.02 SOURCE3 17 1.9564 2.2434 nc-cc-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642 nc-cd-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642 nc-cc-ss 64.6 119.86 SOURCE3 2 0.0000 0.0000 nd-cd-ss 64.6 119.86 SOURCE3 2 same as nc-cc-ss nd-cc-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313 nc-cd-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313 nd-cc-os 73.0 119.14 SOURCE3 16 7.0412 7.4096 nc-cd-os 73.0 119.14 SOURCE3 16 7.0412 7.4096 nd-cc-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449 nc-cd-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449 nh-cc-nh 72.9 115.96 SOURCE3 1 0.0000 0.0000 nh-cd-nh 72.9 115.96 SOURCE3 1 same as nh-cc-nh os-cc-ss 62.0 132.01 SOURCE3 1 0.0000 0.0000 os-cd-ss 62.0 132.01 SOURCE3 1 same as os-cc-ss ss-cc-ss 62.2 122.30 SOURCE3 2 0.0000 0.0000 ss-cd-ss 62.2 122.30 SOURCE3 2 same as ss-cc-ss c -cd-nd 64.3 130.80 SOURCE3 1 0.0000 0.0000 c -cc-nc 64.3 130.80 SOURCE3 1 same as c -cd-nd c3-cd-os 67.8 115.89 SOURCE3 1 0.0000 0.0000 c3-cc-os 67.8 115.89 SOURCE3 1 same as c3-cd-os cd-cd-nh 68.6 118.98 SOURCE3 1 0.0000 0.0000 cc-cc-nh 68.6 118.98 SOURCE3 1 same as cd-cd-nh cd-cd-pc 80.8 115.36 SOURCE3 84 3.0583 3.2889 cc-cc-pd 80.8 115.36 SOURCE3 84 same as cd-cd-pc ha-cd-pc 53.6 121.76 SOURCE3 84 2.0450 2.2216 ha-cc-pd 53.6 121.76 SOURCE3 84 same as ha-cd-pc n -cd-nc 70.9 123.86 SOURCE3 1 0.0000 0.0000 n -cc-nd 70.9 123.86 SOURCE3 1 same as n -cd-nc nd-cd-nh 73.9 111.94 SOURCE3 1 0.0000 0.0000 nc-cc-nh 73.9 111.94 SOURCE3 1 same as nd-cd-nh c -ce-c 63.5 118.85 SOURCE3 1 0.0000 0.0000 c -cf-c 63.5 118.85 SOURCE3 1 same as c -ce-c c -ce-c2 65.8 120.42 SOURCE3 13 1.3613 1.8877 c -cf-c2 65.8 120.42 SOURCE3 13 same as c -ce-c2 c -ce-c3 63.1 118.00 SOURCE3 4 2.0537 2.1860 c -cf-c3 63.1 118.00 SOURCE3 4 same as c -ce-c3 c -ce-cf 64.3 126.41 SOURCE3 2 5.7847 5.7847 c -cf-ce 64.3 126.41 SOURCE3 2 same as c -ce-cf c -ce-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158 c -cf-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158 c -ce-nh 66.7 122.76 SOURCE3 1 0.0000 0.0000 c -cf-nh 66.7 122.76 SOURCE3 1 same as c -ce-nh c2-ce-c3 64.3 122.89 SOURCE3 7 0.8750 1.0449 c2-cf-c3 64.3 122.89 SOURCE3 7 same as c2-ce-c3 c2-ce-ca 65.2 123.08 SOURCE3 6 2.1558 2.1589 c2-cf-ca 65.2 123.08 SOURCE3 6 same as c2-ce-ca c2-ce-ce 65.7 123.08 SOURCE3 12 0.5820 0.6518 c2-cf-cf 65.7 123.08 SOURCE3 12 same as c2-ce-ce c2-ce-cg 66.5 122.22 SOURCE3 3 0.7952 0.8434 c2-cf-ch 66.5 122.22 SOURCE3 3 same as c2-ce-cg c2-ce-ha 49.6 121.10 SOURCE3 46 1.8238 2.4054 c2-cf-ha 49.6 121.10 SOURCE3 46 same as c2-ce-ha c2-ce-n2 70.3 128.70 SOURCE3 1 0.0000 0.0000 c2-cf-n2 70.3 128.70 SOURCE3 1 same as c2-ce-n2 c2-ce-ne 69.7 118.32 SOURCE3 7 0.8179 1.0468 c2-cf-nf 69.7 118.32 SOURCE3 7 same as c2-ce-ne c2-ce-p2 77.9 118.24 SOURCE0 1 c2-cf-p2 77.9 118.24 SOURCE0 1 same as c2-ce-p2 c2-ce-pe 77.6 118.76 SOURCE3 8 2.1170 2.3984 c2-cf-pf 77.6 118.76 SOURCE3 8 same as c2-ce-pe c2-ce-px 77.2 119.72 SOURCE3 6 0.3888 0.5213 c2-cf-px 77.2 119.72 SOURCE3 6 same as c2-ce-px c2-ce-py 77.4 122.13 SOURCE3 5 3.0715 3.1367 c2-cf-py 77.4 122.13 SOURCE3 5 same as c2-ce-py c2-ce-sx 61.6 119.87 SOURCE3 5 0.6330 0.8557 c2-cf-sx 61.6 119.87 SOURCE3 5 same as c2-ce-sx c2-ce-sy 62.0 120.35 SOURCE3 5 0.4293 0.5401 c2-cf-sy 62.0 120.35 SOURCE3 5 same as c2-ce-sy c3-ce-ca 63.2 117.62 SOURCE3 1 0.0000 0.0000 c3-cf-ca 63.2 117.62 SOURCE3 1 same as c3-ce-ca c3-ce-ce 63.3 118.71 SOURCE3 4 1.3456 1.5974 c3-cf-cf 63.3 118.71 SOURCE3 4 same as c3-ce-ce c3-ce-n2 68.6 116.94 SOURCE3 2 0.0000 0.0000 c3-cf-n2 68.6 116.94 SOURCE3 2 same as c3-ce-n2 ca-ce-ca 63.8 117.93 SOURCE3 1 0.0000 0.0000 ca-cf-ca 63.8 117.93 SOURCE3 1 same as ca-ce-ca ca-ce-ha 46.7 116.87 SOURCE3 4 1.2172 1.4055 ca-cf-ha 46.7 116.87 SOURCE3 4 same as ca-ce-ha ca-ce-n2 68.5 120.72 SOURCE3 1 0.0000 0.0000 ca-cf-n2 68.5 120.72 SOURCE3 1 same as ca-ce-n2 ce-ce-ce 64.5 118.74 SOURCE3 1 0.0000 0.0000 cf-cf-cf 64.5 118.74 SOURCE3 1 same as ce-ce-ce ce-ce-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670 cf-cf-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670 ce-ce-n2 68.5 123.00 SOURCE3 2 0.0000 0.0000 cf-cf-n2 68.5 123.00 SOURCE3 2 same as ce-ce-n2 cf-ce-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696 ce-cf-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696 cg-ce-cg 66.0 116.75 SOURCE3 1 0.0000 0.0000 ch-cf-ch 66.0 116.75 SOURCE3 1 same as cg-ce-cg cg-ce-ha 47.8 117.00 SOURCE2 1 0.0000 0.0000 ch-cf-ha 47.8 117.00 SOURCE2 1 same as cg-ce-ha cg-ce-n1 69.3 119.50 SOURCE2 1 0.0000 0.0000 ch-cf-n1 69.3 119.50 SOURCE2 1 same as cg-ce-n1 ha-ce-n2 52.9 119.51 SOURCE3 2 0.4623 0.4623 ha-cf-n2 52.9 119.51 SOURCE3 2 same as ha-ce-n2 ha-ce-ne 49.2 118.59 SOURCE3 5 1.0130 1.1113 ha-cf-nf 49.2 118.59 SOURCE3 5 same as ha-ce-ne ha-ce-nh 52.1 114.99 SOURCE3 1 0.0000 0.0000 ha-cf-nh 52.1 114.99 SOURCE3 1 same as ha-ce-nh ha-ce-p2 51.4 120.11 SOURCE0 1 ha-cf-p2 51.4 120.11 SOURCE0 1 same as ha-ce-p2 ha-ce-pe 51.4 119.33 SOURCE3 6 0.7187 0.8966 ha-cf-pf 51.4 119.33 SOURCE3 6 same as ha-ce-pe ha-ce-px 51.7 117.90 SOURCE3 6 0.1568 0.1809 ha-cf-px 51.7 117.90 SOURCE3 6 same as ha-ce-px ha-ce-py 52.3 118.72 SOURCE3 3 0.2888 0.3064 ha-cf-py 52.3 118.72 SOURCE3 3 same as ha-ce-py ha-ce-sx 41.8 115.45 SOURCE3 3 0.6260 0.6640 ha-cf-sx 41.8 115.45 SOURCE3 3 same as ha-ce-sx ha-ce-sy 42.3 114.86 SOURCE3 3 0.4447 0.4717 ha-cf-sy 42.3 114.86 SOURCE3 3 same as ha-ce-sy ne-ce-ne 68.1 123.87 SOURCE3 1 0.0000 0.0000 nf-cf-nf 68.1 123.87 SOURCE3 1 same as ne-ce-ne pe-ce-pe 92.4 129.79 SOURCE3 1 0.0000 0.0000 pf-cf-pf 92.4 129.79 SOURCE3 1 same as pe-ce-pe py-ce-py 102.6 108.06 SOURCE3 1 0.0000 0.0000 py-cf-py 102.6 108.06 SOURCE3 1 same as py-ce-py sx-ce-sx 60.6 120.32 SOURCE3 1 0.0000 0.0000 sx-cf-sx 60.6 120.32 SOURCE3 1 same as sx-ce-sx sy-ce-sy 61.2 119.97 SOURCE3 1 0.0000 0.0000 sy-cf-sy 61.2 119.97 SOURCE3 1 same as sy-ce-sy c -cf-cc 63.9 126.07 SOURCE3 1 0.0000 0.0000 c -ce-cd 63.9 126.07 SOURCE3 1 same as c -cf-cc cc-cf-ha 49.3 119.16 SOURCE3 1 0.0000 0.0000 cd-ce-ha 49.3 119.16 SOURCE3 1 same as cc-cf-ha ce-cf-cf 63.8 130.92 SOURCE3 2 5.4656 5.4656 ce-ce-cf 63.8 130.92 SOURCE3 2 same as ce-cf-cf cf-cf-n1 66.6 127.15 SOURCE3 2 2.1936 2.1936 ce-ce-n1 66.6 127.15 SOURCE3 2 same as cf-cf-n1 ha-cf-n1 52.5 115.96 SOURCE3 2 3.5425 3.5425 ha-ce-n1 52.5 115.96 SOURCE3 2 same as ha-cf-n1 c -cg-c1 56.2 179.14 SOURCE3 2 0.0000 0.0000 c -ch-c1 56.2 179.14 SOURCE3 2 same as c -cg-c1 c1-cg-ca 56.4 180.00 SOURCE3 2 0.0000 0.0000 c1-ch-ca 56.4 180.00 SOURCE3 2 same as c1-cg-ca c1-cg-ce 56.9 178.32 SOURCE3 1 0.0000 0.0000 c1-ch-cf 56.9 178.32 SOURCE3 1 same as c1-cg-ce c1-cg-cg 58.1 180.00 SOURCE3 2 0.0000 0.0000 c1-ch-ch 58.1 180.00 SOURCE3 2 same as c1-cg-cg c1-cg-ne 61.7 170.02 SOURCE3 4 0.9102 1.1724 c1-ch-nf 61.7 170.02 SOURCE3 4 same as c1-cg-ne c1-cg-pe 71.8 173.29 SOURCE3 11 4.6016 4.9305 c1-ch-pf 71.8 173.29 SOURCE3 11 same as c1-cg-pe ca-cg-n1 58.8 180.00 SOURCE3 1 0.0000 0.0000 ca-ch-n1 58.8 180.00 SOURCE3 1 same as ca-cg-n1 ce-cg-n1 59.1 179.58 SOURCE3 2 0.0000 0.0000 cf-ch-n1 59.1 179.58 SOURCE3 2 same as ce-cg-n1 n1-cg-ne 63.4 176.17 SOURCE2 3 2.5556 3.0641 n1-ch-nf 63.4 176.17 SOURCE2 3 same as n1-cg-ne f -cl-f 0.0 87.50 SOURCE2 1 0.0000 0.0000 ca-cp-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123 ca-cp-cp 62.6 127.01 SOURCE3 18 7.1022 7.1465 ca-cp-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000 cp-cp-cp 72.2 90.00 SOURCE3 4 0.0000 0.0000 cp-cp-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000 ca-cq-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123 ca-cq-cq 62.6 127.01 SOURCE3 18 7.1022 7.1465 ca-cq-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000 cq-cq-cq 72.2 90.00 SOURCE3 4 0.0000 0.0000 cq-cq-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000 c -cu-cu 95.0 62.60 SOURCE2 1 0.0000 0.0000 cu-cu-cx 101.0 50.80 SOURCE2 1 0.0000 0.0000 cu-cu-ha 46.1 147.73 SOURCE2 3 1.8889 2.0950 cv-cv-cy 73.3 94.17 SOURCE3 2 0.0000 0.0000 cv-cv-ha 47.3 133.70 SOURCE3 2 0.0000 0.0000 cx-cv-cx 84.7 63.90 SOURCE2 1 0.0000 0.0000 cy-cv-ha 42.9 132.14 SOURCE3 2 0.0000 0.0000 c -cx-cx 72.6 88.75 SOURCE2 2 31.0500 31.0500 c -cx-hc 46.0 118.50 SOURCE2 1 0.0000 0.0000 c2-cx-hc 44.5 124.20 SOURCE2 2 0.0000 0.0000 c3-cx-c3 61.5 120.00 SOURCE2 1 0.0000 0.0000 c3-cx-cx 61.7 120.67 SOURCE3 4 0.0000 0.0000 ca-cx-oh 69.3 112.93 SOURCE3 1 0.0000 0.0000 ca-cx-os 66.5 118.12 SOURCE3 2 0.0000 0.0000 cl-cx-cl 54.4 114.20 SOURCE2 1 0.0000 0.0000 cl-cx-cx 56.9 118.70 SOURCE2 1 0.0000 0.0000 cl-cx-h1 40.4 111.43 SOURCE3 1 0.0000 0.0000 cl-cx-hc 39.6 115.80 SOURCE2 1 0.0000 0.0000 cu-cx-cu 91.5 54.60 SOURCE2 1 0.0000 0.0000 cx-cx-cx 85.3 63.75 SOURCE2 11 6.2810 11.0052 cx-cx-cy 67.5 100.53 SOURCE3 4 0.0000 0.0000 cx-cx-f 64.7 117.25 SOURCE3 2 0.0000 0.0000 cx-cx-h1 45.5 119.66 SOURCE3 12 0.2763 0.4529 cx-cx-hc 45.8 117.92 SOURCE3 92 0.7174 1.1927 cx-cx-n3 65.3 116.30 SOURCE2 1 0.0000 0.0000 cx-cx-os 93.3 59.41 SOURCE3 4 0.0000 0.0000 cy-cx-hc 44.0 125.43 SOURCE3 2 0.0000 0.0000 f -cx-f 70.6 106.90 SOURCE2 2 1.4000 1.4000 f -cx-h1 50.3 111.68 SOURCE3 1 0.0000 0.0000 f -cx-hc 50.2 112.30 SOURCE2 1 0.0000 0.0000 h1-cx-h1 38.4 115.45 SOURCE3 4 0.0168 0.0168 h1-cx-os 50.0 115.17 SOURCE3 8 0.0226 0.0226 h2-cx-h2 37.9 119.43 SOURCE3 1 0.0000 0.0000 h2-cx-n2 47.6 117.18 SOURCE3 4 0.0000 0.0000 hc-cx-hc 38.6 114.47 SOURCE3 19 0.2816 0.3295 hc-cx-os 50.3 114.10 SOURCE2 1 0.0000 0.0000 n -cx-oh 69.2 119.75 SOURCE3 2 0.0000 0.0000 n -cx-os 91.6 65.98 SOURCE3 1 0.0000 0.0000 n2-cx-n2 102.1 50.16 SOURCE3 1 0.0000 0.0000 oh-cx-oh 76.7 107.85 SOURCE3 1 0.0000 0.0000 oh-cx-os 71.6 118.12 SOURCE3 4 1.3581 1.3581 os-cx-os 93.3 66.95 SOURCE3 1 0.0000 0.0000 c -cy-cy 71.4 85.95 SOURCE3 4 2.1019 2.1019 c -cy-hc 45.7 113.85 SOURCE3 8 0.2067 0.2067 c -cy-os 74.7 88.50 SOURCE2 1 0.0000 0.0000 c2-cy-cy 66.1 100.40 SOURCE2 1 0.0000 0.0000 c3-cy-cy 62.0 114.15 SOURCE3 12 5.4760 6.0450 c3-cy-h1 46.6 109.66 SOURCE3 2 0.0000 0.0000 c3-cy-hc 46.2 111.55 SOURCE3 5 0.5021 0.6276 c3-cy-n3 65.3 112.92 SOURCE3 2 0.0000 0.0000 cl-cy-cy 57.6 112.00 SOURCE3 2 0.0000 0.0000 cl-cy-h1 41.0 106.59 SOURCE3 1 0.0000 0.0000 cl-cy-hc 39.6 114.00 SOURCE2 1 0.0000 0.0000 cv-cy-cy 71.8 85.83 SOURCE3 2 0.0000 0.0000 cv-cy-hc 45.8 115.88 SOURCE3 4 0.0000 0.0000 cx-cy-cy 66.1 101.23 SOURCE3 4 0.0000 0.0000 cx-cy-hc 45.3 118.30 SOURCE2 3 5.4000 5.7799 cy-cy-cy 70.2 87.61 SOURCE3 32 1.1419 1.5407 cy-cy-h1 44.9 114.84 SOURCE3 20 1.8317 2.5651 cy-cy-hc 44.8 115.14 SOURCE3 114 0.7232 0.8364 cy-cy-n 64.9 112.13 SOURCE3 31 1.0775 2.0700 cy-cy-n3 73.5 87.58 SOURCE3 4 0.6135 0.6135 cy-cy-oh 66.0 114.19 SOURCE3 4 0.0000 0.0000 cy-cy-os 72.9 91.10 SOURCE3 4 0.4160 0.4160 h1-cy-h1 39.0 109.72 SOURCE3 6 0.7518 0.8087 h1-cy-n3 48.2 113.36 SOURCE3 6 1.3680 1.4509 h1-cy-oh 50.9 111.49 SOURCE3 2 0.0000 0.0000 h1-cy-os 49.7 110.94 SOURCE3 8 0.6521 0.6522 hc-cy-hc 39.2 109.04 SOURCE3 28 0.4802 0.5962 ca-i -cl 0.0 90.21 SOURCE3 2 0.0000 0.0000 ca-i -o 0.0 97.08 SOURCE3 5 0.1786 0.2233 cl-i -cl 0.0 179.58 SOURCE3 1 0.0000 0.0000 br-n -br 66.6 116.20 SOURCE3 1 0.0000 0.0000 br-n -c 61.9 120.77 SOURCE3 5 2.1068 2.6390 br-n -ca 62.1 118.19 SOURCE0 1 br-n -cd 62.3 118.19 SOURCE3 1 0.0000 0.0000 br-n -cc 62.3 118.19 SOURCE3 1 same as br-n -cd c -n -c 67.4 119.63 SOURCE3 13 6.4901 7.0653 c -n -c1 68.5 117.04 SOURCE3 1 0.0000 0.0000 c -n -c2 65.1 122.15 SOURCE3 9 4.1277 5.1016 c -n -c3 63.9 121.35 SOURCE3 54 1.7456 2.3808 c -n -ca 64.3 123.71 SOURCE3 10 3.3441 3.8159 c -n -cc 65.2 124.19 SOURCE3 57 1.8239 2.2262 c -n -cd 65.2 124.19 SOURCE3 57 1.8239 2.2262 c -n -cl 58.2 115.32 SOURCE3 3 0.5092 0.5401 c -n -cx 65.9 112.77 SOURCE3 1 0.0000 0.0000 c -n -f 68.3 108.63 SOURCE3 3 4.4109 4.6785 c -n -hn 49.2 118.46 SOURCE3 157 1.8119 2.4094 c -n -i 56.3 120.38 SOURCE3 5 1.6364 2.1600 c -n -n 68.2 118.42 SOURCE3 10 2.3102 2.8922 c -n -n2 68.1 120.59 SOURCE3 9 1.9051 3.2410 c -n -n3 67.1 120.43 SOURCE3 5 0.9122 0.9481 c -n -n4 68.8 112.32 SOURCE3 5 1.2355 1.2622 c -n -na 68.2 119.20 SOURCE3 11 2.1211 2.3032 c -n -nc 68.6 120.31 SOURCE3 4 1.9095 2.2197 c -n -nd 68.6 120.31 SOURCE3 4 same as c -n -nc c -n -nh 68.0 117.06 SOURCE3 4 0.4170 0.4454 c -n -no 66.5 118.16 SOURCE3 4 4.5037 5.4870 c -n -o 71.6 118.90 SOURCE3 9 4.4216 5.4085 c -n -oh 69.5 113.39 SOURCE3 6 1.2395 1.3345 c -n -os 69.1 113.14 SOURCE3 7 2.9643 3.0839 c -n -p2 76.5 124.56 SOURCE3 8 2.7083 3.6907 c -n -p3 75.8 122.54 SOURCE3 9 3.4441 4.4802 c -n -p4 76.8 123.44 SOURCE3 1 0.0000 0.0000 c -n -p5 78.3 121.27 SOURCE3 4 2.2442 2.6505 c -n -pc 77.0 122.23 SOURCE3 3 2.7141 2.8787 c -n -pd 77.0 122.23 SOURCE3 3 same as c -n -pc c -n -s 59.0 126.55 SOURCE3 3 4.0857 4.3365 c -n -s4 60.1 120.41 SOURCE3 4 2.6351 3.1760 c -n -s6 61.7 119.57 SOURCE3 4 2.7801 3.2191 c -n -sh 61.9 119.54 SOURCE3 4 1.5284 1.7681 c -n -ss 62.0 120.37 SOURCE3 7 1.1024 1.4450 c1-n -c1 73.5 102.69 SOURCE0 1 c1-n -ca 65.9 118.88 SOURCE0 1 c1-n -cd 67.0 118.88 SOURCE3 1 0.0000 0.0000 c1-n -cc 67.0 118.88 SOURCE3 1 same as c1-n -cd c2-n -c2 65.2 116.75 SOURCE3 1 0.0000 0.0000 c2-n -c3 62.1 123.87 SOURCE3 1 0.0000 0.0000 c2-n -ca 64.9 116.54 SOURCE0 1 c2-n -cd 65.9 116.54 SOURCE3 1 0.0000 0.0000 c2-n -cc 65.9 116.54 SOURCE3 1 same as c2-n -cd c2-n -hn 47.4 117.86 SOURCE3 5 3.0657 3.7489 c3-n -c3 64.0 112.62 SOURCE3 3 1.9371 2.0546 c3-n -ca 62.4 121.15 SOURCE0 1 c3-n -cc 63.3 121.17 SOURCE3 4 1.1758 1.2476 c3-n -cd 63.3 121.17 SOURCE3 4 1.1758 1.2476 c3-n -hn 46.0 116.78 SOURCE3 39 1.6197 2.1985 ca-n -ca 64.5 116.80 SOURCE3 1 0.0000 0.0000 ca-n -cd 65.0 118.42 SOURCE3 1 0.0000 0.0000 ca-n -cc 65.0 118.42 SOURCE3 1 same as ca-n -cd ca-n -cl 56.9 117.72 SOURCE0 1 ca-n -f 64.6 114.92 SOURCE0 1 ca-n -hn 47.6 114.59 SOURCE3 4 0.3352 0.3353 ca-n -i 56.6 119.30 SOURCE0 1 ca-n -n2 66.8 118.25 SOURCE3 1 0.0000 0.0000 ca-n -n4 64.1 122.98 SOURCE0 1 ca-n -na 66.8 117.57 SOURCE0 1 ca-n -nc 68.8 113.03 SOURCE0 1 ca-n -nd 68.8 113.03 SOURCE0 1 same as ca-n -nc ca-n -nh 66.4 116.45 SOURCE0 1 ca-n -p2 79.6 112.32 SOURCE0 1 ca-n -p3 74.2 125.11 SOURCE0 1 ca-n -s4 60.0 118.40 SOURCE0 1 ca-n -s6 61.6 117.32 SOURCE0 1 ca-n -ss 62.2 116.60 SOURCE0 1 cc-n -cc 68.8 108.92 SOURCE3 11 0.2418 0.3167 cd-n -cd 68.8 108.92 SOURCE3 11 same as cc-n -cc cc-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166 cd-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166 cc-n -nc 69.9 113.03 SOURCE3 1 0.0000 0.0000 cd-n -nd 69.9 113.03 SOURCE3 1 same as cc-n -nc cd-n -cl 57.3 117.72 SOURCE3 1 0.0000 0.0000 cc-n -cl 57.3 117.72 SOURCE3 1 same as cd-n -cl cd-n -f 65.6 114.92 SOURCE3 1 0.0000 0.0000 cc-n -f 65.6 114.92 SOURCE3 1 same as cd-n -f cd-n -i 56.6 119.30 SOURCE3 1 0.0000 0.0000 cc-n -i 56.6 119.30 SOURCE3 1 same as cd-n -i cd-n -n 66.5 121.37 SOURCE3 1 0.0000 0.0000 cc-n -n 66.5 121.37 SOURCE3 1 same as cd-n -n cd-n -n2 70.1 110.87 SOURCE3 1 0.0000 0.0000 cc-n -n2 70.1 110.87 SOURCE3 1 same as cd-n -n2 cd-n -na 67.9 117.57 SOURCE3 1 0.0000 0.0000 cc-n -na 67.9 117.57 SOURCE3 1 same as cd-n -na cd-n -nh 67.1 117.52 SOURCE3 1 0.0000 0.0000 cc-n -nh 67.1 117.52 SOURCE3 1 same as cd-n -nh cd-n -no 66.4 115.92 SOURCE3 1 0.0000 0.0000 cc-n -no 66.4 115.92 SOURCE3 1 same as cd-n -no cd-n -o 70.1 120.54 SOURCE3 1 0.0000 0.0000 cc-n -o 70.1 120.54 SOURCE3 1 same as cd-n -o cd-n -oh 67.3 118.15 SOURCE3 1 0.0000 0.0000 cc-n -oh 67.3 118.15 SOURCE3 1 same as cd-n -oh cd-n -os 67.6 115.56 SOURCE3 1 0.0000 0.0000 cc-n -os 67.6 115.56 SOURCE3 1 same as cd-n -os cd-n -p2 80.2 112.32 SOURCE3 1 0.0000 0.0000 cc-n -p2 80.2 112.32 SOURCE3 1 same as cd-n -p2 cd-n -p3 74.7 125.11 SOURCE3 1 0.0000 0.0000 cc-n -p3 74.7 125.11 SOURCE3 1 same as cd-n -p3 cd-n -p5 77.9 121.00 SOURCE3 1 0.0000 0.0000 cc-n -p5 77.9 121.00 SOURCE3 1 same as cd-n -p5 cd-n -s 60.8 118.29 SOURCE3 1 0.0000 0.0000 cc-n -s 60.8 118.29 SOURCE3 1 same as cd-n -s cd-n -s4 60.3 118.40 SOURCE3 1 0.0000 0.0000 cc-n -s4 60.3 118.40 SOURCE3 1 same as cd-n -s4 cd-n -s6 62.0 117.32 SOURCE3 1 0.0000 0.0000 cc-n -s6 62.0 117.32 SOURCE3 1 same as cd-n -s6 cd-n -sh 61.6 119.13 SOURCE3 1 0.0000 0.0000 cc-n -sh 61.6 119.13 SOURCE3 1 same as cd-n -sh cd-n -ss 62.6 116.60 SOURCE3 2 1.8318 1.8318 cc-n -ss 62.6 116.60 SOURCE3 2 same as cd-n -ss cl-n -cl 54.3 111.69 SOURCE3 1 0.0000 0.0000 cx-n -os 95.6 54.04 SOURCE3 1 0.0000 0.0000 f -n -f 67.9 102.98 SOURCE3 1 0.0000 0.0000 hn-n -hn 39.7 117.85 SOURCE3 15 1.8879 2.3694 hn-n -i 36.1 117.24 SOURCE3 2 0.4435 0.4435 hn-n -n 50.1 113.12 SOURCE3 7 2.2740 3.2954 hn-n -n2 49.6 118.33 SOURCE3 5 2.0148 2.2377 hn-n -n3 49.3 114.33 SOURCE3 3 2.6378 2.7978 hn-n -n4 48.9 112.68 SOURCE3 3 1.8617 1.9746 hn-n -na 50.4 113.55 SOURCE3 8 1.7554 1.9324 hn-n -nh 49.6 112.41 SOURCE3 1 0.0000 0.0000 hn-n -no 48.7 110.11 SOURCE3 1 0.0000 0.0000 hn-n -o 53.8 116.32 SOURCE3 2 0.0175 0.0175 hn-n -oh 50.7 109.21 SOURCE3 3 0.2949 0.3165 hn-n -os 50.1 108.90 SOURCE3 3 0.5220 0.5537 hn-n -p2 52.5 118.05 SOURCE3 7 2.5423 3.0564 hn-n -p3 50.9 119.63 SOURCE3 2 0.0000 0.0000 hn-n -p4 53.0 115.71 SOURCE3 1 0.0000 0.0000 hn-n -p5 53.6 116.26 SOURCE3 3 0.6453 0.6845 hn-n -s 41.1 114.92 SOURCE3 2 0.0260 0.0260 hn-n -s4 41.2 112.46 SOURCE3 1 0.0000 0.0000 hn-n -s6 42.5 112.68 SOURCE3 1 0.0000 0.0000 hn-n -sh 42.2 114.91 SOURCE3 1 0.0000 0.0000 hn-n -ss 42.4 115.60 SOURCE3 3 0.6047 0.6414 i -n -i 60.7 118.20 SOURCE3 1 0.0000 0.0000 n -n -n 69.9 114.62 SOURCE3 1 0.0000 0.0000 n2-n -n2 70.2 116.89 SOURCE3 1 0.0000 0.0000 n3-n -n3 68.0 117.94 SOURCE3 1 0.0000 0.0000 n4-n -n4 68.4 112.69 SOURCE3 1 0.0000 0.0000 na-n -na 69.6 117.38 SOURCE3 1 0.0000 0.0000 nc-n -nc 71.3 116.41 SOURCE3 1 0.0000 0.0000 nd-n -nd 71.3 116.41 SOURCE3 1 same as nc-n -nc nc-n -p2 80.7 117.21 SOURCE0 1 nd-n -p2 80.7 117.21 SOURCE0 1 same as nc-n -p2 nc-n -pc 80.5 117.21 SOURCE3 1 0.0000 0.0000 nd-n -pd 80.5 117.21 SOURCE3 1 same as nc-n -pc nh-n -nh 68.6 115.18 SOURCE3 1 0.0000 0.0000 no-n -no 68.5 108.66 SOURCE3 1 0.0000 0.0000 o -n -o 73.4 128.61 SOURCE3 3 1.0018 1.0626 oh-n -oh 72.0 107.26 SOURCE3 1 0.0000 0.0000 os-n -os 71.3 106.53 SOURCE3 1 0.0000 0.0000 p2-n -p2 98.0 119.62 SOURCE0 1 p3-n -p3 100.7 108.73 SOURCE3 3 0.2443 0.2591 p4-n -p4 102.8 108.55 SOURCE0 1 p5-n -p5 108.5 99.99 SOURCE0 1 pc-n -pc 97.6 119.62 SOURCE3 1 0.0000 0.0000 pd-n -pd 97.6 119.62 SOURCE3 1 same as pc-n -pc s -n -s 58.5 126.00 SOURCE0 1 s4-n -s4 61.0 113.75 SOURCE3 1 0.0000 0.0000 s6-n -s6 61.2 119.68 SOURCE3 1 0.0000 0.0000 sh-n -sh 61.5 119.03 SOURCE3 1 0.0000 0.0000 ss-n -ss 62.1 118.49 SOURCE3 1 0.0000 0.0000 c2-n1-o 73.1 116.94 SOURCE3 2 0.0060 0.0060 c2-n1-s 64.7 118.00 SOURCE3 2 0.0121 0.0121 cf-n1-o 71.1 122.40 SOURCE3 1 0.0000 0.0000 ce-n1-o 71.1 122.40 SOURCE3 1 same as cf-n1-o cf-n1-s 64.8 117.34 SOURCE3 1 0.0000 0.0000 ce-n1-s 64.8 117.34 SOURCE3 1 same as cf-n1-s o -n1-p2 84.7 116.05 SOURCE3 1 0.0000 0.0000 p2-n1-s 80.3 119.93 SOURCE3 1 0.0000 0.0000 n1-n1-s 54.6 180.00 SOURCE3 1 0.0000 0.0000 br-n2-br 63.9 106.60 SOURCE0 1 br-n2-c2 59.1 112.40 SOURCE3 1 0.0000 0.0000 br-n2-n2 61.1 110.42 SOURCE3 1 0.0000 0.0000 br-n2-o 60.1 114.47 SOURCE3 1 0.0000 0.0000 br-n2-p2 80.1 111.03 SOURCE3 1 0.0000 0.0000 br-n2-s 62.4 115.78 SOURCE3 1 0.0000 0.0000 c -n2-c 62.7 123.80 SOURCE0 1 c -n2-c2 66.2 120.97 SOURCE0 1 c -n2-ca 62.4 120.50 SOURCE0 1 c1-n2-c1 74.4 121.10 SOURCE0 1 c1-n2-c3 58.7 151.88 SOURCE3 4 13.3413 15.8282 c1-n2-cl 55.4 118.80 SOURCE2 1 0.0000 0.0000 c1-n2-hn 51.5 126.50 SOURCE2 3 6.6667 7.6267 c1-n2-n2 76.8 113.40 SOURCE0 1 c1-n2-o 79.2 113.59 SOURCE0 1 c1-n2-p2 84.8 119.57 SOURCE0 1 c1-n2-s 69.8 117.67 SOURCE0 1 c2-n2-c2 70.8 118.18 SOURCE0 1 c2-n2-c3 66.1 115.30 SOURCE3 8 2.6931 4.2940 c2-n2-ca 65.0 119.94 SOURCE0 1 c2-n2-cl 56.7 112.64 SOURCE3 1 0.0000 0.0000 c2-n2-f 68.3 108.14 SOURCE3 1 0.0000 0.0000 c2-n2-hn 52.6 110.33 SOURCE3 9 0.5299 0.6498 c2-n2-i 51.9 114.74 SOURCE3 2 0.0139 0.0139 c2-n2-n 70.4 117.24 SOURCE3 5 3.9916 5.0254 c2-n2-n2 77.9 103.59 SOURCE3 2 0.0000 0.0000 c2-n2-n3 71.3 118.14 SOURCE0 1 c2-n2-n4 62.4 112.22 SOURCE3 3 0.0383 0.0406 c2-n2-na 69.3 117.58 SOURCE3 8 1.3943 1.6671 c2-n2-nh 70.7 117.61 SOURCE3 6 2.3364 3.2642 c2-n2-no 64.2 111.54 SOURCE3 1 0.0000 0.0000 c2-n2-o 75.5 116.94 SOURCE0 1 c2-n2-oh 72.4 109.82 SOURCE3 4 0.5608 0.7131 c2-n2-os 72.0 110.01 SOURCE3 5 3.1049 4.2241 c2-n2-p2 85.0 116.00 SOURCE0 1 c2-n2-p3 77.5 119.30 SOURCE3 3 2.6860 2.8489 c2-n2-p4 79.3 118.77 SOURCE0 1 c2-n2-s 68.7 118.00 SOURCE0 1 c2-n2-s4 68.1 112.29 SOURCE0 1 c2-n2-s6 69.4 116.24 SOURCE0 1 c2-n2-sh 63.1 115.48 SOURCE3 1 0.0000 0.0000 c2-n2-ss 65.0 118.04 SOURCE3 4 1.9749 2.2804 c3-n2-c3 63.8 110.70 SOURCE0 1 c3-n2-ca 60.6 123.20 SOURCE0 1 c3-n2-hn 45.2 118.40 SOURCE0 1 c3-n2-n1 68.9 115.38 SOURCE3 1 0.0000 0.0000 c3-n2-n2 69.3 111.18 SOURCE3 7 0.3839 0.4349 c3-n2-nh 68.1 109.99 SOURCE3 1 0.0000 0.0000 c3-n2-o 70.3 112.40 SOURCE2 1 0.0000 0.0000 c3-n2-p2 82.1 114.21 SOURCE3 2 2.2772 2.2772 c3-n2-s 65.7 116.72 SOURCE3 1 0.0000 0.0000 c3-n2-s6 66.7 113.84 SOURCE3 1 0.0000 0.0000 ca-n2-ca 63.6 112.20 SOURCE0 1 ca-n2-hn 45.1 120.00 SOURCE0 1 ca-n2-n2 68.8 113.53 SOURCE0 1 ca-n2-o 69.4 116.00 SOURCE2 1 0.0000 0.0000 ca-n2-p2 80.9 118.11 SOURCE0 1 ca-n2-s 64.9 120.11 SOURCE0 1 cc-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968 cd-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968 cd-n2-cl 55.9 115.79 SOURCE3 1 0.0000 0.0000 cc-n2-cl 55.9 115.79 SOURCE3 1 same as cd-n2-cl ce-n2-hn 53.9 106.50 SOURCE3 1 0.0000 0.0000 cf-n2-hn 53.9 106.50 SOURCE3 1 same as ce-n2-hn ce-n2-nh 70.5 119.08 SOURCE3 2 0.0000 0.0000 cf-n2-nh 70.5 119.08 SOURCE3 2 same as ce-n2-nh ce-n2-o 77.4 112.16 SOURCE0 1 cf-n2-o 77.4 112.16 SOURCE0 1 same as ce-n2-o ce-n2-oh 72.6 109.87 SOURCE3 1 0.0000 0.0000 cf-n2-oh 72.6 109.87 SOURCE3 1 same as ce-n2-oh ce-n2-s 69.3 116.28 SOURCE0 1 cf-n2-s 69.3 116.28 SOURCE0 1 same as ce-n2-s cl-n2-n1 59.3 108.70 SOURCE2 1 0.0000 0.0000 cl-n2-n2 58.7 110.47 SOURCE3 1 0.0000 0.0000 cl-n2-o 58.2 114.03 SOURCE0 1 cl-n2-p2 74.0 112.98 SOURCE3 1 0.0000 0.0000 cl-n2-s 58.5 115.77 SOURCE3 1 0.0000 0.0000 cx-n2-n2 90.5 64.92 SOURCE3 2 0.0000 0.0000 f -n2-n2 68.3 114.60 SOURCE2 1 0.0000 0.0000 f -n2-o 71.2 110.10 SOURCE2 1 0.0000 0.0000 f -n2-p2 84.3 107.10 SOURCE3 1 0.0000 0.0000 f -n2-s 67.1 110.73 SOURCE3 1 0.0000 0.0000 hn-n2-hn 38.6 120.00 SOURCE0 1 hn-n2-n1 55.3 114.10 SOURCE2 1 0.0000 0.0000 hn-n2-n2 55.8 105.01 SOURCE3 19 1.1377 1.5183 hn-n2-ne 54.7 108.56 SOURCE3 29 4.7084 5.5708 hn-n2-nf 54.7 108.56 SOURCE3 29 same as hn-n2-ne hn-n2-o 57.6 107.37 SOURCE3 1 0.0000 0.0000 hn-n2-p2 58.6 112.09 SOURCE3 18 3.1633 4.0663 hn-n2-p4 54.5 111.33 SOURCE3 1 0.0000 0.0000 hn-n2-p5 56.3 122.34 SOURCE3 1 0.0000 0.0000 hn-n2-pe 61.3 111.41 SOURCE3 20 3.8728 4.9895 hn-n2-pf 61.3 111.41 SOURCE3 20 same as hn-n2-pe hn-n2-s 49.1 108.17 SOURCE3 1 0.0000 0.0000 hn-n2-s2 48.3 115.80 SOURCE2 1 0.0000 0.0000 hn-n2-s4 46.3 111.21 SOURCE3 1 0.0000 0.0000 hn-n2-s6 48.4 112.59 SOURCE3 2 0.0000 0.0000 i -n2-n2 53.7 111.79 SOURCE3 1 0.0000 0.0000 i -n2-o 52.3 116.82 SOURCE3 1 0.0000 0.0000 i -n2-p2 72.3 113.26 SOURCE3 1 0.0000 0.0000 i -n2-s 56.3 116.85 SOURCE3 1 0.0000 0.0000 n -n2-n2 74.7 110.42 SOURCE3 1 0.0000 0.0000 n -n2-o 76.2 111.38 SOURCE3 1 0.0000 0.0000 n -n2-p2 85.2 117.30 SOURCE3 1 0.0000 0.0000 n -n2-s 69.6 115.74 SOURCE3 1 0.0000 0.0000 n2-n2-n1 79.0 180.00 dac: for azides n2-n2-n2 78.2 109.49 SOURCE3 2 0.0000 0.0000 n2-n2-n3 76.6 108.88 SOURCE0 1 n2-n2-n4 65.8 106.45 SOURCE3 1 0.0000 0.0000 n2-n2-na 73.1 112.23 SOURCE0 1 n2-n2-nh 74.8 111.70 SOURCE3 5 0.2774 0.3475 n2-n2-no 67.7 105.97 SOURCE3 1 0.0000 0.0000 n2-n2-o 80.2 110.43 SOURCE0 1 n2-n2-oh 74.0 111.51 SOURCE3 1 0.0000 0.0000 n2-n2-os 74.7 108.38 SOURCE3 1 0.0000 0.0000 n2-n2-p2 90.1 109.15 SOURCE0 1 n2-n2-p3 81.7 113.05 SOURCE3 1 0.0000 0.0000 n2-n2-p4 81.4 118.77 SOURCE0 1 n2-n2-p5 89.8 110.46 SOURCE0 1 n2-n2-s 71.2 115.91 SOURCE0 1 n2-n2-s4 71.6 107.30 SOURCE0 1 n2-n2-s6 73.0 111.25 SOURCE0 1 n2-n2-sh 66.0 111.10 SOURCE3 1 0.0000 0.0000 n2-n2-ss 68.5 112.14 SOURCE3 1 0.0000 0.0000 n3-n2-n3 73.0 115.07 SOURCE0 1 n3-n2-o 76.9 114.00 SOURCE2 1 0.0000 0.0000 n3-n2-p2 86.7 115.34 SOURCE0 1 n3-n2-s 70.0 117.13 SOURCE0 1 n4-n2-n4 60.0 106.70 SOURCE0 1 n4-n2-o 64.9 112.20 SOURCE3 1 0.0000 0.0000 n4-n2-p2 79.5 113.07 SOURCE3 1 0.0000 0.0000 n4-n2-s 62.4 118.50 SOURCE3 1 0.0000 0.0000 na-n2-na 71.7 107.00 SOURCE0 1 na-n2-o 74.5 113.09 SOURCE3 1 0.0000 0.0000 na-n2-p2 83.9 119.16 SOURCE3 1 0.0000 0.0000 na-n2-s 68.3 118.26 SOURCE3 1 0.0000 0.0000 ne-n2-nh 74.7 111.38 SOURCE3 1 0.0000 0.0000 nf-n2-nh 74.7 111.38 SOURCE3 1 same as ne-n2-nh ne-n2-o 80.0 110.31 SOURCE0 1 nf-n2-o 80.0 110.31 SOURCE0 1 same as ne-n2-o ne-n2-s 71.0 116.22 SOURCE0 1 nf-n2-s 71.0 116.22 SOURCE0 1 same as ne-n2-s nh-n2-nh 69.7 121.20 SOURCE0 1 nh-n2-o 76.2 112.96 SOURCE3 3 0.2935 0.3515 nh-n2-p2 84.9 118.83 SOURCE3 2 0.1024 0.1024 nh-n2-s 69.6 116.90 SOURCE3 2 0.2276 0.2276 no-n2-no 62.8 103.70 SOURCE0 1 no-n2-o 70.4 100.76 SOURCE3 1 0.0000 0.0000 no-n2-p2 81.3 111.95 SOURCE3 1 0.0000 0.0000 o -n2-o 81.0 115.37 SOURCE0 1 o -n2-oh 75.6 112.15 SOURCE2 2 1.4500 1.4500 o -n2-os 75.7 110.35 SOURCE3 2 0.0042 0.0042 o -n2-p2 88.7 116.08 SOURCE0 1 o -n2-p3 82.4 113.43 SOURCE3 1 0.0000 0.0000 o -n2-p4 85.2 110.61 SOURCE0 1 o -n2-p5 91.7 109.11 SOURCE0 1 o -n2-pe 85.2 134.56 SOURCE0 1 o -n2-pf 85.2 134.56 SOURCE0 1 same as o -n2-pe o -n2-s 72.1 117.18 SOURCE0 1 o -n2-s4 72.1 108.91 SOURCE0 1 o -n2-s6 74.3 111.34 SOURCE0 1 o -n2-sh 65.6 114.98 SOURCE3 1 0.0000 0.0000 o -n2-ss 68.4 115.34 SOURCE3 1 0.0000 0.0000 oh-n2-oh 74.8 101.70 SOURCE0 1 oh-n2-p2 86.1 115.11 SOURCE3 1 0.0000 0.0000 oh-n2-s 69.5 116.08 SOURCE3 1 0.0000 0.0000 os-n2-os 71.3 110.29 SOURCE0 1 os-n2-p2 87.7 110.20 SOURCE3 1 0.0000 0.0000 os-n2-s 70.5 112.23 SOURCE3 1 0.0000 0.0000 p2-n2-p2 107.1 116.80 SOURCE0 1 p2-n2-p3 98.4 124.48 SOURCE3 1 0.0000 0.0000 p2-n2-p4 98.3 128.37 SOURCE0 1 p2-n2-p5 104.4 123.47 SOURCE0 1 p2-n2-s 85.9 117.84 SOURCE0 1 p2-n2-s4 86.3 112.10 SOURCE0 1 p2-n2-s6 86.9 115.70 SOURCE0 1 p2-n2-sh 80.4 118.45 SOURCE3 1 0.0000 0.0000 p2-n2-ss 82.0 120.43 SOURCE3 1 0.0000 0.0000 p3-n2-p3 96.0 120.40 SOURCE0 1 p3-n2-s 80.1 120.86 SOURCE3 1 0.0000 0.0000 p4-n2-s 77.8 131.84 SOURCE0 1 p5-n2-p5 105.8 120.60 SOURCE0 1 p5-n2-s 85.3 119.89 SOURCE0 1 pe-n2-s 88.6 115.73 SOURCE0 1 pf-n2-s 88.6 115.73 SOURCE0 1 same as pe-n2-s s -n2-s 68.5 120.88 SOURCE0 1 s -n2-s4 69.2 113.00 SOURCE0 1 s -n2-s6 69.0 119.61 SOURCE0 1 s -n2-sh 63.6 122.05 SOURCE3 1 0.0000 0.0000 s -n2-ss 66.6 118.19 SOURCE3 1 0.0000 0.0000 s4-n2-s4 66.0 119.18 SOURCE0 1 s4-n2-s6 67.5 119.18 SOURCE0 1 s6-n2-s6 69.3 119.18 SOURCE0 1 sh-n2-sh 60.0 123.93 SOURCE0 1 sh-n2-ss 61.3 123.93 SOURCE0 1 ss-n2-ss 62.9 123.93 SOURCE0 1 br-n3-br 66.5 107.15 SOURCE3 1 0.0000 0.0000 br-n3-c3 62.7 106.93 SOURCE3 2 0.0000 0.0000 c -n3-c 63.1 127.17 SOURCE0 1 c1-n3-c1 64.1 123.34 SOURCE0 1 c1-n3-f 68.2 104.70 SOURCE2 1 0.0000 0.0000 c1-n3-hn 47.7 118.31 SOURCE0 1 c1-n3-o 70.0 116.63 SOURCE0 1 c2-n3-c2 66.2 124.68 SOURCE0 1 c2-n3-hn 49.1 119.38 SOURCE0 1 c3-n3-c3 64.0 110.90 SOURCE3 40 1.6285 2.3048 c3-n3-ca 16.9 116.39 SOURCE0 1 c3-n3-cl 58.1 107.23 SOURCE3 3 0.3463 0.3673 c3-n3-cy 61.2 120.16 SOURCE3 2 0.0000 0.0000 c3-n3-f 66.8 103.13 SOURCE3 2 0.0000 0.0000 c3-n3-hn 47.1 109.92 SOURCE3 120 1.5757 2.2590 c3-n3-i 57.0 108.48 SOURCE3 2 0.0000 0.0000 c3-n3-n 67.2 109.97 SOURCE3 2 0.0000 0.0000 c3-n3-n2 66.2 118.75 SOURCE2 2 2.6500 2.6500 c3-n3-n3 66.8 108.15 SOURCE3 15 1.0563 1.3999 c3-n3-n4 67.2 109.65 SOURCE3 3 0.1080 0.1146 c3-n3-nh 67.4 108.44 SOURCE3 1 0.0000 0.0000 c3-n3-no 66.0 111.27 SOURCE3 1 0.0000 0.0000 c3-n3-o 68.7 113.31 SOURCE3 5 8.7272 8.9081 c3-n3-oh 68.9 106.62 SOURCE3 4 0.1844 0.2167 c3-n3-os 68.2 105.73 SOURCE3 4 0.3563 0.3760 c3-n3-p3 75.8 121.93 SOURCE3 3 5.2806 5.6009 c3-n3-p5 78.7 119.35 SOURCE3 4 0.9279 0.9604 c3-n3-s 61.5 110.02 SOURCE3 1 0.0000 0.0000 c3-n3-s4 61.4 112.91 SOURCE3 3 0.8469 0.8983 c3-n3-s6 63.9 115.81 SOURCE3 3 0.5687 0.6032 c3-n3-sh 62.1 112.70 SOURCE3 1 0.0000 0.0000 c3-n3-ss 61.6 116.01 SOURCE3 3 1.1261 1.1944 cl-n3-cl 53.8 108.28 SOURCE3 1 0.0000 0.0000 cl-n3-hn 39.9 104.39 SOURCE3 2 0.0000 0.0000 cl-n3-n3 59.6 107.65 SOURCE3 1 0.0000 0.0000 cy-n3-cy 70.5 89.57 SOURCE3 2 0.2809 0.2809 cy-n3-hn 45.7 114.80 SOURCE3 2 0.0000 0.0000 f -n3-f 67.7 102.22 SOURCE2 4 0.6250 0.7562 f -n3-hn 50.8 99.80 SOURCE2 1 0.0000 0.0000 hn-n3-hn 41.3 107.13 SOURCE3 44 1.2683 1.9687 hn-n3-i 35.4 109.98 SOURCE3 2 0.0000 0.0000 hn-n3-n 51.0 106.57 SOURCE3 6 1.0152 1.0767 hn-n3-n2 51.4 115.94 SOURCE0 1 hn-n3-n3 50.2 103.98 SOURCE3 18 1.2193 1.8593 hn-n3-n4 50.9 106.40 SOURCE3 5 0.5735 0.5863 hn-n3-na 50.3 107.89 SOURCE0 1 hn-n3-nh 50.4 107.39 SOURCE3 11 1.2116 1.6294 hn-n3-no 50.3 104.78 SOURCE3 3 1.0489 1.1126 hn-n3-o 53.1 113.32 SOURCE3 3 4.1430 4.3945 hn-n3-oh 53.1 101.11 SOURCE3 4 0.9921 0.9921 hn-n3-os 51.7 100.92 SOURCE3 6 0.6490 0.7295 hn-n3-p2 54.2 120.26 SOURCE0 1 hn-n3-p3 52.9 116.89 SOURCE3 9 3.4043 3.8816 hn-n3-p4 55.0 113.05 SOURCE3 2 0.0000 0.0000 hn-n3-p5 56.0 113.68 SOURCE3 6 1.9887 2.1781 hn-n3-s 41.5 109.47 SOURCE0 1 hn-n3-s4 42.5 108.93 SOURCE3 7 1.5575 1.7819 hn-n3-s6 45.4 112.52 SOURCE3 9 3.3273 3.7049 hn-n3-sh 43.1 108.67 SOURCE3 3 2.3593 2.5025 hn-n3-ss 43.4 109.85 SOURCE3 5 1.8572 2.3215 i -n3-i 60.0 111.27 SOURCE3 1 0.0000 0.0000 n -n3-n 70.3 110.55 SOURCE3 1 0.0000 0.0000 n2-n3-n2 71.8 118.73 SOURCE0 1 n2-n3-o 74.1 114.91 SOURCE0 1 n3-n3-n3 69.6 105.71 SOURCE3 3 0.3357 0.3561 n4-n3-n4 69.0 113.48 SOURCE3 1 0.0000 0.0000 n4-n3-nh 70.9 107.14 SOURCE0 1 na-n3-na 69.2 112.00 SOURCE0 1 nh-n3-nh 70.8 107.15 SOURCE3 1 0.0000 0.0000 no-n3-no 67.0 115.26 SOURCE3 1 0.0000 0.0000 o -n3-o 71.9 126.14 SOURCE0 1 o -n3-p2 84.3 117.02 SOURCE0 1 o -n3-p4 83.4 116.65 SOURCE0 1 o -n3-s 62.0 119.81 SOURCE0 1 o -n3-s4 64.6 114.09 SOURCE0 1 o -n3-s6 68.8 113.80 SOURCE0 1 oh-n3-oh 72.8 107.18 SOURCE3 1 0.0000 0.0000 os-n3-os 70.8 106.52 SOURCE3 1 0.0000 0.0000 p2-n3-p2 97.5 130.13 SOURCE0 1 p3-n3-p3 98.6 118.74 SOURCE3 3 3.1825 3.3755 p4-n3-p4 101.5 116.35 SOURCE0 1 p5-n3-p5 102.2 119.42 SOURCE3 1 0.0000 0.0000 s -n3-s 56.5 131.36 SOURCE3 1 0.0000 0.0000 s4-n3-s4 60.1 120.02 SOURCE3 1 0.0000 0.0000 s4-n3-s6 62.0 120.95 SOURCE0 1 s6-n3-s6 63.3 126.13 SOURCE3 1 0.0000 0.0000 sh-n3-sh 61.2 118.63 SOURCE3 1 0.0000 0.0000 sh-n3-ss 61.3 119.67 SOURCE0 1 ss-n3-ss 61.6 119.57 SOURCE3 1 0.0000 0.0000 br-n4-br 65.1 114.82 SOURCE3 1 0.0000 0.0000 br-n4-hn 41.4 108.44 SOURCE3 7 0.5572 0.5630 c -n4-c 61.5 108.61 SOURCE3 1 0.0000 0.0000 c -n4-hn 44.7 110.86 SOURCE3 10 0.9869 1.0073 c1-n4-c1 65.5 113.87 SOURCE3 1 0.0000 0.0000 c1-n4-hn 48.6 110.19 SOURCE3 7 1.0735 1.0847 c2-n4-c2 63.0 112.58 SOURCE3 1 0.0000 0.0000 c2-n4-h4 11.3 112.46 SOURCE0 1 c2-n4-hn 46.4 111.36 SOURCE3 13 1.1254 1.2672 c3-n4-c3 62.8 110.64 SOURCE3 13 1.0808 1.3060 c3-n4-ca 63.0 112.41 SOURCE3 2 0.0000 0.0000 c3-n4-cl 57.9 108.04 SOURCE3 3 0.0000 0.0000 c3-n4-hn 46.2 110.11 SOURCE3 100 1.0473 1.3136 c3-n4-n3 66.7 108.72 SOURCE3 2 0.0000 0.0000 c3-n4-n4 63.7 114.07 SOURCE3 4 0.0000 0.0000 c3-n4-nh 64.8 111.73 SOURCE3 1 0.0000 0.0000 c3-n4-no 65.2 109.08 SOURCE3 1 0.0000 0.0000 c3-n4-o 67.3 111.66 SOURCE3 1 0.0000 0.0000 c3-n4-oh 65.9 113.73 SOURCE3 1 0.0000 0.0000 c3-n4-os 67.4 107.42 SOURCE3 3 3.3865 3.5920 c3-n4-p2 71.9 112.52 SOURCE3 1 0.0000 0.0000 c3-n4-p3 74.4 110.73 SOURCE3 3 1.9878 2.1084 c3-n4-p5 75.1 113.22 SOURCE3 3 0.3791 0.4021 c3-n4-s 59.2 113.55 SOURCE3 1 0.0000 0.0000 c3-n4-s4 57.2 108.23 SOURCE3 3 0.3955 0.4195 c3-n4-s6 57.7 111.56 SOURCE3 3 1.7773 1.8851 c3-n4-sh 59.1 115.81 SOURCE3 1 0.0000 0.0000 c3-n4-ss 59.7 113.68 SOURCE3 3 1.0752 1.1405 ca-n4-ca 63.2 114.48 SOURCE3 1 0.0000 0.0000 ca-n4-hn 47.5 108.52 SOURCE3 5 0.9354 1.1693 cl-n4-cl 52.7 114.91 SOURCE3 1 0.0000 0.0000 cl-n4-hn 39.5 108.87 SOURCE3 7 0.7640 0.7719 f -n4-f 70.5 109.05 SOURCE3 1 0.0000 0.0000 f -n4-hn 51.7 108.39 SOURCE3 4 0.0000 0.0000 hn-n4-hn 40.5 108.11 SOURCE3 208 1.1062 1.4126 hn-n4-i 36.4 108.72 SOURCE3 7 1.2587 1.2717 hn-n4-n 49.6 109.08 SOURCE3 13 1.3969 1.6047 hn-n4-n2 42.3 109.68 SOURCE3 19 0.4842 0.6266 hn-n4-n3 49.9 110.40 SOURCE3 11 0.6778 0.7307 hn-n4-n4 48.1 108.66 SOURCE3 18 1.2886 1.2967 hn-n4-na 49.4 109.38 SOURCE3 25 0.9072 1.0758 hn-n4-nh 48.4 109.92 SOURCE3 12 0.5359 0.7304 hn-n4-no 49.2 104.38 SOURCE3 2 0.0000 0.0000 hn-n4-o 52.1 109.26 SOURCE3 6 1.9991 2.1203 hn-n4-oh 51.1 108.09 SOURCE3 6 1.5771 1.6728 hn-n4-os 50.2 109.39 SOURCE3 10 1.1420 1.4403 hn-n4-p2 47.7 110.50 SOURCE3 25 1.0144 1.0664 hn-n4-p3 49.7 109.89 SOURCE3 10 2.2397 2.3870 hn-n4-p4 47.7 111.33 SOURCE3 3 0.0000 0.0000 hn-n4-p5 51.3 110.00 SOURCE3 10 0.8162 1.0282 hn-n4-py 47.4 117.89 SOURCE3 8 0.0000 0.0000 hn-n4-s 41.1 106.89 SOURCE3 6 1.0159 1.0775 hn-n4-s4 37.1 110.10 SOURCE3 6 0.7986 0.8471 hn-n4-s6 38.6 108.94 SOURCE3 10 0.5598 0.5715 hn-n4-sh 41.3 108.56 SOURCE3 6 0.8047 0.8535 hn-n4-ss 41.1 109.17 SOURCE3 10 0.6521 0.8455 i -n4-i 59.0 118.49 SOURCE3 1 0.0000 0.0000 n -n4-n 66.7 118.62 SOURCE3 1 0.0000 0.0000 n2-n4-n2 59.4 108.64 SOURCE3 1 0.0000 0.0000 n3-n4-n3 69.8 111.07 SOURCE3 1 0.0000 0.0000 n4-n4-n4 65.2 115.49 SOURCE3 1 0.0000 0.0000 na-n4-na 66.3 119.60 SOURCE3 1 0.0000 0.0000 nh-n4-nh 67.8 109.38 SOURCE3 1 0.0000 0.0000 o -n4-o 70.3 120.97 SOURCE3 1 0.0000 0.0000 oh-n4-oh 72.2 108.19 SOURCE3 1 0.0000 0.0000 os-n4-os 72.5 104.40 SOURCE3 1 0.0000 0.0000 p2-n4-p2 89.6 113.91 SOURCE3 2 0.0000 0.0000 p3-n4-p3 89.7 121.38 SOURCE3 1 0.0000 0.0000 p5-n4-p5 98.1 107.02 SOURCE3 1 0.0000 0.0000 py-n4-py 116.9 69.79 SOURCE3 2 0.0000 0.0000 s -n4-s 56.7 124.55 SOURCE3 1 0.0000 0.0000 s4-n4-s4 54.8 115.43 SOURCE0 1 s6-n4-s6 57.9 109.51 SOURCE3 1 0.0000 0.0000 sh-n4-sh 60.4 112.59 SOURCE3 1 0.0000 0.0000 ss-n4-ss 61.3 109.20 SOURCE3 1 0.0000 0.0000 br-na-br 60.6 123.00 SOURCE0 1 br-na-c2 63.6 100.48 SOURCE3 2 1.0536 1.0536 br-na-ca 57.1 124.81 SOURCE0 1 br-na-cc 57.2 124.62 SOURCE3 3 0.5042 0.5348 br-na-cd 57.2 124.62 SOURCE3 3 same as br-na-cc br-na-nc 59.9 119.42 SOURCE3 4 1.3872 1.6703 br-na-nd 59.9 119.42 SOURCE3 4 same as br-na-nc br-na-os 63.9 104.99 SOURCE3 1 0.0000 0.0000 br-na-p2 75.9 121.01 SOURCE0 1 br-na-pc 76.4 120.26 SOURCE3 3 2.0229 2.1456 br-na-pd 76.4 120.26 SOURCE3 3 same as br-na-pc br-na-ss 62.5 112.28 SOURCE3 1 0.0000 0.0000 c -na-c 64.7 126.40 SOURCE0 1 c -na-c2 64.3 125.09 SOURCE0 1 c -na-c3 64.7 117.60 SOURCE0 1 c -na-ca 65.3 125.20 SOURCE0 1 c -na-hn 48.8 118.00 SOURCE0 1 c -na-n 66.3 124.66 SOURCE0 1 c1-na-c1 67.2 117.20 SOURCE0 1 c1-na-c2 64.3 125.20 SOURCE0 1 c1-na-ca 66.5 120.57 SOURCE0 1 c1-na-cc 65.8 121.35 SOURCE3 6 0.6144 0.6517 c1-na-cd 65.8 121.35 SOURCE3 6 0.6144 0.6517 c1-na-nc 68.3 120.24 SOURCE3 4 1.3854 1.6849 c1-na-nd 68.3 120.24 SOURCE3 4 same as c1-na-nc c1-na-os 70.2 106.96 SOURCE3 2 0.0000 0.0000 c1-na-p2 76.5 122.25 SOURCE0 1 c1-na-pc 77.3 121.48 SOURCE3 3 2.0441 2.1681 c1-na-pd 77.3 121.48 SOURCE3 3 same as c1-na-pc c1-na-ss 61.9 118.30 SOURCE3 1 0.0000 0.0000 c2-na-c2 67.8 110.37 SOURCE3 6 0.4285 0.5121 c2-na-c3 64.2 117.20 SOURCE3 2 0.0000 0.0000 c2-na-ca 66.2 119.26 SOURCE3 2 5.6375 5.6375 c2-na-cc 64.0 125.75 SOURCE3 10 1.1039 1.5856 c2-na-cd 64.0 125.75 SOURCE3 10 1.1039 1.5856 c2-na-cl 58.8 101.01 SOURCE3 2 1.5799 1.5799 c2-na-f 68.6 103.11 SOURCE3 1 0.0000 0.0000 c2-na-hn 47.6 119.28 SOURCE3 14 6.5120 6.6027 c2-na-i 59.0 106.74 SOURCE3 1 0.0000 0.0000 c2-na-n 65.6 124.70 SOURCE0 1 c2-na-n2 65.0 125.00 SOURCE0 1 c2-na-n3 64.6 124.80 SOURCE0 1 c2-na-n4 65.2 121.32 SOURCE0 1 c2-na-na 65.1 124.60 SOURCE0 1 c2-na-nc 67.6 119.95 SOURCE3 4 1.8044 1.8457 c2-na-nd 67.6 119.95 SOURCE3 4 same as c2-na-nc c2-na-nh 65.0 124.98 SOURCE0 1 c2-na-no 64.3 124.20 SOURCE0 1 c2-na-o 68.2 125.90 SOURCE0 1 c2-na-oh 65.8 123.90 SOURCE0 1 c2-na-os 68.5 110.33 SOURCE3 4 2.7760 3.2172 c2-na-p2 76.2 122.14 SOURCE0 1 c2-na-p3 74.6 126.10 SOURCE0 1 c2-na-p4 81.6 125.00 SOURCE0 1 c2-na-p5 76.4 125.10 SOURCE0 1 c2-na-pc 77.0 121.56 SOURCE3 3 1.5323 1.6252 c2-na-pd 77.0 121.56 SOURCE3 3 same as c2-na-pc c2-na-s 58.9 125.80 SOURCE0 1 c2-na-s4 58.4 124.90 SOURCE0 1 c2-na-s6 60.2 124.40 SOURCE0 1 c2-na-sh 60.2 125.10 SOURCE0 1 c2-na-ss 62.3 115.53 SOURCE3 5 1.1554 1.4036 c3-na-c3 60.7 125.59 SOURCE3 1 0.0000 0.0000 c3-na-ca 63.1 124.36 SOURCE3 5 4.0243 4.2557 c3-na-cc 62.6 125.09 SOURCE3 18 1.1830 1.2138 c3-na-cd 62.6 125.09 SOURCE3 18 1.1830 1.2138 c3-na-n2 68.7 106.67 SOURCE3 2 0.0000 0.0000 c3-na-nc 65.7 120.46 SOURCE3 8 1.7737 2.1625 c3-na-nd 65.7 120.46 SOURCE3 8 1.7737 2.1625 c3-na-os 68.9 104.39 SOURCE3 3 1.1329 1.2017 c3-na-p2 75.0 123.12 SOURCE0 1 c3-na-pc 75.9 122.11 SOURCE3 3 2.6874 2.8504 c3-na-pd 75.9 122.11 SOURCE3 3 same as c3-na-pc c3-na-sh 63.4 110.28 SOURCE0 1 c3-na-ss 62.9 110.87 SOURCE3 3 0.7788 0.8260 ca-na-ca 67.1 119.80 SOURCE2 1 0.0000 0.0000 ca-na-cc 68.5 113.15 SOURCE3 18 9.7983 9.8644 ca-na-cd 68.5 113.15 SOURCE3 18 9.7983 9.8644 ca-na-cl 53.2 124.79 SOURCE0 1 ca-na-f 65.5 116.40 SOURCE0 1 ca-na-hn 48.2 122.77 SOURCE3 13 5.8799 7.1074 ca-na-i 55.2 121.62 SOURCE0 1 ca-na-n 67.3 122.00 SOURCE0 1 ca-na-n2 66.9 121.23 SOURCE0 1 ca-na-n4 66.4 120.19 SOURCE0 1 ca-na-na 66.3 123.76 SOURCE0 1 ca-na-nc 69.3 117.85 SOURCE3 6 3.3298 3.6536 ca-na-nd 69.3 117.85 SOURCE3 6 same as ca-na-nc ca-na-nh 67.7 118.59 SOURCE0 1 ca-na-o 70.9 120.68 SOURCE3 4 0.1702 0.1702 ca-na-oh 66.7 124.08 SOURCE0 1 ca-na-os 69.7 109.46 SOURCE3 1 0.0000 0.0000 ca-na-p2 75.5 125.85 SOURCE0 1 ca-na-p3 75.5 124.38 SOURCE0 1 ca-na-p4 82.4 124.97 SOURCE0 1 ca-na-p5 77.5 123.30 SOURCE0 1 ca-na-pc 77.3 122.13 SOURCE3 3 2.1112 2.2393 ca-na-pd 77.3 122.13 SOURCE3 3 same as ca-na-pc ca-na-py 72.6 140.88 SOURCE3 2 0.0000 0.0000 ca-na-s 59.3 125.64 SOURCE0 1 ca-na-s4 60.6 117.23 SOURCE0 1 ca-na-s6 61.6 120.69 SOURCE0 1 ca-na-sh 60.5 125.44 SOURCE0 1 ca-na-ss 62.4 116.60 SOURCE0 1 cc-na-cc 68.9 109.90 SOURCE3 109 1.2152 1.5547 cd-na-cd 68.9 109.90 SOURCE3 109 1.2152 1.5547 cc-na-cd 63.9 128.01 SOURCE3 1 0.0000 0.0000 cc-na-cl 53.1 124.61 SOURCE3 3 0.4910 0.5208 cd-na-cl 53.1 124.61 SOURCE3 3 same as cc-na-cl cc-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081 cd-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081 cc-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689 cd-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689 cc-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821 cd-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821 cc-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010 cd-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010 cc-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350 cd-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350 cc-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394 cd-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394 cc-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088 cd-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088 cc-na-nc 70.2 113.02 SOURCE3 38 1.6684 2.2867 cd-na-nd 70.2 113.02 SOURCE3 38 1.6684 2.2867 cc-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010 cd-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010 cc-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521 cd-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521 cc-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124 cd-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124 cc-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570 cd-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570 cc-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093 cd-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093 cc-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993 cd-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993 cc-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998 cd-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998 cc-na-p4 81.1 127.73 SOURCE3 7 3.1941 3.6077 cd-na-p4 81.1 127.73 SOURCE3 7 same as cc-na-p4 cc-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225 cd-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225 cc-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880 cd-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880 cc-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589 cd-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589 cc-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634 cd-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634 cc-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424 cd-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424 cc-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538 cd-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538 cl-na-cl 48.7 122.80 SOURCE0 1 cl-na-nc 55.7 119.36 SOURCE3 4 1.4294 1.7128 cl-na-nd 55.7 119.36 SOURCE3 4 same as cl-na-nc cl-na-os 58.6 106.58 SOURCE3 1 0.0000 0.0000 cl-na-p2 68.7 121.29 SOURCE0 1 cl-na-pc 69.2 120.51 SOURCE3 3 2.0728 2.1985 cl-na-pd 69.2 120.51 SOURCE3 3 same as cl-na-pc cl-na-ss 56.7 111.91 SOURCE3 1 0.0000 0.0000 f -na-f 62.2 120.20 SOURCE0 1 f -na-nc 66.6 118.05 SOURCE3 4 1.5336 1.7931 f -na-nd 66.6 118.05 SOURCE3 4 same as f -na-nc f -na-os 69.2 103.86 SOURCE3 1 0.0000 0.0000 f -na-p2 75.5 119.95 SOURCE0 1 f -na-pc 76.4 119.10 SOURCE3 3 2.2596 2.3967 f -na-pd 76.4 119.10 SOURCE3 3 same as f -na-pc f -na-ss 63.3 108.01 SOURCE3 1 0.0000 0.0000 hn-na-hn 39.8 116.80 SOURCE0 1 hn-na-nc 50.0 119.61 SOURCE3 16 1.4674 1.8079 hn-na-nd 50.0 119.61 SOURCE3 16 1.4674 1.8079 hn-na-os 51.4 101.41 SOURCE3 7 2.1205 3.0814 hn-na-p2 51.0 122.52 SOURCE0 1 hn-na-pc 51.8 121.48 SOURCE3 3 2.7676 2.9355 hn-na-pd 51.8 121.48 SOURCE3 3 same as hn-na-pc hn-na-ss 42.2 113.95 SOURCE3 1 0.0000 0.0000 i -na-i 58.3 124.20 SOURCE0 1 i -na-nc 56.9 120.03 SOURCE3 4 1.6724 2.0032 i -na-nd 56.9 120.03 SOURCE3 4 same as i -na-nc i -na-os 59.9 109.91 SOURCE3 1 0.0000 0.0000 i -na-p2 73.4 122.28 SOURCE0 1 i -na-pc 73.8 121.40 SOURCE3 3 2.3347 2.4763 i -na-pd 73.8 121.40 SOURCE3 3 same as i -na-pc i -na-ss 59.0 118.40 SOURCE3 1 0.0000 0.0000 n -na-n 67.8 123.80 SOURCE0 1 n -na-nc 69.6 119.85 SOURCE3 4 1.3529 1.6156 n -na-nd 69.6 119.85 SOURCE3 4 same as n -na-nc n -na-os 72.3 104.71 SOURCE3 1 0.0000 0.0000 n -na-p2 78.5 121.35 SOURCE0 1 n -na-pc 79.3 120.64 SOURCE3 3 1.9015 2.0168 n -na-pd 79.3 120.64 SOURCE3 3 same as n -na-pc n -na-ss 63.8 116.10 SOURCE3 1 0.0000 0.0000 n2-na-n2 68.6 116.71 SOURCE0 1 n2-na-nc 68.9 119.96 SOURCE3 4 3.7508 4.5041 n2-na-nd 68.9 119.96 SOURCE3 4 same as n2-na-nc n2-na-os 69.6 111.53 SOURCE3 1 0.0000 0.0000 n2-na-p2 77.1 124.88 SOURCE0 1 n2-na-pc 78.2 123.18 SOURCE3 3 4.5205 4.7947 n2-na-pd 78.2 123.18 SOURCE3 3 same as n2-na-pc n2-na-ss 61.4 124.64 SOURCE3 1 0.0000 0.0000 n3-na-n3 65.8 124.00 SOURCE0 1 n4-na-n4 68.6 111.70 SOURCE0 1 n4-na-nc 69.1 116.44 SOURCE3 4 3.4363 3.6604 n4-na-nd 69.1 116.44 SOURCE3 4 same as n4-na-nc n4-na-os 71.6 102.97 SOURCE3 1 0.0000 0.0000 n4-na-p2 77.0 123.56 SOURCE0 1 n4-na-pc 78.1 121.98 SOURCE3 3 4.2317 4.4884 n4-na-pd 78.1 121.98 SOURCE3 3 same as n4-na-pc na-na-na 66.8 123.60 SOURCE0 1 na-na-nc 69.1 119.64 SOURCE3 4 1.4391 1.6920 na-na-nd 69.1 119.64 SOURCE3 4 same as na-na-nc na-na-os 70.2 109.47 SOURCE3 1 0.0000 0.0000 na-na-p2 78.1 121.72 SOURCE0 1 na-na-pc 78.9 120.91 SOURCE3 3 2.1716 2.3033 na-na-pd 78.9 120.91 SOURCE3 3 same as na-na-pc na-na-ss 63.5 116.50 SOURCE3 1 0.0000 0.0000 nc-na-nc 71.2 117.08 SOURCE3 31 1.3370 1.8121 nd-na-nd 71.2 117.08 SOURCE3 31 1.3370 1.8121 nc-na-nh 68.8 120.55 SOURCE3 8 0.9372 1.1436 nd-na-nh 68.8 120.55 SOURCE3 8 same as nc-na-nh nc-na-no 68.2 119.15 SOURCE3 4 1.3563 1.6049 nd-na-no 68.2 119.15 SOURCE3 4 same as nc-na-no nc-na-o 72.0 122.79 SOURCE3 6 0.9658 1.3154 nd-na-o 72.0 122.79 SOURCE3 6 same as nc-na-o nc-na-oh 69.7 119.22 SOURCE3 4 1.4515 1.7201 nd-na-oh 69.7 119.22 SOURCE3 4 same as nc-na-oh nc-na-os 68.3 119.65 SOURCE3 4 1.2975 1.5019 nd-na-os 68.3 119.65 SOURCE3 4 same as nc-na-os nc-na-p2 79.2 119.99 SOURCE3 4 3.1175 3.6009 nd-na-p2 79.2 119.99 SOURCE3 4 same as nc-na-p2 nc-na-p3 78.7 120.07 SOURCE3 4 3.2166 3.7188 nd-na-p3 78.7 120.07 SOURCE3 4 same as nc-na-p3 nc-na-p4 86.2 119.77 SOURCE3 3 0.3532 0.3747 nd-na-p4 86.2 119.77 SOURCE3 3 same as nc-na-p4 nc-na-p5 80.8 118.95 SOURCE3 4 2.8603 3.1194 nd-na-p5 80.8 118.95 SOURCE3 4 same as nc-na-p5 nc-na-pc 80.3 118.66 SOURCE3 27 1.2284 1.5082 nd-na-pd 80.3 118.66 SOURCE3 27 same as nc-na-pc nc-na-s 61.6 122.26 SOURCE3 4 0.7754 0.9173 nd-na-s 61.6 122.26 SOURCE3 4 same as nc-na-s nc-na-s4 61.5 119.20 SOURCE3 4 1.9615 2.3841 nd-na-s4 61.5 119.20 SOURCE3 4 same as nc-na-s4 nc-na-s6 63.4 119.24 SOURCE3 4 1.8561 2.2262 nd-na-s6 63.4 119.24 SOURCE3 4 same as nc-na-s6 nc-na-sh 63.3 120.50 SOURCE3 4 1.2479 1.5016 nd-na-sh 63.3 120.50 SOURCE3 4 same as nc-na-sh nc-na-ss 62.9 120.50 SOURCE3 4 1.2895 1.5615 nd-na-ss 62.9 120.50 SOURCE3 4 same as nc-na-ss nh-na-nh 66.8 123.60 SOURCE0 1 nh-na-os 69.6 111.37 SOURCE3 1 0.0000 0.0000 nh-na-p2 78.3 120.86 SOURCE0 1 nh-na-pc 79.1 120.38 SOURCE3 6 1.2708 1.3513 nh-na-pd 79.1 120.38 SOURCE3 6 same as nh-na-pc nh-na-ss 64.7 112.35 SOURCE3 2 5.2951 5.2951 no-na-no 65.2 122.80 SOURCE0 1 no-na-os 70.3 106.55 SOURCE3 1 0.0000 0.0000 no-na-pc 78.6 120.11 SOURCE3 3 1.9631 2.0821 no-na-pd 78.6 120.11 SOURCE3 3 same as no-na-pc no-na-ss 63.5 114.95 SOURCE3 1 0.0000 0.0000 o -na-o 74.0 126.20 SOURCE0 1 o -na-os 70.8 118.39 SOURCE3 1 0.0000 0.0000 o -na-p2 79.5 122.80 SOURCE0 1 o -na-pc 80.4 122.34 SOURCE3 3 1.2169 1.2908 o -na-pd 80.4 122.34 SOURCE3 3 same as o -na-pc oh-na-oh 68.1 122.20 SOURCE0 1 oh-na-p2 78.9 120.76 SOURCE0 1 oh-na-pc 79.7 119.99 SOURCE3 3 2.0491 2.1734 oh-na-pd 79.7 119.99 SOURCE3 3 same as oh-na-pc oh-na-ss 64.9 113.04 SOURCE3 1 0.0000 0.0000 os-na-os 71.3 104.45 SOURCE3 2 0.0983 0.0983 os-na-p2 79.2 117.86 SOURCE3 1 0.0000 0.0000 os-na-p3 83.6 104.70 SOURCE3 1 0.0000 0.0000 os-na-p5 82.6 111.41 SOURCE3 1 0.0000 0.0000 os-na-pc 79.1 119.91 SOURCE3 3 1.7915 1.9002 os-na-pd 79.1 119.91 SOURCE3 3 same as os-na-pc os-na-s4 64.8 105.88 SOURCE3 2 0.0000 0.0000 os-na-s6 64.8 112.00 SOURCE3 2 0.0000 0.0000 os-na-ss 65.3 109.64 SOURCE3 3 3.9028 4.1395 p2-na-p2 96.6 120.91 SOURCE0 1 p2-na-p3 94.7 124.80 SOURCE0 1 p2-na-p5 96.3 123.99 SOURCE0 1 p2-na-pc 97.2 120.72 SOURCE3 3 0.2270 0.2407 p2-na-pd 97.2 120.72 SOURCE3 3 same as p2-na-pc p2-na-s 75.7 121.85 SOURCE0 1 p2-na-s4 74.9 122.47 SOURCE0 1 p2-na-s6 76.3 122.50 SOURCE0 1 p2-na-sh 76.7 121.75 SOURCE0 1 p2-na-ss 76.4 121.88 SOURCE0 1 p3-na-p3 93.7 126.60 SOURCE0 1 p3-na-pc 95.8 123.32 SOURCE3 3 3.9391 4.1781 p3-na-pd 95.8 123.32 SOURCE3 3 same as p3-na-pc p5-na-p5 97.1 124.60 SOURCE0 1 p5-na-pc 97.3 122.69 SOURCE3 3 3.4637 3.6738 p5-na-pd 97.3 122.69 SOURCE3 3 same as p5-na-pc p5-na-ss 78.2 118.52 SOURCE3 1 0.0000 0.0000 pc-na-pc 97.6 120.78 SOURCE3 27 1.2682 1.6457 pd-na-pd 97.6 120.78 SOURCE3 27 same as pc-na-pc pc-na-s 76.2 121.47 SOURCE3 3 1.0058 1.0668 pd-na-s 76.2 121.47 SOURCE3 3 same as pc-na-s pc-na-s4 75.5 121.51 SOURCE3 3 2.5684 2.7242 pd-na-s4 75.5 121.51 SOURCE3 3 same as pc-na-s4 pc-na-s6 77.0 121.55 SOURCE3 3 2.5517 2.7065 pd-na-s6 77.0 121.55 SOURCE3 3 same as pc-na-s6 pc-na-sh 77.3 121.08 SOURCE3 3 1.7859 1.8942 pd-na-sh 77.3 121.08 SOURCE3 3 same as pc-na-sh pc-na-ss 77.0 121.20 SOURCE3 3 1.8191 1.9295 pd-na-ss 77.0 121.20 SOURCE3 3 same as pc-na-ss py-na-py 122.7 78.25 SOURCE3 1 0.0000 0.0000 s -na-s 58.5 126.00 SOURCE0 1 s -na-ss 62.5 112.49 SOURCE3 1 0.0000 0.0000 s4-na-s4 58.1 124.20 SOURCE0 1 s4-na-s6 62.0 112.86 SOURCE0 1 s4-na-ss 62.2 111.92 SOURCE3 1 0.0000 0.0000 s6-na-s6 60.5 123.20 SOURCE0 1 s6-na-ss 61.4 119.10 SOURCE3 1 0.0000 0.0000 sh-na-sh 60.4 124.60 SOURCE0 1 sh-na-ss 61.6 118.79 SOURCE3 1 0.0000 0.0000 ss-na-ss 62.9 113.24 SOURCE3 2 6.6084 6.6084 sy-na-sy 60.5 123.20 SOURCE0 1 ca-nb-ca 68.6 115.86 SOURCE3 46 0.9817 1.1645 ca-nb-cp 68.0 117.04 SOURCE3 2 0.0000 0.0000 ca-nb-cq 68.0 117.04 SOURCE3 2 0.0000 0.0000 ca-nb-nb 69.4 118.89 SOURCE3 10 0.4394 0.6031 nb-nb-nb 70.4 121.04 SOURCE3 1 0.0000 0.0000 c -nc-ca 66.6 120.66 SOURCE0 1 c -nd-ca 66.6 120.66 SOURCE0 1 same as c -nc-ca c -nc-cd 67.0 119.25 SOURCE3 2 1.4095 1.4095 c -nd-cc 67.0 119.25 SOURCE3 2 same as c -nc-cd c3-nc-cd 67.6 109.51 SOURCE3 9 5.0602 5.4142 c3-nd-cc 67.6 109.51 SOURCE3 9 same as c3-nc-cd ca-nc-ca 70.7 109.95 SOURCE0 1 ca-nd-ca 70.7 109.95 SOURCE0 1 same as ca-nc-ca ca-nc-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835 ca-nd-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835 ca-nc-n 73.8 104.69 SOURCE0 1 ca-nd-n 73.8 104.69 SOURCE0 1 same as ca-nc-n ca-nc-na 74.1 104.16 SOURCE0 1 ca-nd-na 74.1 104.16 SOURCE0 1 same as ca-nc-na ca-nc-os 73.1 104.34 SOURCE3 1 0.0000 0.0000 ca-nd-os 73.1 104.34 SOURCE3 1 same as ca-nc-os ca-nc-ss 67.8 116.29 SOURCE0 1 ca-nd-ss 67.8 116.29 SOURCE0 1 same as ca-nc-ss cc-nc-cc 68.6 110.19 SOURCE3 1 0.0000 0.0000 cd-nd-cd 68.6 110.19 SOURCE3 1 same as cc-nc-cc cc-nc-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053 cc-nd-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053 cc-nc-na 73.4 102.97 SOURCE3 1 0.0000 0.0000 cd-nd-na 73.4 102.97 SOURCE3 1 same as cc-nc-na cc-nc-nd 72.5 107.94 SOURCE3 6 1.2473 1.4052 cd-nd-nc 72.5 107.94 SOURCE3 6 1.2473 1.4052 cd-nc-n 74.0 104.15 SOURCE3 4 1.8118 2.1512 cc-nd-n 74.0 104.15 SOURCE3 4 same as cd-nc-n cd-nc-na 74.2 103.73 SOURCE3 122 1.9430 2.3292 cc-nd-na 74.2 103.73 SOURCE3 122 1.9430 2.3292 cd-nc-nc 71.4 109.51 SOURCE3 15 3.8384 5.1636 cc-nd-nd 71.4 109.51 SOURCE3 15 3.8384 5.1636 cd-nc-os 72.2 106.99 SOURCE3 10 4.4186 4.6698 cc-nd-os 72.2 106.99 SOURCE3 10 4.4186 4.6698 cd-nc-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311 cc-nd-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311 na-nc-nd 76.0 105.47 SOURCE3 6 0.4926 0.6349 na-nd-nc 76.0 105.47 SOURCE3 6 0.4926 0.6349 nd-nc-os 74.4 107.22 SOURCE3 3 0.4201 0.4707 nc-nd-os 74.4 107.22 SOURCE3 3 same as nd-nc-os nc-nd-nd 73.2 111.15 SOURCE3 3 0.4213 0.4528 nc-nc-nd 73.2 111.15 SOURCE3 3 same as nc-nd-nd c -ne-c2 67.4 118.53 SOURCE3 3 3.0224 3.2058 c -nf-c2 67.4 118.53 SOURCE3 3 same as c -ne-c2 c1-ne-ca 62.9 137.74 SOURCE3 1 0.0000 0.0000 c1-nf-ca 62.9 137.74 SOURCE3 1 same as c1-ne-ca c1-ne-cg 64.4 140.00 SOURCE2 1 0.0000 0.0000 c1-nf-ch 64.4 140.00 SOURCE2 1 same as c1-ne-cg c2-ne-ca 66.7 118.67 SOURCE3 2 0.7082 0.7082 c2-nf-ca 66.7 118.67 SOURCE3 2 same as c2-ne-ca c2-ne-ce 67.3 118.17 SOURCE3 3 1.1667 1.2374 c2-nf-cf 67.3 118.17 SOURCE3 3 same as c2-ne-ce c2-ne-n2 74.6 113.31 SOURCE0 1 c2-nf-n2 74.6 113.31 SOURCE0 1 same as c2-ne-n2 c2-ne-ne 69.2 110.86 SOURCE3 7 3.2451 4.5874 c2-nf-nf 69.2 110.86 SOURCE3 7 same as c2-ne-ne c2-ne-p2 80.8 134.03 SOURCE0 1 c2-nf-p2 80.8 134.03 SOURCE0 1 same as c2-ne-p2 c2-ne-pe 79.2 120.52 SOURCE3 8 6.9715 8.1381 c2-nf-pf 79.2 120.52 SOURCE3 8 same as c2-ne-pe c2-ne-px 80.6 117.75 SOURCE3 5 0.8192 0.8581 c2-nf-px 80.6 117.75 SOURCE3 5 same as c2-ne-px c2-ne-py 80.1 117.04 SOURCE3 3 1.3574 1.4398 c2-nf-py 80.1 117.04 SOURCE3 3 same as c2-ne-py c2-ne-sx 61.0 111.98 SOURCE3 3 0.3856 0.4090 c2-nf-sx 61.0 111.98 SOURCE3 3 same as c2-ne-sx c2-ne-sy 62.9 114.81 SOURCE3 3 1.2186 1.2925 c2-nf-sy 62.9 114.81 SOURCE3 3 same as c2-ne-sy ca-ne-n2 70.0 113.11 SOURCE3 2 0.3839 0.3839 ca-nf-n2 70.0 113.11 SOURCE3 2 same as ca-ne-n2 ca-ne-nf 69.9 114.72 SOURCE3 2 0.0000 0.0000 ca-nf-ne 69.9 114.72 SOURCE3 2 0.0000 0.0000 ca-ne-o 71.1 113.96 SOURCE3 3 0.9256 1.1253 ca-nf-o 71.1 113.96 SOURCE3 3 same as ca-ne-o ca-ne-p2 83.1 118.09 SOURCE3 1 0.0000 0.0000 ca-nf-p2 83.1 118.09 SOURCE3 1 same as ca-ne-p2 ca-ne-s 65.8 120.11 SOURCE3 1 0.0000 0.0000 ca-nf-s 65.8 120.11 SOURCE3 1 same as ca-ne-s ce-ne-n2 71.2 111.19 SOURCE3 1 0.0000 0.0000 cf-nf-n2 71.2 111.19 SOURCE3 1 same as ce-ne-n2 ce-ne-o 72.3 112.16 SOURCE3 1 0.0000 0.0000 cf-nf-o 72.3 112.16 SOURCE3 1 same as ce-ne-o ce-ne-p2 83.8 117.02 SOURCE3 1 0.0000 0.0000 cf-nf-p2 83.8 117.02 SOURCE3 1 same as ce-ne-p2 ce-ne-s 67.1 116.28 SOURCE3 1 0.0000 0.0000 cf-nf-s 67.1 116.28 SOURCE3 1 same as ce-ne-s cg-ne-n1 70.6 120.20 SOURCE2 1 0.0000 0.0000 ch-nf-n1 70.6 120.20 SOURCE2 1 same as cg-ne-n1 cg-ne-n2 72.0 113.39 SOURCE3 1 0.0000 0.0000 ch-nf-n2 72.0 113.39 SOURCE3 1 same as cg-ne-n2 cg-ne-o 73.2 114.70 SOURCE2 1 0.0000 0.0000 ch-nf-o 73.2 114.70 SOURCE2 1 same as cg-ne-o cg-ne-p2 84.0 119.57 SOURCE3 1 0.0000 0.0000 ch-nf-p2 84.0 119.57 SOURCE3 1 same as cg-ne-p2 cg-ne-s 67.7 117.70 SOURCE3 1 0.0000 0.0000 ch-nf-s 67.7 117.70 SOURCE3 1 same as cg-ne-s n2-ne-n2 78.6 107.22 SOURCE0 1 n2-nf-n2 78.6 107.22 SOURCE0 1 same as n2-ne-n2 n2-ne-ne 70.9 110.72 SOURCE3 9 5.6539 6.1488 n2-nf-nf 70.9 110.72 SOURCE3 9 same as n2-ne-ne n2-ne-o 78.1 114.10 SOURCE3 1 0.0000 0.0000 n2-nf-o 78.1 114.10 SOURCE3 1 same as n2-ne-o n2-ne-p2 91.6 109.66 SOURCE0 1 n2-nf-p2 91.6 109.66 SOURCE0 1 same as n2-ne-p2 n2-ne-pe 84.2 112.15 SOURCE3 7 5.8874 6.5273 n2-nf-pf 84.2 112.15 SOURCE3 7 same as n2-ne-pe n2-ne-px 83.2 115.97 SOURCE3 3 1.8719 1.9854 n2-nf-px 83.2 115.97 SOURCE3 3 same as n2-ne-px n2-ne-py 82.9 114.60 SOURCE3 3 2.7587 2.9261 n2-nf-py 82.9 114.60 SOURCE3 3 same as n2-ne-py n2-ne-s 71.3 115.90 SOURCE3 1 0.0000 0.0000 n2-nf-s 71.3 115.90 SOURCE3 1 same as n2-ne-s n2-ne-sx 63.8 107.29 SOURCE3 1 0.0000 0.0000 n2-nf-sx 63.8 107.29 SOURCE3 1 same as n2-ne-sx n2-ne-sy 65.5 111.21 SOURCE3 1 0.0000 0.0000 n2-nf-sy 65.5 111.21 SOURCE3 1 same as n2-ne-sy ne-ne-o 72.3 110.45 SOURCE3 10 1.5341 1.8535 nf-nf-o 72.3 110.45 SOURCE3 10 same as ne-ne-o ne-ne-p2 85.3 114.39 SOURCE3 6 3.7554 4.0528 nf-nf-p2 85.3 114.39 SOURCE3 6 same as ne-ne-p2 ne-ne-s 67.6 115.95 SOURCE3 6 3.1034 3.4604 nf-nf-s 67.6 115.95 SOURCE3 6 same as ne-ne-s o -ne-o 76.9 124.09 SOURCE3 2 8.7534 8.7534 o -nf-o 76.9 124.09 SOURCE3 2 same as o -ne-o o -ne-pe 78.3 132.32 SOURCE3 11 22.7306 23.9559 o -nf-pf 78.3 132.32 SOURCE3 11 same as o -ne-pe o -ne-px 86.1 110.62 SOURCE3 1 0.0000 0.0000 o -nf-px 86.1 110.62 SOURCE3 1 same as o -ne-px o -ne-py 85.2 110.79 SOURCE3 4 1.6818 1.6818 o -nf-py 85.2 110.79 SOURCE3 4 same as o -ne-py o -ne-s 72.0 117.19 SOURCE3 2 0.0225 0.0225 o -nf-s 72.0 117.19 SOURCE3 2 same as o -ne-s o -ne-sx 63.8 108.92 SOURCE3 1 0.0000 0.0000 o -nf-sx 63.8 108.92 SOURCE3 1 same as o -ne-sx o -ne-sy 66.1 111.34 SOURCE3 1 0.0000 0.0000 o -nf-sy 66.1 111.34 SOURCE3 1 same as o -ne-sy p2-ne-pe 104.6 116.81 SOURCE3 1 0.0000 0.0000 p2-nf-pf 104.6 116.81 SOURCE3 1 same as p2-ne-pe p2-ne-px 100.1 128.35 SOURCE3 1 0.0000 0.0000 p2-nf-px 100.1 128.35 SOURCE3 1 same as p2-ne-px p2-ne-py 101.4 123.47 SOURCE3 1 0.0000 0.0000 p2-nf-py 101.4 123.47 SOURCE3 1 same as p2-ne-py p2-ne-sx 80.5 112.12 SOURCE3 1 0.0000 0.0000 p2-nf-sx 80.5 112.12 SOURCE3 1 same as p2-ne-sx p2-ne-sy 81.8 115.73 SOURCE3 1 0.0000 0.0000 p2-nf-sy 81.8 115.73 SOURCE3 1 same as p2-ne-sy pe-ne-s 83.5 115.73 SOURCE3 1 0.0000 0.0000 pf-nf-s 83.5 115.73 SOURCE3 1 same as pe-ne-s px-ne-s 78.5 131.84 SOURCE3 1 0.0000 0.0000 px-nf-s 78.5 131.84 SOURCE3 1 same as px-ne-s py-ne-s 83.1 116.18 SOURCE3 4 3.7135 3.7135 py-nf-s 83.1 116.18 SOURCE3 4 same as py-ne-s s -ne-s 68.6 120.87 SOURCE3 1 0.0000 0.0000 s -nf-s 68.6 120.87 SOURCE3 1 same as s -ne-s s -ne-sx 63.7 112.96 SOURCE3 1 0.0000 0.0000 s -nf-sx 63.7 112.96 SOURCE3 1 same as s -ne-sx s -ne-sy 63.9 119.63 SOURCE3 1 0.0000 0.0000 s -nf-sy 63.9 119.63 SOURCE3 1 same as s -ne-sy br-nh-br 67.1 106.27 SOURCE0 1 br-nh-ca 62.0 111.88 SOURCE3 1 0.0000 0.0000 br-nh-hn 42.1 101.56 SOURCE3 1 0.0000 0.0000 c -nh-c 67.0 119.57 SOURCE0 1 c -nh-ca 65.6 123.57 SOURCE0 1 c -nh-hn 49.5 115.73 SOURCE0 1 c -nh-n4 68.0 111.35 SOURCE0 1 c1-nh-c1 67.7 116.98 SOURCE3 1 0.0000 0.0000 c1-nh-ca 65.9 122.36 SOURCE3 3 1.1328 1.2016 c1-nh-hn 49.0 118.07 SOURCE3 1 0.0000 0.0000 c2-nh-c2 65.5 124.69 SOURCE3 1 0.0000 0.0000 c2-nh-c3 63.2 123.71 SOURCE3 8 2.9758 3.5348 c2-nh-ca 65.5 123.66 SOURCE3 3 0.9054 0.9603 c2-nh-hn 49.0 117.94 SOURCE3 63 3.2395 3.5550 c3-nh-c3 63.5 114.54 SOURCE3 4 4.3647 5.3186 c3-nh-ca 64.6 117.77 SOURCE3 8 1.6597 1.7521 c3-nh-cc 63.7 121.18 SOURCE3 1 0.0000 0.0000 c3-nh-cd 63.7 121.18 SOURCE3 1 same as c3-nh-cc c3-nh-hn 46.5 114.95 SOURCE3 19 1.8868 2.4787 c3-nh-n2 67.9 112.35 SOURCE3 9 3.0433 4.0058 c3-nh-p2 77.1 123.35 SOURCE3 1 0.0000 0.0000 ca-nh-ca 64.3 127.46 SOURCE3 2 0.0002 0.0002 ca-nh-cl 57.7 113.15 SOURCE3 1 0.0000 0.0000 ca-nh-f 67.9 106.09 SOURCE3 3 1.0050 1.0660 ca-nh-hn 49.6 113.79 SOURCE3 94 2.6056 3.1958 ca-nh-i 55.5 117.83 SOURCE3 1 0.0000 0.0000 ca-nh-n 68.8 112.95 SOURCE3 4 0.9096 1.0790 ca-nh-n2 68.1 120.05 SOURCE3 8 2.5677 2.6934 ca-nh-n3 68.2 114.21 SOURCE3 6 1.6106 2.2412 ca-nh-n4 68.6 108.94 SOURCE3 5 0.6400 0.6562 ca-nh-na 68.6 114.54 SOURCE3 8 0.6124 0.7807 ca-nh-nh 68.5 114.87 SOURCE3 6 2.0206 2.1432 ca-nh-no 67.3 113.92 SOURCE3 4 2.5876 2.9561 ca-nh-o 69.6 121.92 SOURCE3 2 3.9630 3.9630 ca-nh-oh 68.5 112.80 SOURCE3 1 0.0000 0.0000 ca-nh-os 69.3 110.17 SOURCE3 3 0.6080 0.6448 ca-nh-p2 78.0 125.27 SOURCE3 8 3.8796 5.1798 ca-nh-p3 76.1 125.70 SOURCE3 3 5.4491 5.7796 ca-nh-p4 77.4 124.01 SOURCE3 3 2.4334 2.5810 ca-nh-p5 78.2 125.61 SOURCE3 3 0.4984 0.5287 ca-nh-s 59.4 122.54 SOURCE3 3 2.5457 2.7001 ca-nh-s4 62.1 115.62 SOURCE3 3 0.3238 0.3434 ca-nh-s6 63.7 115.88 SOURCE3 3 0.6984 0.7407 ca-nh-sh 61.8 121.41 SOURCE3 1 0.0000 0.0000 ca-nh-ss 61.8 121.50 SOURCE3 3 2.4754 2.6255 ca-nh-sy 64.0 117.74 SOURCE3 1 0.0000 0.0000 cc-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137 cd-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137 ce-nh-hn 50.1 114.73 SOURCE3 1 0.0000 0.0000 cf-nh-hn 50.1 114.73 SOURCE3 1 same as ce-nh-hn ce-nh-o 68.2 129.43 SOURCE3 1 0.0000 0.0000 cf-nh-o 68.2 129.43 SOURCE3 1 same as ce-nh-o cl-nh-cl 54.4 106.60 SOURCE0 1 cl-nh-hn 40.1 104.14 SOURCE3 1 0.0000 0.0000 f -nh-f 66.9 101.70 SOURCE3 1 0.0000 0.0000 f -nh-hn 49.8 101.23 SOURCE3 1 0.0000 0.0000 hn-nh-hn 40.1 114.43 SOURCE3 56 3.1626 3.8013 hn-nh-i 36.5 107.57 SOURCE3 1 0.0000 0.0000 hn-nh-n 51.1 105.95 SOURCE3 4 0.4635 0.5421 hn-nh-n2 50.7 115.14 SOURCE3 21 2.5438 3.0032 hn-nh-n3 50.1 109.12 SOURCE3 5 2.1577 2.3680 hn-nh-n4 49.7 104.40 SOURCE3 3 0.4767 0.5056 hn-nh-na 50.9 107.91 SOURCE3 26 1.2007 1.5528 hn-nh-nh 50.9 108.08 SOURCE3 4 3.3278 3.3278 hn-nh-no 49.9 104.71 SOURCE3 2 1.4480 1.4480 hn-nh-o 53.0 116.45 SOURCE3 2 0.6063 0.6063 hn-nh-oh 51.1 103.15 SOURCE3 1 0.0000 0.0000 hn-nh-os 50.7 104.76 SOURCE3 3 0.4604 0.4883 hn-nh-p2 54.4 118.18 SOURCE3 21 3.2394 3.6927 hn-nh-p3 53.1 116.19 SOURCE3 3 2.8792 3.0539 hn-nh-p4 54.7 112.60 SOURCE3 3 0.7766 0.8237 hn-nh-p5 55.3 115.26 SOURCE3 3 0.8644 0.9168 hn-nh-s 40.8 114.37 SOURCE3 1 0.0000 0.0000 hn-nh-s4 43.1 107.48 SOURCE3 3 1.3162 1.3960 hn-nh-s6 44.8 106.95 SOURCE3 3 0.5772 0.6122 hn-nh-sh 43.3 112.25 SOURCE3 1 0.0000 0.0000 hn-nh-ss 43.0 113.89 SOURCE3 3 1.3228 1.4030 hn-nh-sy 45.2 109.10 SOURCE3 1 0.0000 0.0000 i -nh-i 59.8 115.82 SOURCE0 1 n -nh-o 71.8 115.63 SOURCE0 1 n2-nh-n2 70.8 117.50 SOURCE3 2 1.1907 1.1907 n2-nh-n3 69.6 115.54 SOURCE3 1 0.0000 0.0000 n2-nh-o 70.4 126.06 SOURCE3 1 0.0000 0.0000 n3-nh-n3 69.5 110.98 SOURCE3 1 0.0000 0.0000 n4-nh-n4 68.2 108.36 SOURCE3 1 0.0000 0.0000 na-nh-na 70.1 112.01 SOURCE3 1 0.0000 0.0000 nh-nh-nh 70.1 112.23 SOURCE3 1 0.0000 0.0000 no-nh-no 68.6 108.55 SOURCE3 1 0.0000 0.0000 o -nh-o 72.2 128.06 SOURCE0 1 oh-nh-oh 70.9 106.27 SOURCE0 1 os-nh-os 71.2 105.27 SOURCE0 1 p2-nh-p2 98.1 127.33 SOURCE3 2 2.7857 2.7857 p3-nh-p3 96.0 125.08 SOURCE0 1 p5-nh-p5 104.7 112.76 SOURCE0 1 s -nh-s 59.7 118.73 SOURCE3 1 0.0000 0.0000 s4-nh-s4 62.6 112.39 SOURCE0 1 s6-nh-s6 62.5 120.27 SOURCE0 1 sh-nh-sh 62.3 119.00 SOURCE0 1 ss-nh-ss 62.2 119.25 SOURCE0 1 br-no-o 58.5 113.19 SOURCE3 2 0.0000 0.0000 c -no-o 67.1 115.26 SOURCE0 1 c1-no-o 71.3 116.63 SOURCE3 6 0.0000 0.0000 c2-no-o 69.3 116.87 SOURCE3 8 0.4199 0.4200 c3-no-o 67.0 116.56 SOURCE3 6 0.3733 0.3959 ca-no-o 68.7 118.10 SOURCE3 10 0.8958 1.1524 cl-no-o 57.3 115.08 SOURCE3 2 0.0000 0.0000 hn-no-o 55.3 115.49 SOURCE3 2 0.0000 0.0000 i -no-o 54.6 116.31 SOURCE3 2 0.0000 0.0000 n -no-o 71.7 115.41 SOURCE3 8 0.3612 0.3748 n2-no-o 65.8 115.10 SOURCE2 2 2.4000 2.4000 n3-no-o 72.0 115.56 SOURCE3 6 0.6060 0.6427 n4-no-o 72.9 109.00 SOURCE3 2 0.0000 0.0000 na-no-o 72.2 115.49 SOURCE3 18 0.4677 0.5640 nh-no-o 71.6 115.71 SOURCE3 8 0.4808 0.4811 no-no-o 59.9 112.38 SOURCE3 4 0.0000 0.0000 o -no-o 76.4 127.55 SOURCE3 89 2.7577 3.8475 o -no-oh 74.1 114.70 SOURCE3 2 0.0000 0.0000 o -no-os 71.8 114.01 SOURCE3 8 0.9760 0.9778 o -no-p2 82.1 117.38 SOURCE3 20 0.6173 0.8083 o -no-p3 77.7 116.78 SOURCE3 6 0.4648 0.4929 o -no-p4 76.7 116.64 SOURCE3 6 0.0084 0.0089 o -no-p5 78.2 116.69 SOURCE3 8 0.4507 0.4507 o -no-s 64.0 119.81 SOURCE3 4 0.0042 0.0042 o -no-s4 57.1 114.49 SOURCE3 6 0.5349 0.5674 o -no-s6 57.8 114.39 SOURCE3 6 0.7836 0.8311 o -no-sh 62.9 116.10 SOURCE3 2 0.0000 0.0000 o -no-ss 62.3 115.58 SOURCE3 6 0.5525 0.5860 br-oh-ho 42.2 101.60 SOURCE3 1 0.0000 0.0000 c -oh-ho 51.2 107.37 SOURCE3 34 1.4300 1.6830 c1-oh-ho 50.2 108.76 SOURCE3 1 0.0000 0.0000 c2-oh-ho 49.9 108.98 SOURCE3 6 1.6080 2.2379 c3-oh-ho 47.1 108.16 SOURCE3 42 1.1979 1.3034 ca-oh-ho 48.9 109.47 SOURCE3 7 0.9655 1.0405 cc-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115 cd-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115 cl-oh-ho 40.5 102.40 SOURCE2 1 0.0000 0.0000 cx-oh-ho 49.6 106.17 SOURCE3 3 0.0608 0.0644 cy-oh-ho 47.7 106.88 SOURCE3 2 0.0000 0.0000 f -oh-ho 48.5 96.80 SOURCE2 1 0.0000 0.0000 ho-oh-ho 41.9 104.80 SOURCE2 1 0.0000 0.0000 ho-oh-i 35.7 107.98 SOURCE3 2 0.0000 0.0000 ho-oh-n 50.5 101.03 SOURCE3 6 1.1335 1.4086 ho-oh-n2 50.6 102.74 SOURCE3 9 1.5684 2.1286 ho-oh-n3 50.6 102.33 SOURCE3 5 0.9483 1.2591 ho-oh-n4 49.4 106.63 SOURCE3 3 0.2612 0.2770 ho-oh-na 50.2 103.71 SOURCE3 9 1.0282 1.2590 ho-oh-nh 49.3 101.78 SOURCE3 1 0.0000 0.0000 ho-oh-no 50.3 102.17 SOURCE3 1 0.0000 0.0000 ho-oh-o 47.3 100.87 SOURCE0 1 ho-oh-oh 49.3 98.72 SOURCE3 2 0.0000 0.0000 ho-oh-os 49.4 98.77 SOURCE3 3 0.6106 0.6830 ho-oh-p2 55.9 109.45 SOURCE3 8 2.2353 3.3491 ho-oh-p3 53.8 110.64 SOURCE3 3 0.4894 0.5191 ho-oh-p4 55.3 110.19 SOURCE3 4 0.2049 0.2372 ho-oh-p5 55.9 110.14 SOURCE3 92 2.0406 3.8033 ho-oh-py 56.2 110.73 SOURCE3 79 1.5384 1.7835 ho-oh-s 40.9 100.15 SOURCE3 2 0.0000 0.0000 ho-oh-s4 43.6 106.31 SOURCE3 3 1.2438 1.3192 ho-oh-s6 45.5 109.20 SOURCE3 13 0.1484 0.1856 ho-oh-sh 43.0 106.24 SOURCE3 2 0.0661 0.0661 ho-oh-ss 43.1 107.06 SOURCE3 4 0.9702 0.9967 ho-oh-sy 44.7 106.11 SOURCE3 4 0.9258 1.1482 br-os-br 65.1 110.63 SOURCE3 1 0.0000 0.0000 c -os-c 64.0 122.65 SOURCE3 5 3.3752 3.5418 c -os-c2 68.2 106.90 SOURCE2 1 0.0000 0.0000 c -os-c3 63.6 115.14 SOURCE3 17 1.5416 1.8967 c -os-ca 64.6 117.61 SOURCE3 2 2.1561 2.1561 c -os-cc 64.2 119.62 SOURCE3 5 5.2421 6.0675 c -os-cd 64.2 119.62 SOURCE3 5 5.2421 6.0675 c -os-cy 70.9 91.10 SOURCE3 2 0.0155 0.0155 c -os-oh 66.2 110.50 SOURCE3 1 0.0000 0.0000 c -os-sy 61.9 113.49 SOURCE3 1 0.0000 0.0000 c1-os-c1 67.0 115.02 SOURCE3 1 0.0000 0.0000 c1-os-c3 64.5 113.39 SOURCE3 1 0.0000 0.0000 c2-os-c2 66.0 113.14 SOURCE3 6 1.9475 2.1932 c2-os-c3 64.2 112.09 SOURCE3 7 3.0925 4.1809 c2-os-ca 65.4 113.59 SOURCE3 1 0.0000 0.0000 c2-os-n2 64.9 118.13 SOURCE3 1 0.0000 0.0000 c2-os-na 68.2 103.85 SOURCE3 4 0.6297 0.6297 c2-os-os 68.3 102.77 SOURCE3 1 0.0000 0.0000 c2-os-ss 63.1 108.13 SOURCE3 1 0.0000 0.0000 c3-os-c3 62.1 113.41 SOURCE3 50 2.5452 3.0289 c3-os-ca 62.4 117.60 SOURCE3 8 2.5372 2.9174 c3-os-cc 63.1 115.18 SOURCE3 8 3.4925 3.8476 c3-os-cd 63.1 115.18 SOURCE3 8 3.4925 3.8476 c3-os-cl 56.2 110.50 SOURCE2 1 0.0000 0.0000 c3-os-i 54.9 113.70 SOURCE3 1 0.0000 0.0000 c3-os-n 65.3 108.57 SOURCE3 4 0.5159 0.6121 c3-os-n2 65.9 108.12 SOURCE3 7 0.2643 0.3048 c3-os-n3 65.3 107.69 SOURCE3 3 0.3554 0.3770 c3-os-n4 64.9 110.50 SOURCE3 3 0.5116 0.5426 c3-os-na 64.5 109.91 SOURCE3 9 1.1472 1.8268 c3-os-nc 64.8 112.73 SOURCE3 2 1.0358 1.0358 c3-os-nd 64.8 112.73 SOURCE3 2 same as c3-os-nc c3-os-nh 65.4 107.26 SOURCE3 1 0.0000 0.0000 c3-os-no 63.3 111.47 SOURCE3 2 1.6956 1.6956 c3-os-o 65.6 103.00 SOURCE3 1 0.0000 0.0000 c3-os-oh 65.7 105.42 SOURCE3 2 0.8087 0.8087 c3-os-os 65.9 105.01 SOURCE3 7 0.5292 0.6328 c3-os-p2 80.2 115.47 SOURCE3 8 1.7016 2.6374 c3-os-p3 76.5 115.97 SOURCE3 3 0.3392 0.3597 c3-os-p4 77.6 117.48 SOURCE3 4 0.3849 0.3850 c3-os-p5 78.5 118.00 SOURCE3 31 1.0807 1.2882 c3-os-py 78.1 117.80 SOURCE3 16 0.9119 0.9654 c3-os-s 59.3 109.55 SOURCE3 1 0.0000 0.0000 c3-os-s4 61.3 111.50 SOURCE3 6 1.2743 1.4240 c3-os-s6 63.3 115.38 SOURCE3 2 2.2498 2.2498 c3-os-sh 61.7 112.82 SOURCE3 1 0.0000 0.0000 c3-os-ss 60.7 113.19 SOURCE3 3 0.2315 0.2455 ca-os-ca 63.6 118.96 SOURCE3 3 1.2676 1.4055 ca-os-cc 66.2 109.77 SOURCE3 6 3.8556 5.0326 ca-os-cd 66.2 109.77 SOURCE3 6 3.8556 5.0326 ca-os-n3 65.4 112.19 SOURCE3 1 0.0000 0.0000 ca-os-na 66.5 108.24 SOURCE3 1 0.0000 0.0000 ca-os-nc 66.1 113.68 SOURCE0 2 ca-os-nd 66.1 113.68 SOURCE0 2 cc-os-cc 66.5 109.17 SOURCE3 12 6.7381 7.2529 cd-os-cd 66.5 109.17 SOURCE3 12 6.7381 7.2529 cc-os-cd 62.7 122.99 SOURCE3 3 0.1438 0.1525 cc-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343 cd-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343 cc-os-nc 68.1 107.23 SOURCE3 6 2.1966 2.7507 cd-os-nd 68.1 107.23 SOURCE3 6 2.1966 2.7507 cc-os-os 66.3 108.47 SOURCE3 2 0.0000 0.0000 cd-os-os 66.3 108.47 SOURCE3 2 same as cc-os-os cc-os-ss 59.9 119.59 SOURCE3 1 0.0000 0.0000 cd-os-ss 59.9 119.59 SOURCE3 1 same as cc-os-ss cl-os-cl 52.3 110.76 SOURCE3 2 0.0000 0.0000 cx-os-cx 85.7 61.19 SOURCE3 2 0.0000 0.0000 cx-os-n 88.4 59.99 SOURCE3 1 0.0000 0.0000 cx-os-os 90.4 56.52 SOURCE3 2 0.0000 0.0000 cy-os-cy 67.4 93.40 SOURCE2 2 1.4000 1.4000 f -os-f 63.9 103.30 SOURCE2 1 0.0000 0.0000 f -os-os 63.9 109.50 SOURCE2 1 0.0000 0.0000 i -os-i 58.1 115.67 SOURCE3 1 0.0000 0.0000 n -os-n 67.2 108.31 SOURCE3 1 0.0000 0.0000 n2-os-n2 68.8 106.83 SOURCE3 1 0.0000 0.0000 n3-os-n3 67.8 104.88 SOURCE3 1 0.0000 0.0000 n4-os-n4 65.7 114.68 SOURCE3 1 0.0000 0.0000 na-os-na 66.1 109.59 SOURCE3 1 0.0000 0.0000 na-os-ss 64.7 104.34 SOURCE3 1 0.0000 0.0000 nc-os-nc 68.2 110.40 SOURCE2 1 0.0000 0.0000 nd-os-nd 68.2 110.40 SOURCE2 1 same as nc-os-nc nc-os-ss 63.4 110.97 SOURCE3 1 0.0000 0.0000 nd-os-ss 63.4 110.97 SOURCE3 1 same as nc-os-ss nh-os-nh 66.6 108.29 SOURCE3 1 0.0000 0.0000 no-os-no 64.0 111.86 SOURCE3 1 0.0000 0.0000 o -os-o 62.8 114.68 SOURCE3 1 0.0000 0.0000 p2-os-p2 103.6 120.02 SOURCE3 1 0.0000 0.0000 p2-os-p5 108.3 107.86 SOURCE3 1 0.0000 0.0000 p3-os-p3 96.2 121.22 SOURCE3 1 0.0000 0.0000 p3-os-py 105.1 105.58 SOURCE3 1 0.0000 0.0000 p5-os-p5 99.2 126.25 SOURCE3 1 0.0000 0.0000 s -os-s 57.0 118.08 SOURCE3 1 0.0000 0.0000 s4-os-s4 62.1 111.63 SOURCE3 1 0.0000 0.0000 s6-os-s6 64.8 119.07 SOURCE3 2 0.4318 0.4318 sh-os-sh 61.2 118.95 SOURCE3 1 0.0000 0.0000 ss-os-ss 60.8 115.64 SOURCE3 1 0.0000 0.0000 br-p2-br 40.7 108.60 SOURCE0 1 br-p2-c2 39.4 102.32 SOURCE3 2 0.0146 0.0146 br-p2-n2 40.4 103.33 SOURCE3 1 0.0000 0.0000 br-p2-o 39.4 110.87 SOURCE3 1 0.0000 0.0000 br-p2-p2 50.2 115.46 SOURCE3 4 6.8089 7.8622 br-p2-s 40.6 110.52 SOURCE3 1 0.0000 0.0000 c -p2-c 38.3 90.10 SOURCE0 1 c -p2-c2 38.9 97.30 SOURCE0 1 c1-p2-c1 39.2 99.04 SOURCE0 1 c1-p2-c2 39.8 101.29 SOURCE0 1 c1-p2-n2 41.4 101.79 SOURCE0 1 c1-p2-o 41.3 107.62 SOURCE0 1 c1-p2-p2 53.3 99.54 SOURCE0 1 c1-p2-s 41.0 105.90 SOURCE0 1 c2-p2-c2 40.4 104.50 SOURCE0 1 c2-p2-c3 38.6 101.90 SOURCE3 4 0.0911 0.1132 c2-p2-ca 38.8 101.95 SOURCE0 1 c2-p2-cl 35.6 102.72 SOURCE3 2 0.0000 0.0000 c2-p2-f 41.6 103.47 SOURCE3 2 0.0136 0.0136 c2-p2-hp 30.1 97.19 SOURCE3 3 0.0204 0.0216 c2-p2-i 33.9 101.94 SOURCE3 2 0.0368 0.0368 c2-p2-n 40.9 103.28 SOURCE3 4 2.8675 3.3113 c2-p2-n2 43.2 99.88 SOURCE0 1 c2-p2-n3 42.0 101.80 SOURCE0 1 c2-p2-n4 39.1 98.26 SOURCE3 6 0.1327 0.1522 c2-p2-na 40.5 103.99 SOURCE3 8 1.4375 1.6834 c2-p2-nh 41.2 105.17 SOURCE3 8 0.6846 0.8263 c2-p2-no 41.9 97.97 SOURCE3 3 0.3936 0.4175 c2-p2-o 41.5 115.16 SOURCE0 1 c2-p2-oh 42.5 102.89 SOURCE3 3 0.7723 0.8191 c2-p2-os 43.3 102.12 SOURCE3 4 0.7246 0.8783 c2-p2-p2 54.7 99.56 SOURCE0 1 c2-p2-p3 48.1 99.27 SOURCE3 4 1.1367 1.1590 c2-p2-p4 48.2 96.94 SOURCE0 1 c2-p2-p5 48.0 97.61 SOURCE0 1 c2-p2-s 42.2 105.53 SOURCE0 1 c2-p2-s4 38.3 95.15 SOURCE0 1 c2-p2-s6 38.3 95.51 SOURCE0 1 c2-p2-sh 40.2 101.49 SOURCE3 3 0.0053 0.0057 c2-p2-ss 40.2 101.81 SOURCE3 4 0.5882 0.5883 c3-p2-c3 37.4 99.30 SOURCE0 1 c3-p2-n2 40.3 100.82 SOURCE3 1 0.0000 0.0000 c3-p2-o 40.1 106.72 SOURCE3 1 0.0000 0.0000 c3-p2-os 40.7 101.34 SOURCE3 1 0.0000 0.0000 c3-p2-p2 51.8 100.48 SOURCE3 1 0.0000 0.0000 c3-p2-s 40.0 105.68 SOURCE3 1 0.0000 0.0000 ca-p2-ca 37.6 99.70 SOURCE0 1 ca-p2-n 41.7 89.97 SOURCE0 1 ca-p2-n2 40.5 100.82 SOURCE0 1 ca-p2-na 41.7 89.21 SOURCE0 1 ca-p2-o 40.3 106.88 SOURCE0 1 ca-p2-s 39.8 107.93 SOURCE0 1 ce-p2-o 40.6 107.44 SOURCE0 1 cf-p2-o 40.6 107.44 SOURCE0 1 same as ce-p2-o ce-p2-s 40.6 105.54 SOURCE0 1 cf-p2-s 40.6 105.54 SOURCE0 1 same as ce-p2-s cl-p2-cl 32.0 108.70 SOURCE0 1 cl-p2-n2 36.7 103.38 SOURCE3 1 0.0000 0.0000 cl-p2-o 36.0 110.57 SOURCE3 1 0.0000 0.0000 cl-p2-p2 47.8 103.11 SOURCE3 1 0.0000 0.0000 cl-p2-s 36.6 110.11 SOURCE3 1 0.0000 0.0000 f -p2-f 42.2 107.10 SOURCE0 1 f -p2-n2 43.6 103.57 SOURCE3 1 0.0000 0.0000 f -p2-o 43.8 110.61 SOURCE3 1 0.0000 0.0000 f -p2-p2 54.5 103.48 SOURCE3 1 0.0000 0.0000 f -p2-s 41.2 114.71 SOURCE3 2 5.2794 5.2794 hp-p2-hp 22.8 98.76 SOURCE0 1 hp-p2-n1 31.1 95.18 SOURCE3 2 1.5708 1.5708 hp-p2-n2 32.1 95.54 SOURCE3 19 3.3767 4.7352 hp-p2-ne 31.9 100.10 SOURCE3 14 5.3381 6.1290 hp-p2-nf 31.9 100.10 SOURCE3 14 same as hp-p2-ne hp-p2-o 32.0 105.58 SOURCE3 1 0.0000 0.0000 hp-p2-p2 38.2 101.88 SOURCE3 27 12.2440 12.9535 hp-p2-p4 32.7 94.51 SOURCE3 1 0.0000 0.0000 hp-p2-p5 33.7 89.07 SOURCE3 1 0.0000 0.0000 hp-p2-pe 37.6 97.25 SOURCE3 16 7.5144 8.8916 hp-p2-pf 37.6 97.25 SOURCE3 16 same as hp-p2-pe hp-p2-s 30.3 102.52 SOURCE3 1 0.0000 0.0000 hp-p2-s4 26.3 89.99 SOURCE3 1 0.0000 0.0000 hp-p2-s6 26.7 88.13 SOURCE3 1 0.0000 0.0000 i -p2-i 35.8 104.16 SOURCE0 1 i -p2-n2 34.6 101.77 SOURCE3 1 0.0000 0.0000 i -p2-o 33.3 109.51 SOURCE3 1 0.0000 0.0000 i -p2-p2 46.2 102.63 SOURCE3 1 0.0000 0.0000 i -p2-s 35.2 110.60 SOURCE3 1 0.0000 0.0000 n -p2-n2 43.6 98.85 SOURCE3 1 0.0000 0.0000 n -p2-o 43.5 105.08 SOURCE3 1 0.0000 0.0000 n -p2-p2 54.5 102.12 SOURCE3 1 0.0000 0.0000 n -p2-s 41.2 112.34 SOURCE3 1 0.0000 0.0000 n2-p2-n2 45.6 98.00 SOURCE0 1 n2-p2-n3 44.1 100.42 SOURCE0 1 n2-p2-n4 41.5 93.42 SOURCE3 1 0.0000 0.0000 n2-p2-na 42.6 102.03 SOURCE3 1 0.0000 0.0000 n2-p2-nh 43.7 101.87 SOURCE3 2 0.8491 0.8491 n2-p2-no 43.6 98.12 SOURCE3 1 0.0000 0.0000 n2-p2-o 43.5 115.34 SOURCE0 1 n2-p2-oh 43.0 109.72 SOURCE3 1 0.0000 0.0000 n2-p2-os 45.4 102.29 SOURCE3 1 0.0000 0.0000 n2-p2-p3 49.6 99.51 SOURCE3 1 0.0000 0.0000 n2-p2-p4 48.5 101.73 SOURCE0 1 n2-p2-p5 50.5 93.68 SOURCE0 1 n2-p2-s 42.5 112.94 SOURCE0 1 n2-p2-s4 38.9 97.83 SOURCE0 1 n2-p2-s6 39.0 98.14 SOURCE0 1 n2-p2-sh 41.8 100.82 SOURCE3 1 0.0000 0.0000 n2-p2-ss 41.6 101.76 SOURCE3 1 0.0000 0.0000 n3-p2-n3 42.1 106.30 SOURCE0 1 n3-p2-o 44.2 106.83 SOURCE0 1 n3-p2-p2 55.8 100.58 SOURCE0 1 n3-p2-s 43.2 105.75 SOURCE0 1 n4-p2-n4 39.6 88.80 SOURCE0 1 n4-p2-o 40.7 101.36 SOURCE3 1 0.0000 0.0000 n4-p2-p2 52.7 96.53 SOURCE3 1 0.0000 0.0000 n4-p2-s 40.1 104.98 SOURCE3 1 0.0000 0.0000 na-p2-na 40.2 106.10 SOURCE0 1 na-p2-o 42.7 107.46 SOURCE3 1 0.0000 0.0000 na-p2-s 41.8 108.15 SOURCE3 1 0.0000 0.0000 ne-p2-o 45.7 107.71 SOURCE0 1 nf-p2-o 45.7 107.71 SOURCE0 1 same as ne-p2-o ne-p2-s 44.3 105.50 SOURCE0 1 nf-p2-s 44.3 105.50 SOURCE0 1 same as ne-p2-s nh-p2-nh 42.3 104.00 SOURCE0 1 nh-p2-o 43.7 108.11 SOURCE3 2 0.6773 0.6773 nh-p2-p2 53.8 107.73 SOURCE3 3 2.7661 3.1678 nh-p2-s 42.3 109.62 SOURCE3 2 1.7725 1.7725 no-p2-no 42.1 98.20 SOURCE0 1 no-p2-o 43.4 104.87 SOURCE3 1 0.0000 0.0000 no-p2-p2 52.7 108.57 SOURCE3 3 7.7424 8.2121 no-p2-s 41.8 109.06 SOURCE3 2 5.4074 5.4074 o -p2-o 44.4 119.96 SOURCE0 1 o -p2-oh 44.3 110.46 SOURCE3 1 0.0000 0.0000 o -p2-os 45.6 108.81 SOURCE3 1 0.0000 0.0000 o -p2-p2 54.6 114.23 SOURCE0 1 o -p2-p3 48.5 106.69 SOURCE3 1 0.0000 0.0000 o -p2-p4 48.4 104.37 SOURCE0 1 o -p2-p5 48.4 104.49 SOURCE0 1 o -p2-pe 46.7 145.96 SOURCE0 1 o -p2-pf 46.7 145.96 SOURCE0 1 same as o -p2-pe o -p2-s 42.8 117.42 SOURCE0 1 o -p2-s4 37.7 106.59 SOURCE0 1 o -p2-s6 38.1 105.04 SOURCE0 1 o -p2-sh 40.8 109.60 SOURCE3 1 0.0000 0.0000 o -p2-ss 40.9 109.60 SOURCE3 1 0.0000 0.0000 oh-p2-oh 45.0 100.10 SOURCE0 1 oh-p2-p2 54.7 107.82 SOURCE3 2 2.6708 2.6708 oh-p2-s 43.1 109.75 SOURCE3 1 0.0000 0.0000 os-p2-os 47.0 98.30 SOURCE0 1 os-p2-p2 57.1 101.46 SOURCE3 1 0.0000 0.0000 os-p2-s 43.9 108.47 SOURCE3 3 1.6089 1.7065 p2-p2-n2 57.6 97.40 SOURCE0 1 p2-p2-p3 64.1 101.73 SOURCE3 1 0.0000 0.0000 p2-p2-p4 63.4 101.98 SOURCE0 1 p2-p2-p5 64.2 99.33 SOURCE0 1 p2-p2-s 54.5 111.28 SOURCE0 1 p2-p2-s4 51.5 95.73 SOURCE0 1 p2-p2-s6 51.6 95.95 SOURCE0 1 p2-p2-sh 50.8 113.94 SOURCE3 3 8.0148 8.5009 p3-p2-p3 59.9 101.00 SOURCE0 1 p3-p2-s 48.1 113.28 SOURCE3 2 6.7035 6.7035 p4-p2-s 49.7 103.89 SOURCE0 1 p5-p2-p5 62.8 89.40 SOURCE0 1 p5-p2-s 50.4 101.21 SOURCE0 1 pe-p2-s 54.5 106.35 SOURCE0 1 pf-p2-s 54.5 106.35 SOURCE0 1 same as pe-p2-s s -p2-s 44.2 106.60 SOURCE0 1 s -p2-s4 38.9 105.29 SOURCE0 1 s -p2-s6 38.7 106.93 SOURCE0 1 s -p2-sh 40.8 110.73 SOURCE3 2 0.0232 0.0232 s -p2-ss 40.3 114.14 SOURCE3 4 5.9162 5.9223 s4-p2-s4 40.0 85.30 SOURCE0 1 s6-p2-s6 37.4 98.20 SOURCE0 1 sh-p2-sh 41.3 98.50 SOURCE0 1 ss-p2-ss 41.6 97.90 SOURCE0 1 br-p3-br 41.3 103.54 SOURCE3 1 0.0000 0.0000 br-p3-hp 26.9 96.36 SOURCE3 4 0.6701 0.6701 c -p3-c 36.5 100.90 SOURCE3 1 0.0000 0.0000 c -p3-c3 37.6 97.06 SOURCE3 3 1.0833 1.1490 c -p3-hp 27.1 96.55 SOURCE3 6 0.4924 0.5223 c -p3-os 43.9 81.32 SOURCE3 1 0.0000 0.0000 c1-p3-c1 38.5 100.50 SOURCE3 1 0.0000 0.0000 c1-p3-f 40.7 96.90 SOURCE2 1 0.0000 0.0000 c1-p3-hp 28.1 97.67 SOURCE3 2 0.0000 0.0000 c2-p3-c2 37.3 101.77 SOURCE3 3 0.0000 0.0000 c2-p3-hp 27.6 97.85 SOURCE3 4 0.0000 0.0000 c3-p3-c3 37.5 99.66 SOURCE3 40 0.8383 0.9854 c3-p3-ca 37.3 101.94 SOURCE3 2 0.0000 0.0000 c3-p3-cl 35.7 99.89 SOURCE3 1 0.0000 0.0000 c3-p3-f 39.7 97.80 SOURCE2 1 0.0000 0.0000 c3-p3-hp 27.5 97.66 SOURCE3 9 0.2559 0.4096 c3-p3-n 38.8 101.77 SOURCE3 12 2.2839 2.4449 c3-p3-n2 39.9 96.55 SOURCE3 2 0.0000 0.0000 c3-p3-n3 39.3 101.18 SOURCE3 10 1.7890 2.2338 c3-p3-n4 38.6 96.94 SOURCE3 6 0.4540 0.4815 c3-p3-na 39.2 100.17 SOURCE3 4 0.0554 0.0554 c3-p3-nh 38.6 104.50 SOURCE3 2 0.0000 0.0000 c3-p3-no 39.0 96.98 SOURCE3 2 0.0000 0.0000 c3-p3-o 39.3 111.67 SOURCE3 28 3.9148 5.3387 c3-p3-oh 40.6 98.21 SOURCE3 2 0.0000 0.0000 c3-p3-os 40.2 99.53 SOURCE3 3 1.6667 1.7678 c3-p3-p3 45.8 100.31 SOURCE3 18 2.0337 2.1836 c3-p3-p5 45.6 100.90 SOURCE3 10 2.6003 2.7070 c3-p3-s4 37.9 98.88 SOURCE3 8 5.3873 6.2235 c3-p3-s6 37.6 101.18 SOURCE3 12 5.5239 6.4536 c3-p3-sh 37.4 98.71 SOURCE3 2 0.0000 0.0000 c3-p3-ss 37.4 99.37 SOURCE3 2 0.0000 0.0000 ca-p3-ca 37.9 99.86 SOURCE3 1 0.0000 0.0000 ca-p3-hp 27.7 97.50 SOURCE3 2 0.0000 0.0000 cl-p3-cl 33.9 102.82 SOURCE3 1 0.0000 0.0000 cl-p3-f 37.0 99.20 SOURCE2 1 0.0000 0.0000 cl-p3-hp 25.7 96.30 SOURCE3 3 0.5848 0.6203 cx-p3-hp 27.5 95.20 SOURCE2 1 0.0000 0.0000 f -p3-f 43.1 97.40 SOURCE2 8 1.3750 1.6636 f -p3-hp 30.6 96.41 SOURCE3 2 0.0000 0.0000 f -p3-n3 41.9 100.60 SOURCE2 1 0.0000 0.0000 f -p3-os 42.4 102.20 SOURCE2 1 0.0000 0.0000 f -p3-p3 47.1 97.20 SOURCE2 1 0.0000 0.0000 hp-p3-hp 22.0 95.52 SOURCE3 44 1.2944 2.4200 hp-p3-i 23.4 96.19 SOURCE3 4 0.6454 0.6454 hp-p3-n 29.5 95.15 SOURCE3 2 0.0000 0.0000 hp-p3-n2 29.1 98.28 SOURCE3 10 1.6390 1.8860 hp-p3-n3 30.1 94.46 SOURCE3 2 0.0000 0.0000 hp-p3-n4 28.3 93.21 SOURCE3 2 0.0000 0.0000 hp-p3-na 29.2 97.27 SOURCE3 12 0.7938 0.9318 hp-p3-nh 30.2 94.10 SOURCE3 2 0.0000 0.0000 hp-p3-no 28.8 93.06 SOURCE3 2 0.0000 0.0000 hp-p3-o 32.0 101.02 SOURCE3 2 0.0000 0.0000 hp-p3-oh 30.7 95.95 SOURCE3 2 0.0000 0.0000 hp-p3-os 30.4 97.35 SOURCE3 6 2.6706 2.8326 hp-p3-p2 32.4 99.11 SOURCE3 16 2.7761 4.3022 hp-p3-p3 32.1 95.52 SOURCE3 4 0.0844 0.0844 hp-p3-p4 32.0 95.95 SOURCE3 6 0.0461 0.0489 hp-p3-p5 32.1 95.54 SOURCE3 2 0.0000 0.0000 hp-p3-s4 26.9 95.49 SOURCE3 2 0.0000 0.0000 hp-p3-s6 27.4 92.95 SOURCE3 2 0.0000 0.0000 hp-p3-sh 26.5 94.21 SOURCE3 2 0.0000 0.0000 hp-p3-ss 26.6 94.61 SOURCE3 2 0.0000 0.0000 i -p3-i 36.6 105.25 SOURCE3 1 0.0000 0.0000 n -p3-n 40.0 104.58 SOURCE0 1 n -p3-o 42.8 104.99 SOURCE3 4 0.0000 0.0000 n2-p3-n2 40.4 103.46 SOURCE3 1 0.0000 0.0000 n3-p3-n3 39.3 113.80 SOURCE3 1 0.0000 0.0000 n3-p3-o 43.0 107.10 SOURCE3 4 0.0000 0.0000 n3-p3-oh 43.1 98.36 SOURCE0 1 n4-p3-n4 38.5 100.53 SOURCE3 1 0.0000 0.0000 na-p3-na 39.9 106.22 SOURCE0 1 nh-p3-nh 40.1 109.11 SOURCE3 1 0.0000 0.0000 no-p3-no 39.6 98.33 SOURCE3 1 0.0000 0.0000 o -p3-o 43.8 122.18 SOURCE3 2 7.8556 7.8556 o -p3-p3 45.1 116.74 SOURCE3 14 0.5266 0.7525 o -p3-p5 47.0 107.62 SOURCE3 4 0.0000 0.0000 o -p3-s4 38.6 110.70 SOURCE3 4 0.7259 0.7259 o -p3-s6 39.5 106.66 SOURCE3 6 3.2072 3.4017 oh-p3-oh 42.8 104.48 SOURCE3 1 0.0000 0.0000 os-p3-os 42.1 106.65 SOURCE3 1 0.0000 0.0000 p2-p3-p2 59.1 103.58 SOURCE3 1 0.0000 0.0000 p3-p3-p3 57.0 105.31 SOURCE3 4 3.1059 3.5864 p4-p3-p4 58.7 99.09 SOURCE0 1 p5-p3-p5 58.8 99.10 SOURCE3 1 0.0000 0.0000 s -p3-s 34.1 131.32 SOURCE0 1 s4-p3-s4 39.1 98.26 SOURCE3 1 0.0000 0.0000 s6-p3-s6 39.4 97.78 SOURCE3 1 0.0000 0.0000 sh-p3-sh 36.6 107.58 SOURCE3 1 0.0000 0.0000 ss-p3-ss 36.5 109.24 SOURCE3 1 0.0000 0.0000 br-p4-br 41.1 110.41 SOURCE0 1 br-p4-o 37.8 124.80 SOURCE0 1 c2-p4-c2 37.1 104.21 SOURCE0 1 c2-p4-hp 27.7 99.50 SOURCE3 2 0.0000 0.0000 c2-p4-o 39.4 113.59 SOURCE0 1 c3-p4-c3 37.2 102.55 SOURCE3 4 0.0192 0.0192 c3-p4-n 39.0 103.26 SOURCE3 1 0.0000 0.0000 c3-p4-n2 39.1 103.17 SOURCE0 1 c3-p4-n3 39.5 102.37 SOURCE3 1 0.0000 0.0000 c3-p4-n4 37.5 99.57 SOURCE3 1 0.0000 0.0000 c3-p4-na 37.9 117.67 SOURCE3 5 18.6523 19.0404 c3-p4-nh 39.3 102.79 SOURCE3 1 0.0000 0.0000 c3-p4-no 38.2 99.80 SOURCE3 3 0.2028 0.2151 c3-p4-o 38.8 116.44 SOURCE3 25 1.6284 2.6494 c3-p4-oh 41.0 98.56 SOURCE3 2 0.4558 0.4558 c3-p4-os 41.2 98.01 SOURCE3 2 0.0931 0.0931 c3-p4-p2 44.4 109.27 SOURCE0 1 c3-p4-p3 45.1 103.53 SOURCE3 1 0.0000 0.0000 c3-p4-p4 48.1 102.12 SOURCE0 1 c3-p4-p5 44.6 104.15 SOURCE0 1 c3-p4-sh 37.4 100.17 SOURCE3 2 0.0815 0.0815 c3-p4-ss 37.4 101.19 SOURCE0 1 ca-p4-ca 36.8 107.77 SOURCE0 1 ca-p4-o 40.0 111.64 SOURCE0 1 cl-p4-cl 33.8 103.51 SOURCE3 1 0.0000 0.0000 cl-p4-o 36.0 116.53 SOURCE3 2 0.0000 0.0000 hp-p4-hp 22.6 99.21 SOURCE3 4 5.1252 6.4572 hp-p4-o 31.4 109.35 SOURCE3 6 9.0789 10.8284 hp-p4-p3 31.4 98.96 SOURCE3 4 0.0000 0.0000 hp-p4-s 24.3 110.24 SOURCE3 4 4.1081 4.1081 i -p4-i 38.5 113.22 SOURCE3 2 6.7916 6.7916 i -p4-o 37.7 110.22 SOURCE3 4 9.7726 9.7726 n -p4-o 41.0 117.99 SOURCE3 1 0.0000 0.0000 n2-p4-n2 41.5 102.54 SOURCE0 1 n2-p4-o 40.8 120.28 SOURCE0 1 n3-p4-o 42.5 113.27 SOURCE3 1 0.0000 0.0000 n4-p4-o 39.6 107.61 SOURCE3 1 0.0000 0.0000 na-p4-o 45.2 110.60 SOURCE3 5 1.1626 1.3133 nh-p4-nh 43.5 95.30 SOURCE3 1 0.0000 0.0000 nh-p4-o 41.9 115.86 SOURCE3 3 3.0841 3.2712 no-p4-o 39.4 114.69 SOURCE3 3 0.1008 0.1070 o -p4-o 45.1 117.22 SOURCE3 6 2.7792 2.7792 o -p4-oh 42.9 117.39 SOURCE3 4 0.9528 1.0083 o -p4-os 43.1 116.67 SOURCE3 4 0.6527 0.6923 o -p4-p2 44.9 121.35 SOURCE0 1 o -p4-p3 45.6 114.00 SOURCE3 3 0.6282 0.6663 o -p4-p4 48.8 116.43 SOURCE0 1 o -p4-p5 46.0 109.76 SOURCE0 1 o -p4-s 37.3 112.78 SOURCE3 2 0.0000 0.0000 o -p4-s4 35.8 112.19 SOURCE0 1 o -p4-s6 35.2 113.89 SOURCE0 1 o -p4-sh 37.0 118.09 SOURCE0 1 o -p4-ss 37.5 116.14 SOURCE3 4 0.9499 1.0636 oh-p4-oh 45.7 95.71 SOURCE3 1 0.0000 0.0000 os-p4-os 44.7 100.34 SOURCE3 1 0.0000 0.0000 p2-p4-p2 56.5 110.71 SOURCE0 1 p3-p4-p3 54.5 114.98 SOURCE3 1 0.0000 0.0000 p4-p4-p4 61.4 107.38 SOURCE0 1 p5-p4-p5 55.8 107.78 SOURCE0 1 s -p4-s 36.5 106.30 SOURCE3 2 25.0119 25.0119 s4-p4-s4 36.6 96.24 SOURCE0 1 s6-p4-s6 35.2 102.36 SOURCE0 1 sh-p4-sh 38.5 98.81 SOURCE3 1 0.0000 0.0000 ss-p4-ss 37.6 104.41 SOURCE3 1 0.0000 0.0000 br-p5-br 42.0 103.38 SOURCE3 1 0.0000 0.0000 br-p5-o 39.0 114.65 SOURCE3 3 1.0286 1.0910 br-p5-oh 40.9 102.92 SOURCE3 4 0.5468 0.5468 c -p5-c 36.2 104.16 SOURCE0 1 c -p5-o 38.7 113.88 SOURCE0 1 c -p5-oh 39.9 102.12 SOURCE0 1 c1-p5-c1 38.8 102.89 SOURCE3 1 0.0000 0.0000 c1-p5-o 40.3 115.77 SOURCE3 2 0.0000 0.0000 c1-p5-oh 41.4 102.79 SOURCE3 2 0.0000 0.0000 c2-p5-c2 36.8 106.56 SOURCE0 1 c2-p5-o 39.4 114.81 SOURCE0 1 c2-p5-oh 40.7 101.69 SOURCE0 1 c2-p5-os 40.6 103.34 SOURCE0 1 c3-p5-c3 37.0 106.23 SOURCE3 14 2.4917 2.6389 c3-p5-hp 26.9 104.49 SOURCE3 1 0.0000 0.0000 c3-p5-n3 40.0 102.76 SOURCE3 1 0.0000 0.0000 c3-p5-o 39.9 112.50 SOURCE3 23 4.1385 4.4203 c3-p5-oh 40.8 101.56 SOURCE3 17 1.4803 2.1803 c3-p5-os 40.6 103.83 SOURCE3 4 2.0564 2.3806 c3-p5-p4 44.3 106.27 SOURCE0 1 c3-p5-s 37.5 113.40 SOURCE3 4 1.7378 2.0067 c3-p5-ss 37.0 103.76 SOURCE3 1 0.0000 0.0000 ca-p5-ca 37.1 107.53 SOURCE0 1 ca-p5-o 39.9 113.98 SOURCE0 1 ca-p5-oh 41.0 101.77 SOURCE0 1 ca-p5-os 40.9 103.75 SOURCE0 1 cl-p5-cl 33.8 103.70 SOURCE2 1 0.0000 0.0000 cl-p5-o 36.3 115.32 SOURCE3 2 0.0000 0.0000 cl-p5-oh 37.9 102.44 SOURCE3 2 0.0000 0.0000 f -p5-f 42.5 99.96 SOURCE2 4 0.7600 0.9197 f -p5-o 42.3 116.75 SOURCE3 2 0.0000 0.0000 f -p5-oh 43.3 101.98 SOURCE3 2 0.0000 0.0000 f -p5-s 38.1 117.40 SOURCE2 1 0.0000 0.0000 ho-p5-os 7.9 102.31 SOURCE0 1 hp-p5-hp 21.4 101.09 SOURCE3 4 1.1290 1.3036 hp-p5-o 30.2 116.58 SOURCE3 7 1.0523 1.3282 hp-p5-oh 30.6 101.45 SOURCE3 5 0.7264 0.9084 hp-p5-s 26.0 119.20 SOURCE2 1 0.0000 0.0000 i -p5-i 35.9 107.17 SOURCE3 1 0.0000 0.0000 i -p5-o 33.0 115.93 SOURCE3 3 0.0392 0.0415 i -p5-oh 35.4 102.26 SOURCE3 4 1.9577 1.9577 n -p5-n 41.7 103.09 SOURCE3 1 0.0000 0.0000 n -p5-o 42.1 115.26 SOURCE3 4 1.4228 1.6532 n -p5-oh 43.1 102.44 SOURCE3 4 0.0999 0.0999 n -p5-os 43.8 100.48 SOURCE3 2 0.0000 0.0000 n2-p5-n2 44.0 106.34 SOURCE0 1 n2-p5-o 44.3 113.53 SOURCE0 1 n2-p5-oh 44.7 102.40 SOURCE0 1 n3-p5-n3 43.8 99.11 SOURCE3 1 0.0000 0.0000 n3-p5-o 43.2 113.54 SOURCE3 7 5.0248 5.6747 n3-p5-oh 43.4 104.18 SOURCE3 6 0.4123 0.4373 n3-p5-os 44.9 98.88 SOURCE3 2 0.0000 0.0000 n4-p5-n4 39.2 102.20 SOURCE3 1 0.0000 0.0000 n4-p5-o 41.1 109.78 SOURCE3 5 2.6856 2.7519 n4-p5-oh 42.2 98.48 SOURCE3 6 0.3869 0.4104 n4-p5-os 43.3 94.55 SOURCE3 2 0.0000 0.0000 na-p5-na 40.6 108.57 SOURCE3 1 0.0000 0.0000 na-p5-o 42.4 113.43 SOURCE3 11 0.7963 0.8968 na-p5-oh 43.1 102.07 SOURCE3 16 1.2552 1.4144 na-p5-os 43.2 103.06 SOURCE3 4 0.7463 0.7463 nh-p5-nh 43.5 99.51 SOURCE3 1 0.0000 0.0000 nh-p5-o 42.1 118.91 SOURCE3 3 1.2480 1.3237 nh-p5-oh 43.4 103.81 SOURCE3 2 0.0000 0.0000 nh-p5-os 44.4 100.51 SOURCE3 2 0.0000 0.0000 no-p5-no 40.4 95.68 SOURCE3 1 0.0000 0.0000 no-p5-o 40.5 112.75 SOURCE3 4 3.3675 3.3684 no-p5-oh 41.6 101.35 SOURCE3 2 0.0000 0.0000 no-p5-os 41.7 101.70 SOURCE3 4 0.0565 0.0565 o -p5-o 46.0 115.80 SOURCE3 17 4.6921 5.7902 o -p5-oh 43.8 115.03 SOURCE3 86 3.5330 4.9414 o -p5-os 44.0 116.09 SOURCE3 35 2.3321 3.2062 o -p5-p2 46.2 114.60 SOURCE0 1 o -p5-p3 45.4 115.48 SOURCE3 9 1.7451 2.1084 o -p5-p4 45.1 114.66 SOURCE0 1 o -p5-p5 49.1 113.44 SOURCE0 1 o -p5-s 40.5 116.94 SOURCE3 3 2.7818 2.9506 o -p5-s4 39.6 110.23 SOURCE0 1 o -p5-s6 39.3 111.75 SOURCE0 1 o -p5-sh 38.1 114.56 SOURCE3 3 1.6636 1.7645 o -p5-ss 38.0 112.46 SOURCE3 6 2.2289 2.7392 oh-p5-oh 44.6 102.45 SOURCE3 39 1.8849 2.4223 oh-p5-os 44.9 102.37 SOURCE3 8 1.0873 1.5063 oh-p5-p2 48.2 103.53 SOURCE0 1 oh-p5-p3 47.5 103.83 SOURCE3 13 0.4174 0.4303 oh-p5-p4 47.6 101.79 SOURCE0 1 oh-p5-p5 51.4 100.45 SOURCE0 1 oh-p5-s 42.2 102.88 SOURCE3 3 1.5127 1.6044 oh-p5-s4 40.3 103.24 SOURCE0 1 oh-p5-s6 40.7 101.48 SOURCE0 1 oh-p5-sh 40.0 101.41 SOURCE3 2 0.0000 0.0000 oh-p5-ss 39.0 104.33 SOURCE3 6 1.8962 2.0112 os-p5-os 45.2 102.46 SOURCE3 16 2.7156 3.4477 os-p5-p3 47.7 103.67 SOURCE3 2 0.0000 0.0000 os-p5-p5 50.6 104.48 SOURCE0 1 os-p5-s4 40.6 102.52 SOURCE0 1 os-p5-s6 40.7 101.89 SOURCE0 1 os-p5-sh 39.5 104.59 SOURCE3 2 0.0000 0.0000 os-p5-ss 39.9 100.24 SOURCE3 3 5.9143 6.2730 p2-p5-p2 57.4 107.14 SOURCE0 1 p3-p5-p3 57.0 105.23 SOURCE3 3 4.8106 5.1024 p4-p5-p4 57.4 101.62 SOURCE0 1 p5-p5-p5 59.4 112.72 SOURCE0 1 s -p5-s 39.4 114.13 SOURCE3 1 0.0000 0.0000 s6-p5-s6 38.6 105.18 SOURCE0 1 sh-p5-sh 38.0 104.56 SOURCE3 1 0.0000 0.0000 sh-p5-ss 37.3 107.13 SOURCE0 1 ss-p5-ss 36.6 109.61 SOURCE3 1 0.0000 0.0000 cd-pc-n 42.8 90.80 SOURCE3 3 2.2084 2.3423 cc-pd-n 42.8 90.80 SOURCE3 3 same as cd-pc-n cd-pc-na 43.0 90.18 SOURCE3 81 2.4347 2.7619 cc-pd-na 43.0 90.18 SOURCE3 81 same as cd-pc-na c -pe-c2 38.6 97.30 SOURCE3 3 0.0316 0.0335 c -pf-c2 38.6 97.30 SOURCE3 3 same as c -pe-c2 c2-pe-ca 38.8 101.44 SOURCE3 3 0.6764 0.7177 c2-pf-ca 38.8 101.44 SOURCE3 3 same as c2-pe-ca c2-pe-ce 38.7 103.01 SOURCE3 4 1.4470 1.4470 c2-pf-cf 38.7 103.01 SOURCE3 4 same as c2-pe-ce c2-pe-cg 40.8 104.03 SOURCE3 3 3.6524 3.8740 c2-pf-ch 40.8 104.03 SOURCE3 3 same as c2-pe-cg c2-pe-n2 44.9 94.14 SOURCE0 1 c2-pf-n2 44.9 94.14 SOURCE0 1 same as c2-pe-n2 c2-pe-ne 41.8 98.70 SOURCE3 12 3.8876 5.3383 c2-pf-nf 41.8 98.70 SOURCE3 12 same as c2-pe-ne c2-pe-o 41.1 115.16 SOURCE3 2 0.0149 0.0149 c2-pf-o 41.1 115.16 SOURCE3 2 same as c2-pe-o c2-pe-p2 50.9 107.82 SOURCE0 1 c2-pf-p2 50.9 107.82 SOURCE0 1 same as c2-pe-p2 c2-pe-pe 48.2 102.99 SOURCE3 9 7.0590 8.2860 c2-pf-pf 48.2 102.99 SOURCE3 9 same as c2-pe-pe c2-pe-px 51.1 97.37 SOURCE3 4 0.5674 0.6655 c2-pf-px 51.1 97.37 SOURCE3 4 same as c2-pe-px c2-pe-py 50.9 96.71 SOURCE3 4 0.9336 1.2755 c2-pf-py 50.9 96.71 SOURCE3 4 same as c2-pe-py c2-pe-s 41.1 111.16 SOURCE3 2 0.0000 0.0000 c2-pf-s 41.1 111.16 SOURCE3 2 same as c2-pe-s c2-pe-sx 38.5 95.11 SOURCE3 4 0.2597 0.2676 c2-pf-sx 38.5 95.11 SOURCE3 4 same as c2-pe-sx c2-pe-sy 37.8 95.56 SOURCE3 2 0.0462 0.0462 c2-pf-sy 37.8 95.56 SOURCE3 2 same as c2-pe-sy ca-pe-n2 41.0 102.03 SOURCE3 1 0.0000 0.0000 ca-pf-n2 41.0 102.03 SOURCE3 1 same as ca-pe-n2 ca-pe-o 40.4 106.88 SOURCE3 2 0.0018 0.0018 ca-pf-o 40.4 106.88 SOURCE3 2 same as ca-pe-o ca-pe-p2 51.0 100.79 SOURCE3 1 0.0000 0.0000 ca-pf-p2 51.0 100.79 SOURCE3 1 same as ca-pe-p2 ca-pe-pf 48.4 99.70 SOURCE3 2 0.0000 0.0000 ca-pf-pe 48.4 99.70 SOURCE3 2 0.0000 0.0000 ca-pe-s 40.1 107.93 SOURCE3 1 0.0000 0.0000 ca-pf-s 40.1 107.93 SOURCE3 1 same as ca-pe-s ce-pe-n2 41.4 100.55 SOURCE3 1 0.0000 0.0000 cf-pf-n2 41.4 100.55 SOURCE3 1 same as ce-pe-n2 ce-pe-o 40.5 107.44 SOURCE3 1 0.0000 0.0000 cf-pf-o 40.5 107.44 SOURCE3 1 same as ce-pe-o ce-pe-p2 51.4 99.56 SOURCE3 1 0.0000 0.0000 cf-pf-p2 51.4 99.56 SOURCE3 1 same as ce-pe-p2 ce-pe-s 40.7 105.54 SOURCE3 1 0.0000 0.0000 cf-pf-s 40.7 105.54 SOURCE3 1 same as ce-pe-s cg-pe-n2 44.3 101.79 SOURCE3 1 0.0000 0.0000 ch-pf-n2 44.3 101.79 SOURCE3 1 same as cg-pe-n2 cg-pe-o 43.6 107.62 SOURCE3 1 0.0000 0.0000 ch-pf-o 43.6 107.62 SOURCE3 1 same as cg-pe-o cg-pe-p2 52.5 104.68 SOURCE3 2 5.1435 5.1435 ch-pf-p2 52.5 104.68 SOURCE3 2 same as cg-pe-p2 cg-pe-s 42.3 108.60 SOURCE3 4 2.6981 2.6981 ch-pf-s 42.3 108.60 SOURCE3 4 same as cg-pe-s n2-pe-n2 45.3 108.14 SOURCE0 1 n2-pf-n2 45.3 108.14 SOURCE0 1 same as n2-pe-n2 n2-pe-ne 42.9 106.80 SOURCE3 6 3.8963 4.5981 n2-pf-nf 42.9 106.80 SOURCE3 6 same as n2-pe-ne n2-pe-o 44.3 115.39 SOURCE3 1 0.0000 0.0000 n2-pf-o 44.3 115.39 SOURCE3 1 same as n2-pe-o n2-pe-p2 52.9 111.60 SOURCE0 1 n2-pf-p2 52.9 111.60 SOURCE0 1 same as n2-pe-p2 n2-pe-pe 48.7 109.40 SOURCE3 1 0.0000 0.0000 n2-pf-pf 48.7 109.40 SOURCE3 1 same as n2-pe-pe n2-pe-px 50.3 110.30 SOURCE3 3 5.7085 6.0548 n2-pf-px 50.3 110.30 SOURCE3 3 same as n2-pe-px n2-pe-py 54.1 93.68 SOURCE3 1 0.0000 0.0000 n2-pf-py 54.1 93.68 SOURCE3 1 same as n2-pe-py n2-pe-s 42.9 114.84 SOURCE3 3 3.4424 3.6512 n2-pf-s 42.9 114.84 SOURCE3 3 same as n2-pe-s n2-pe-sx 39.4 97.83 SOURCE3 1 0.0000 0.0000 n2-pf-sx 39.4 97.83 SOURCE3 1 same as n2-pe-sx n2-pe-sy 38.6 98.14 SOURCE3 1 0.0000 0.0000 n2-pf-sy 38.6 98.14 SOURCE3 1 same as n2-pe-sy ne-pe-o 42.7 110.24 SOURCE3 3 3.3676 3.8478 nf-pf-o 42.7 110.24 SOURCE3 3 same as ne-pe-o ne-pe-p2 52.8 104.48 SOURCE3 2 7.1207 7.1207 nf-pf-p2 52.8 104.48 SOURCE3 2 same as ne-pe-p2 ne-pe-s 42.2 109.19 SOURCE3 5 2.9509 3.6708 nf-pf-s 42.2 109.19 SOURCE3 5 same as ne-pe-s o -pe-o 44.0 119.96 SOURCE3 1 0.0000 0.0000 o -pf-o 44.0 119.96 SOURCE3 1 same as o -pe-o o -pe-p2 52.7 114.23 SOURCE3 1 0.0000 0.0000 o -pf-p2 52.7 114.23 SOURCE3 1 same as o -pe-p2 o -pe-pe 42.5 145.96 SOURCE3 1 0.0000 0.0000 o -pf-pf 42.5 145.96 SOURCE3 1 same as o -pe-pe o -pe-px 52.1 104.37 SOURCE3 1 0.0000 0.0000 o -pf-px 52.1 104.37 SOURCE3 1 same as o -pe-px o -pe-py 51.6 104.49 SOURCE3 1 0.0000 0.0000 o -pf-py 51.6 104.49 SOURCE3 1 same as o -pe-py o -pe-s 42.9 117.42 SOURCE3 2 0.0426 0.0426 o -pf-s 42.9 117.42 SOURCE3 2 same as o -pe-s o -pe-sx 38.0 106.59 SOURCE3 1 0.0000 0.0000 o -pf-sx 38.0 106.59 SOURCE3 1 same as o -pe-sx o -pe-sy 37.6 105.04 SOURCE3 1 0.0000 0.0000 o -pf-sy 37.6 105.04 SOURCE3 1 same as o -pe-sy p2-pe-pe 65.6 98.24 SOURCE3 1 0.0000 0.0000 p2-pf-pf 65.6 98.24 SOURCE3 1 same as p2-pe-pe p2-pe-px 64.1 108.28 SOURCE3 2 6.2959 6.2959 p2-pf-px 64.1 108.28 SOURCE3 2 same as p2-pe-px p2-pe-py 63.0 110.87 SOURCE3 3 7.6976 8.1645 p2-pf-py 63.0 110.87 SOURCE3 3 same as p2-pe-py p2-pe-s 53.4 111.28 SOURCE3 1 0.0000 0.0000 p2-pf-s 53.4 111.28 SOURCE3 1 same as p2-pe-s p2-pe-sx 51.3 95.73 SOURCE3 1 0.0000 0.0000 p2-pf-sx 51.3 95.73 SOURCE3 1 same as p2-pe-sx p2-pe-sy 50.5 95.95 SOURCE3 1 0.0000 0.0000 p2-pf-sy 50.5 95.95 SOURCE3 1 same as p2-pe-sy pe-pe-s 50.4 107.91 SOURCE3 2 1.5577 1.5577 pf-pf-s 50.4 107.91 SOURCE3 2 same as pe-pe-s px-pe-s 52.0 107.62 SOURCE3 2 3.7266 3.7266 px-pf-s 52.0 107.62 SOURCE3 2 same as px-pe-s py-pe-s 51.4 108.73 SOURCE3 3 5.0158 5.3201 py-pf-s 51.4 108.73 SOURCE3 3 same as py-pe-s s -pe-s 34.4 178.44 SOURCE3 1 0.0000 0.0000 s -pf-s 34.4 178.44 SOURCE3 1 same as s -pe-s s -pe-sx 38.7 108.32 SOURCE3 2 3.0318 3.0318 s -pf-sx 38.7 108.32 SOURCE3 2 same as s -pe-sx s -pe-sy 38.4 106.93 SOURCE3 1 0.0000 0.0000 s -pf-sy 38.4 106.93 SOURCE3 1 same as s -pe-sy c -px-c3 36.7 101.72 SOURCE3 1 0.0000 0.0000 c -px-o 38.0 114.47 SOURCE3 1 0.0000 0.0000 c3-px-ca 37.0 104.79 SOURCE3 1 0.0000 0.0000 c3-px-ce 37.0 104.86 SOURCE3 4 0.5282 0.6354 c3-px-cf 37.0 104.86 SOURCE3 4 same as c3-px-ce c3-px-ne 39.5 102.46 SOURCE3 7 1.2108 1.8685 c3-px-nf 39.5 102.46 SOURCE3 7 same as c3-px-ne c3-px-o 39.4 113.68 SOURCE3 28 3.8637 4.8990 c3-px-pe 47.8 105.73 SOURCE3 10 3.6317 4.4059 c3-px-pf 47.8 105.73 SOURCE3 10 same as c3-px-pe c3-px-py 45.5 103.11 SOURCE3 3 0.8183 0.8680 c3-px-sx 36.1 99.55 SOURCE3 1 0.0000 0.0000 c3-px-sy 35.3 103.41 SOURCE3 1 0.0000 0.0000 ca-px-ca 37.1 104.15 SOURCE3 2 3.6168 3.6168 ca-px-o 40.5 107.50 SOURCE3 5 5.5918 5.7355 ce-px-ce 37.1 104.21 SOURCE3 1 0.0000 0.0000 cf-px-cf 37.1 104.21 SOURCE3 1 same as ce-px-ce ce-px-o 39.4 113.79 SOURCE3 6 0.3605 0.3877 cf-px-o 39.4 113.79 SOURCE3 6 same as ce-px-o ne-px-ne 41.9 103.22 SOURCE3 2 0.6807 0.6807 nf-px-nf 41.9 103.22 SOURCE3 2 same as ne-px-ne ne-px-o 42.3 114.13 SOURCE3 11 6.5928 8.9737 nf-px-o 42.3 114.13 SOURCE3 11 same as ne-px-o o -px-pe 49.4 116.50 SOURCE3 12 5.9082 8.2925 o -px-pf 49.4 116.50 SOURCE3 12 same as o -px-pe o -px-py 45.9 114.20 SOURCE3 5 1.2921 1.7165 o -px-sx 35.8 112.81 SOURCE3 3 0.8296 0.8799 o -px-sy 35.6 113.54 SOURCE3 3 0.4723 0.5010 pe-px-pe 61.4 110.71 SOURCE3 1 0.0000 0.0000 pf-px-pf 61.4 110.71 SOURCE3 1 same as pe-px-pe py-px-py 56.7 107.78 SOURCE3 1 0.0000 0.0000 sx-px-sx 36.8 96.24 SOURCE3 1 0.0000 0.0000 sy-px-sy 35.5 102.36 SOURCE3 1 0.0000 0.0000 c -py-c 36.2 104.20 SOURCE3 1 0.0000 0.0000 c -py-c3 35.7 110.36 SOURCE3 1 0.0000 0.0000 c -py-o 38.5 115.25 SOURCE3 6 1.8195 2.6519 c -py-oh 40.0 102.14 SOURCE3 6 1.0044 1.0654 c -py-os 41.3 95.74 SOURCE3 3 8.5794 9.0999 c3-py-n4 37.3 103.83 SOURCE3 4 0.0000 0.0000 c3-py-na 38.8 106.89 SOURCE3 2 0.0000 0.0000 c3-py-o 38.9 117.87 SOURCE3 13 2.2138 2.3554 c3-py-oh 41.2 100.16 SOURCE3 2 0.0000 0.0000 c3-py-os 40.2 105.39 SOURCE3 1 0.0000 0.0000 c3-py-px 44.9 106.27 SOURCE3 2 0.0000 0.0000 c3-py-py 43.5 113.97 SOURCE3 10 1.4783 1.6346 c3-py-sx 34.7 106.36 SOURCE3 4 0.0000 0.0000 ca-py-ca 37.0 107.55 SOURCE3 1 0.0000 0.0000 ca-py-o 39.8 113.98 SOURCE3 3 0.5006 0.5309 ca-py-oh 41.1 101.78 SOURCE3 2 0.0000 0.0000 ca-py-os 40.7 103.75 SOURCE3 2 0.0000 0.0000 ce-py-ce 37.3 106.54 SOURCE3 1 0.0000 0.0000 cf-py-cf 37.3 106.54 SOURCE3 1 same as ce-py-ce ce-py-o 40.2 112.16 SOURCE3 5 3.1814 3.2594 cf-py-o 40.2 112.16 SOURCE3 5 same as ce-py-o ce-py-oh 40.6 104.77 SOURCE3 6 2.0602 2.1852 cf-py-oh 40.6 104.77 SOURCE3 6 same as ce-py-oh ce-py-os 40.8 103.34 SOURCE3 2 0.0000 0.0000 cf-py-os 40.8 103.34 SOURCE3 2 same as ce-py-os n4-py-o 38.8 115.58 SOURCE3 4 0.0000 0.0000 n4-py-py 63.2 55.10 SOURCE3 4 0.0000 0.0000 na-py-o 40.8 122.40 SOURCE3 2 0.0000 0.0000 na-py-py 67.7 50.88 SOURCE3 2 0.0000 0.0000 ne-py-ne 40.9 106.29 SOURCE3 1 0.0000 0.0000 nf-py-nf 40.9 106.29 SOURCE3 1 same as ne-py-ne ne-py-o 42.3 113.21 SOURCE3 15 3.5046 3.8894 nf-py-o 42.3 113.21 SOURCE3 15 same as ne-py-o ne-py-oh 42.6 104.70 SOURCE3 26 2.5109 2.7513 nf-py-oh 42.6 104.70 SOURCE3 26 same as ne-py-oh ne-py-os 43.3 101.33 SOURCE3 2 0.0000 0.0000 nf-py-os 43.3 101.33 SOURCE3 2 same as ne-py-os o -py-oh 43.7 116.14 SOURCE3 79 1.6546 2.1455 o -py-os 43.6 116.79 SOURCE3 17 1.1002 1.3534 o -py-pe 49.5 114.56 SOURCE3 12 2.8971 3.6114 o -py-pf 49.5 114.56 SOURCE3 12 same as o -py-pe o -py-px 46.5 111.37 SOURCE3 5 0.3464 0.3803 o -py-py 45.0 120.43 SOURCE3 16 5.2423 6.0629 o -py-sx 34.7 118.56 SOURCE3 7 6.2302 6.2976 o -py-sy 37.0 111.71 SOURCE3 5 1.0701 1.1937 oh-py-oh 45.1 101.78 SOURCE3 35 1.6164 2.2937 oh-py-pe 51.0 104.84 SOURCE3 22 1.8517 2.0337 oh-py-pf 51.0 104.84 SOURCE3 22 same as oh-py-pe oh-py-px 47.7 104.30 SOURCE3 8 1.0656 1.2772 oh-py-py 48.9 100.45 SOURCE3 6 0.0000 0.0000 oh-py-sx 37.4 100.94 SOURCE3 4 0.0000 0.0000 oh-py-sy 38.5 101.47 SOURCE3 6 0.2348 0.2490 os-py-os 45.1 101.25 SOURCE3 8 1.4909 2.0860 os-py-py 47.9 104.48 SOURCE3 4 0.0000 0.0000 os-py-sx 36.9 103.86 SOURCE3 2 0.0000 0.0000 os-py-sy 38.4 102.12 SOURCE3 2 0.0000 0.0000 pe-py-pe 61.8 107.14 SOURCE3 1 0.0000 0.0000 pf-py-pf 61.8 107.14 SOURCE3 1 same as pe-py-pe py-py-py 55.8 112.70 SOURCE3 1 0.0000 0.0000 py-py-sx 58.7 61.54 SOURCE3 4 0.0000 0.0000 sy-py-sy 36.1 105.17 SOURCE3 1 0.0000 0.0000 c1-s2-o 65.8 117.25 SOURCE3 1 0.0000 0.0000 c2-s2-n2 68.7 110.84 SOURCE3 1 0.0000 0.0000 c2-s2-o 66.2 114.70 SOURCE2 1 0.0000 0.0000 cl-s2-n1 53.4 117.70 SOURCE2 1 0.0000 0.0000 f -s2-n1 66.1 116.90 SOURCE2 1 0.0000 0.0000 n2-s2-o 67.9 121.20 SOURCE2 2 0.8000 0.8000 o -s2-o 68.0 116.17 SOURCE3 1 0.0000 0.0000 o -s2-s 63.8 118.30 SOURCE2 1 0.0000 0.0000 s -s2-s 63.5 115.04 SOURCE3 1 0.0000 0.0000 br-s4-br 64.6 98.02 SOURCE0 1 br-s4-c3 62.2 92.98 SOURCE3 1 0.0000 0.0000 br-s4-o 59.2 112.07 SOURCE3 1 0.0000 0.0000 c -s4-c 63.3 86.83 SOURCE0 1 c -s4-c3 61.5 95.07 SOURCE0 1 c -s4-o 64.0 106.17 SOURCE0 1 c1-s4-c1 65.4 93.55 SOURCE3 1 0.0000 0.0000 c1-s4-o 66.0 110.36 SOURCE3 2 0.0000 0.0000 c2-s4-c2 62.0 102.29 SOURCE0 1 c2-s4-c3 63.5 94.95 SOURCE0 1 c2-s4-o 66.6 107.09 SOURCE0 1 c3-s4-c3 62.1 96.82 SOURCE3 11 1.3798 1.5580 c3-s4-ca 63.0 95.00 SOURCE0 1 c3-s4-f 66.3 91.70 SOURCE3 1 0.0000 0.0000 c3-s4-hs 46.5 90.60 SOURCE3 1 0.0000 0.0000 c3-s4-i 52.9 90.53 SOURCE3 1 0.0000 0.0000 c3-s4-n 64.3 96.07 SOURCE3 4 0.8172 1.0354 c3-s4-n2 69.1 90.59 SOURCE0 1 c3-s4-n3 65.2 94.49 SOURCE3 4 1.5239 1.5570 c3-s4-n4 62.0 92.47 SOURCE3 1 0.0000 0.0000 c3-s4-na 65.1 93.07 SOURCE3 10 1.5730 1.8813 c3-s4-nh 64.5 97.08 SOURCE3 1 0.0000 0.0000 c3-s4-no 62.5 89.53 SOURCE3 1 0.0000 0.0000 c3-s4-o 65.6 106.21 SOURCE3 60 1.3147 2.0426 c3-s4-oh 67.3 93.88 SOURCE3 1 0.0000 0.0000 c3-s4-os 68.2 90.06 SOURCE3 4 0.3752 0.4484 c3-s4-p2 76.4 94.37 SOURCE0 1 c3-s4-p3 78.2 96.54 SOURCE3 4 1.1521 1.3634 c3-s4-p4 73.7 97.40 SOURCE0 1 c3-s4-p5 78.3 99.18 SOURCE0 1 c3-s4-s 61.3 98.72 SOURCE3 2 0.0185 0.0185 c3-s4-s4 64.3 89.50 SOURCE0 1 c3-s4-s6 61.6 97.48 SOURCE0 1 c3-s4-sh 60.7 94.66 SOURCE3 1 0.0000 0.0000 c3-s4-ss 60.6 95.31 SOURCE3 3 1.3294 1.4101 ca-s4-ca 63.3 95.21 SOURCE0 1 ca-s4-o 66.0 106.63 SOURCE0 1 cl-s4-cl 53.9 97.68 SOURCE3 1 0.0000 0.0000 cl-s4-o 58.1 108.34 SOURCE3 2 0.0000 0.0000 cx-s4-cx 86.7 48.80 SOURCE2 1 0.0000 0.0000 cx-s4-o 64.1 110.00 SOURCE2 1 0.0000 0.0000 f -s4-f 70.0 92.71 SOURCE2 3 0.1400 0.1490 f -s4-o 70.1 106.81 SOURCE2 2 0.0100 0.0100 f -s4-s 59.8 107.50 SOURCE2 1 0.0000 0.0000 hn-s4-hs 10.2 86.99 SOURCE0 1 hs-s4-hs 37.8 87.00 SOURCE3 2 0.0202 0.0202 hs-s4-o 49.8 110.27 SOURCE3 5 0.1523 0.1908 i -s4-i 54.4 97.29 SOURCE0 1 i -s4-o 47.3 113.91 SOURCE3 1 0.0000 0.0000 n -s4-n 68.0 91.30 SOURCE0 1 n -s4-o 68.1 105.70 SOURCE3 4 1.5958 1.6857 n2-s4-n2 75.8 90.17 SOURCE0 1 n2-s4-o 72.1 107.57 SOURCE0 1 n3-s4-n3 68.9 91.19 SOURCE3 1 0.0000 0.0000 n3-s4-o 67.6 109.07 SOURCE3 6 1.7576 2.3605 n4-s4-n4 60.4 94.61 SOURCE3 1 0.0000 0.0000 n4-s4-o 63.2 104.91 SOURCE3 3 0.4120 0.4370 na-s4-na 63.6 103.10 SOURCE0 1 na-s4-o 66.5 109.75 SOURCE3 10 2.2612 2.6919 nh-s4-nh 69.0 92.24 SOURCE3 1 0.0000 0.0000 nh-s4-o 68.4 107.54 SOURCE3 3 0.0378 0.0401 no-s4-no 63.6 83.40 SOURCE3 1 0.0000 0.0000 no-s4-o 62.9 103.58 SOURCE3 3 1.4245 1.5109 o -s4-o 74.4 110.61 SOURCE3 5 3.5677 3.6413 o -s4-oh 71.3 106.38 SOURCE3 3 0.9318 0.9883 o -s4-os 69.7 109.02 SOURCE3 8 1.3833 1.5005 o -s4-p2 76.2 106.77 SOURCE0 1 o -s4-p3 79.8 106.51 SOURCE3 8 2.6099 4.0943 o -s4-p4 75.4 103.36 SOURCE0 1 o -s4-p5 85.3 96.95 SOURCE0 1 o -s4-s 61.7 112.22 SOURCE3 4 2.8682 2.8682 o -s4-s4 63.8 104.55 SOURCE0 1 o -s4-s6 64.3 102.84 SOURCE0 1 o -s4-sh 60.6 107.51 SOURCE3 3 0.7081 0.7511 o -s4-ss 60.1 109.49 SOURCE3 5 1.4035 1.8509 oh-s4-oh 70.1 100.34 SOURCE0 1 os-s4-os 71.3 93.68 SOURCE3 2 2.4166 2.4166 p2-s4-p2 98.2 92.62 SOURCE0 1 p3-s4-p3 101.4 95.71 SOURCE3 2 1.2239 1.2239 p5-s4-p5 104.7 93.86 SOURCE0 1 s -s4-s 59.9 108.08 SOURCE3 1 0.0000 0.0000 s4-s4-s4 65.4 90.17 SOURCE0 1 s4-s4-s6 65.4 90.17 SOURCE0 1 s6-s4-s6 64.2 93.52 SOURCE0 1 sh-s4-sh 58.8 102.76 SOURCE3 1 0.0000 0.0000 sh-s4-ss 58.9 102.64 SOURCE0 1 ss-s4-ss 61.1 95.47 SOURCE3 1 0.0000 0.0000 br-s6-br 67.1 101.57 SOURCE3 1 0.0000 0.0000 br-s6-c3 63.2 98.99 SOURCE3 1 0.0000 0.0000 br-s6-f 63.1 100.60 SOURCE2 1 0.0000 0.0000 br-s6-o 63.9 107.58 SOURCE3 6 0.2828 0.3000 c -s6-c 59.1 99.82 SOURCE0 1 c -s6-c3 60.1 101.24 SOURCE0 1 c -s6-o 64.0 107.97 SOURCE0 1 c -s6-os 64.4 102.12 SOURCE0 1 c1-s6-c1 64.1 99.99 SOURCE3 1 0.0000 0.0000 c1-s6-o 68.1 108.23 SOURCE3 4 0.0000 0.0000 c2-s6-c2 61.9 102.75 SOURCE0 1 c2-s6-c3 61.2 104.05 SOURCE0 1 c2-s6-o 67.5 106.58 SOURCE0 1 c3-s6-c3 61.4 102.83 SOURCE3 7 1.1315 1.2531 c3-s6-ca 61.5 103.17 SOURCE0 1 c3-s6-f 65.7 97.11 SOURCE3 1 0.0000 0.0000 c3-s6-hs 44.9 100.62 SOURCE3 1 0.0000 0.0000 c3-s6-i 50.8 97.74 SOURCE3 1 0.0000 0.0000 c3-s6-n 63.5 102.97 SOURCE3 4 0.8504 0.8785 c3-s6-n2 65.3 107.47 SOURCE3 3 0.1592 0.1689 c3-s6-n3 65.2 102.92 SOURCE3 3 0.8719 0.9248 c3-s6-n4 61.3 99.40 SOURCE3 3 0.4426 0.4695 c3-s6-na 63.7 102.81 SOURCE3 10 2.6278 3.1256 c3-s6-nh 64.8 101.13 SOURCE3 1 0.0000 0.0000 c3-s6-no 60.1 99.57 SOURCE3 1 0.0000 0.0000 c3-s6-o 66.6 108.32 SOURCE3 112 1.2779 1.8014 c3-s6-oh 68.6 95.95 SOURCE3 1 0.0000 0.0000 c3-s6-os 68.9 95.65 SOURCE3 4 1.0005 1.0632 c3-s6-p2 72.5 106.47 SOURCE0 1 c3-s6-p3 76.2 103.40 SOURCE3 3 0.8029 0.8516 c3-s6-p4 71.1 104.12 SOURCE0 1 c3-s6-p5 77.2 103.46 SOURCE0 1 c3-s6-s 60.7 104.50 SOURCE3 1 0.0000 0.0000 c3-s6-s4 61.8 98.10 SOURCE0 1 c3-s6-s6 60.6 101.95 SOURCE0 1 c3-s6-sh 60.1 101.84 SOURCE3 1 0.0000 0.0000 c3-s6-ss 59.7 102.47 SOURCE3 3 1.6453 1.7451 ca-s6-ca 61.8 103.08 SOURCE0 1 ca-s6-o 67.3 107.49 SOURCE0 1 cl-s6-cl 52.9 101.25 SOURCE3 1 0.0000 0.0000 cl-s6-f 57.9 99.00 SOURCE2 1 0.0000 0.0000 cl-s6-o 58.5 107.66 SOURCE3 4 0.0000 0.0000 cx-s6-cx 86.2 54.70 SOURCE2 1 0.0000 0.0000 f -s6-f 70.8 94.70 SOURCE2 3 0.9333 0.9899 f -s6-o 72.4 106.48 SOURCE3 2 0.0000 0.0000 hs-s6-hs 35.8 99.02 SOURCE3 2 0.0595 0.0595 hs-s6-o 51.9 107.60 SOURCE3 10 0.0263 0.0343 i -s6-i 53.9 99.25 SOURCE0 1 i -s6-o 47.7 109.74 SOURCE3 2 0.0000 0.0000 n -s6-n 65.5 104.16 SOURCE0 1 n -s6-o 70.2 105.91 SOURCE3 8 0.2938 0.2953 n2-s6-n2 76.1 98.61 SOURCE0 1 n2-s6-o 72.6 116.41 SOURCE3 3 4.7923 5.0830 n2-s6-oh 72.1 106.96 SOURCE3 2 0.0000 0.0000 n2-s6-os 73.7 103.25 SOURCE0 1 n3-s6-n3 69.5 104.28 SOURCE3 2 6.7537 6.7537 n3-s6-o 72.9 106.80 SOURCE3 14 1.7070 1.7908 n4-s6-n4 60.0 101.85 SOURCE3 1 0.0000 0.0000 n4-s6-o 65.8 102.92 SOURCE3 10 1.5005 1.5434 na-s6-na 67.7 98.04 SOURCE0 1 na-s6-o 70.5 105.67 SOURCE3 20 0.6876 0.8019 nh-s6-nh 70.4 94.56 SOURCE3 1 0.0000 0.0000 nh-s6-o 70.3 109.12 SOURCE3 6 0.9009 0.9556 no-s6-no 61.2 91.63 SOURCE3 1 0.0000 0.0000 no-s6-o 62.7 107.43 SOURCE3 6 1.4608 1.5494 o -s6-o 74.6 119.82 SOURCE3 84 4.1358 5.2345 o -s6-oh 74.1 108.21 SOURCE3 18 0.5949 0.7437 o -s6-os 74.6 107.84 SOURCE3 12 0.6328 0.7025 o -s6-p2 76.6 106.61 SOURCE0 1 o -s6-p3 80.2 107.07 SOURCE3 22 1.0007 1.0550 o -s6-p4 73.9 105.67 SOURCE0 1 o -s6-p5 81.7 106.64 SOURCE0 1 o -s6-s 63.5 110.29 SOURCE3 6 2.1124 2.2405 o -s6-s4 63.0 107.85 SOURCE0 1 o -s6-s6 63.6 106.07 SOURCE0 1 o -s6-sh 62.5 106.81 SOURCE3 6 0.5932 0.6292 o -s6-ss 62.1 107.43 SOURCE3 10 1.0654 1.1423 oh-s6-p2 75.1 109.67 SOURCE3 2 0.0000 0.0000 oh-s6-oh 73.7 100.34 SOURCE3 6 0.0076 0.0076 os-s6-os 74.8 98.70 SOURCE3 1 0.0000 0.0000 p3-s6-p3 94.9 110.17 SOURCE3 4 5.3595 5.3678 p5-s6-p5 99.2 104.49 SOURCE0 1 s -s6-s 60.6 109.34 SOURCE3 1 0.0000 0.0000 s4-s6-s4 61.5 101.99 SOURCE0 1 s4-s6-s6 65.4 90.17 SOURCE0 1 s6-s6-s6 61.1 103.29 SOURCE0 1 sh-s6-sh 59.4 106.43 SOURCE3 1 0.0000 0.0000 sh-s6-ss 60.4 102.64 SOURCE0 1 ss-s6-ss 60.5 101.82 SOURCE3 1 0.0000 0.0000 br-sh-hs 43.5 95.64 SOURCE3 1 0.0000 0.0000 c -sh-hs 46.0 96.07 SOURCE3 6 0.9968 1.1164 c2-sh-hs 46.2 95.94 SOURCE3 3 0.3373 0.3578 c3-sh-hs 44.9 96.60 SOURCE3 12 0.6315 0.8009 ca-sh-hs 45.7 96.61 SOURCE3 2 0.2867 0.2867 f -sh-hs 48.1 96.50 SOURCE3 1 0.0000 0.0000 hs-sh-hs 37.4 93.72 SOURCE3 3 0.4504 0.4777 hs-sh-i 37.1 96.44 SOURCE3 1 0.0000 0.0000 hs-sh-n 48.4 95.59 SOURCE3 4 3.3575 3.9065 hs-sh-n2 48.1 95.82 SOURCE3 5 2.3697 3.1495 hs-sh-n3 48.1 95.98 SOURCE3 3 1.1064 1.1735 hs-sh-n4 47.1 93.13 SOURCE3 3 0.1579 0.1675 hs-sh-na 48.1 97.38 SOURCE3 9 0.7962 1.0223 hs-sh-nh 47.5 101.11 SOURCE3 1 0.0000 0.0000 hs-sh-no 47.4 92.93 SOURCE3 1 0.0000 0.0000 hs-sh-o 48.2 109.23 SOURCE3 2 0.0068 0.0068 hs-sh-oh 48.7 98.64 SOURCE3 2 0.0605 0.0605 hs-sh-os 49.3 98.15 SOURCE3 3 0.1566 0.1661 hs-sh-p2 56.5 99.12 SOURCE3 10 4.3193 5.4110 hs-sh-p3 53.1 95.81 SOURCE3 3 0.4144 0.4396 hs-sh-p4 54.0 94.22 SOURCE3 4 0.7391 0.7605 hs-sh-p5 54.8 94.52 SOURCE3 3 0.5269 0.5589 hs-sh-s 40.9 102.87 SOURCE3 2 0.0000 0.0000 hs-sh-s4 42.0 92.16 SOURCE3 3 1.5574 1.6519 hs-sh-s6 42.9 93.83 SOURCE3 3 1.1843 1.2561 hs-sh-sh 42.8 99.07 SOURCE3 2 0.0000 0.0000 hs-sh-ss 42.6 99.17 SOURCE3 3 0.2316 0.2457 br-ss-br 67.0 102.92 SOURCE3 1 0.0000 0.0000 br-ss-c3 63.1 99.03 SOURCE3 1 0.0000 0.0000 c -ss-c 62.2 101.40 SOURCE3 1 0.0000 0.0000 c -ss-c2 65.6 92.43 SOURCE3 1 0.0000 0.0000 c -ss-c3 61.5 100.29 SOURCE3 5 1.7050 2.2127 c1-ss-c1 66.3 98.30 SOURCE2 1 0.0000 0.0000 c1-ss-c3 62.9 99.90 SOURCE2 1 0.0000 0.0000 c2-ss-c2 63.7 99.56 SOURCE3 1 0.0000 0.0000 c2-ss-c3 63.4 95.73 SOURCE3 7 4.4315 4.6586 c2-ss-n2 64.5 106.76 SOURCE3 1 0.0000 0.0000 c2-ss-na 65.0 100.51 SOURCE3 6 6.4994 6.9702 c2-ss-os 69.8 89.76 SOURCE3 1 0.0000 0.0000 c2-ss-ss 64.8 92.26 SOURCE3 1 0.0000 0.0000 c3-ss-c3 60.6 99.92 SOURCE3 14 1.4406 2.0723 c3-ss-ca 61.3 100.62 SOURCE3 2 1.9639 1.9639 c3-ss-cl 56.4 99.40 SOURCE2 1 0.0000 0.0000 c3-ss-f 63.4 97.49 SOURCE3 1 0.0000 0.0000 c3-ss-ha 11.1 96.50 SOURCE2 1 0.0000 0.0000 c3-ss-i 56.0 100.00 SOURCE3 1 0.0000 0.0000 c3-ss-n 63.7 100.30 SOURCE3 4 0.4972 0.6579 c3-ss-n2 65.9 96.42 SOURCE3 5 1.1712 1.3604 c3-ss-n3 64.1 98.83 SOURCE3 3 0.2742 0.2909 c3-ss-n4 62.9 97.79 SOURCE3 3 0.1887 0.2002 c3-ss-na 63.5 100.14 SOURCE3 12 1.3814 1.7415 c3-ss-nh 63.7 100.63 SOURCE3 1 0.0000 0.0000 c3-ss-no 62.4 98.62 SOURCE3 1 0.0000 0.0000 c3-ss-o 64.7 106.60 SOURCE3 2 1.6714 1.6714 c3-ss-oh 65.3 98.28 SOURCE3 2 1.4326 1.4326 c3-ss-os 65.0 98.21 SOURCE3 4 1.4684 1.7097 c3-ss-p2 80.2 98.41 SOURCE3 8 0.8438 0.9454 c3-ss-p3 76.3 98.70 SOURCE3 3 0.0336 0.0356 c3-ss-p4 76.9 98.16 SOURCE3 4 0.1322 0.1361 c3-ss-p5 76.4 99.03 SOURCE3 3 0.5264 0.5584 c3-ss-s 59.9 101.90 SOURCE3 1 0.0000 0.0000 c3-ss-s4 60.1 96.37 SOURCE3 3 0.0190 0.0202 c3-ss-s6 60.9 96.76 SOURCE3 3 1.4784 1.5680 c3-ss-sh 60.4 101.93 SOURCE3 1 0.0000 0.0000 c3-ss-ss 59.8 104.90 SOURCE3 25 3.6163 3.9326 ca-ss-ca 62.4 99.92 SOURCE3 1 0.0000 0.0000 ca-ss-cc 63.9 96.98 SOURCE3 2 0.0000 0.0000 ca-ss-cd 63.9 96.98 SOURCE3 2 0.0000 0.0000 ca-ss-cl 56.5 101.05 SOURCE3 1 0.0000 0.0000 ca-ss-n 65.8 97.16 SOURCE0 1 ca-ss-na 64.8 99.32 SOURCE0 1 ca-ss-nc 69.2 94.76 SOURCE3 1 0.0000 0.0000 ca-ss-nd 69.2 94.76 SOURCE3 1 same as ca-ss-nc cc-ss-cc 67.0 89.91 SOURCE3 11 2.0978 2.2164 cd-ss-cd 67.0 89.91 SOURCE3 11 2.0978 2.2164 cc-ss-cd 61.2 107.91 SOURCE3 1 0.0000 0.0000 cc-ss-nc 69.7 95.66 SOURCE3 3 0.0000 0.0000 cd-ss-nd 69.7 95.66 SOURCE3 3 0.0000 0.0000 cc-ss-os 66.5 98.81 SOURCE3 2 2.1583 2.1583 cd-ss-os 66.5 98.81 SOURCE3 2 same as cc-ss-os cc-ss-ss 61.5 102.46 SOURCE3 2 0.0000 0.0000 cd-ss-ss 61.5 102.46 SOURCE3 2 same as cc-ss-ss cd-ss-n 66.4 97.16 SOURCE3 1 0.0000 0.0000 cc-ss-n 66.4 97.16 SOURCE3 1 same as cd-ss-n cd-ss-na 65.4 99.33 SOURCE3 18 1.9415 2.5847 cc-ss-na 65.4 99.33 SOURCE3 18 same as cd-ss-na cl-ss-cl 52.4 103.37 SOURCE3 1 0.0000 0.0000 cx-ss-cx 87.5 48.30 SOURCE2 1 0.0000 0.0000 f -ss-f 66.2 98.30 SOURCE2 1 0.0000 0.0000 f -ss-ss 59.9 108.30 SOURCE2 1 0.0000 0.0000 i -ss-i 58.1 106.29 SOURCE3 1 0.0000 0.0000 n -ss-n 66.4 103.10 SOURCE3 1 0.0000 0.0000 n2-ss-n2 71.1 96.75 SOURCE3 1 0.0000 0.0000 n3-ss-n3 66.5 102.34 SOURCE3 1 0.0000 0.0000 n4-ss-n4 63.6 101.19 SOURCE3 1 0.0000 0.0000 na-ss-na 65.9 102.81 SOURCE3 1 0.0000 0.0000 nc-ss-nc 74.4 99.50 SOURCE2 1 0.0000 0.0000 nd-ss-nd 74.4 99.50 SOURCE2 1 same as nc-ss-nc nh-ss-nh 65.3 107.89 SOURCE3 1 0.0000 0.0000 no-ss-no 61.4 106.43 SOURCE3 1 0.0000 0.0000 o -ss-o 69.8 119.30 SOURCE2 1 0.0000 0.0000 o -ss-p5 78.8 106.41 SOURCE3 1 0.0000 0.0000 o -ss-s6 62.4 105.39 SOURCE0 1 o -ss-ss 62.0 112.70 SOURCE2 1 0.0000 0.0000 oh-ss-oh 68.2 104.25 SOURCE3 1 0.0000 0.0000 os-ss-os 67.8 102.99 SOURCE3 1 0.0000 0.0000 p2-ss-p2 105.5 99.52 SOURCE3 1 0.0000 0.0000 p3-ss-p3 96.8 101.67 SOURCE0 1 p5-ss-p5 103.5 89.83 SOURCE3 1 0.0000 0.0000 s -ss-s 57.7 115.04 SOURCE0 1 s4-ss-s4 60.9 96.08 SOURCE3 1 0.0000 0.0000 s4-ss-s6 59.9 101.26 SOURCE0 1 s6-ss-s6 60.5 101.81 SOURCE3 1 0.0000 0.0000 sh-ss-sh 60.3 107.54 SOURCE3 1 0.0000 0.0000 sh-ss-ss 60.8 106.53 SOURCE0 1 ss-ss-ss 60.4 108.71 SOURCE3 1 0.0000 0.0000 c -sx-c 62.8 86.85 SOURCE3 1 0.0000 0.0000 c -sx-c3 62.0 92.71 SOURCE3 3 0.2918 0.3095 c -sx-o 63.5 106.17 SOURCE3 5 0.8807 0.9477 c3-sx-ca 62.6 95.00 SOURCE3 1 0.0000 0.0000 c3-sx-ce 62.8 94.95 SOURCE3 3 0.0006 0.0007 c3-sx-cf 62.8 94.95 SOURCE3 3 same as c3-sx-ce c3-sx-ne 65.3 90.06 SOURCE3 5 1.4630 1.9627 c3-sx-nf 65.3 90.06 SOURCE3 5 same as c3-sx-ne c3-sx-o 64.9 107.88 SOURCE3 30 0.7662 0.8721 c3-sx-pe 77.0 94.32 SOURCE3 7 0.5270 0.5547 c3-sx-pf 77.0 94.32 SOURCE3 7 same as c3-sx-pe c3-sx-px 74.3 96.46 SOURCE3 3 1.2587 1.3351 c3-sx-py 74.1 95.67 SOURCE3 1 0.0000 0.0000 c3-sx-sx 57.2 91.47 SOURCE3 4 1.9919 1.9919 c3-sx-sy 58.7 95.47 SOURCE3 3 2.6797 2.8422 ca-sx-ca 62.6 95.21 SOURCE3 1 0.0000 0.0000 ca-sx-o 65.3 106.92 SOURCE3 3 0.3800 0.4031 ce-sx-ce 63.0 94.96 SOURCE3 1 0.0000 0.0000 cf-sx-cf 63.0 94.96 SOURCE3 1 same as ce-sx-ce ce-sx-o 65.4 107.47 SOURCE3 5 0.3064 0.3128 cf-sx-o 65.4 107.47 SOURCE3 5 same as ce-sx-o ne-sx-ne 66.4 90.17 SOURCE3 1 0.0000 0.0000 nf-sx-nf 66.4 90.17 SOURCE3 1 same as ne-sx-ne ne-sx-o 65.4 109.20 SOURCE3 7 1.3979 1.4542 nf-sx-o 65.4 109.20 SOURCE3 7 same as ne-sx-o o -sx-pe 77.0 106.43 SOURCE3 9 2.1093 2.8345 o -sx-pf 77.0 106.43 SOURCE3 9 same as o -sx-pe o -sx-px 75.2 104.77 SOURCE3 3 1.8677 1.9810 o -sx-py 73.1 109.13 SOURCE3 7 5.2928 5.6840 o -sx-sx 55.7 104.65 SOURCE3 6 2.8778 3.0524 o -sx-sy 59.4 103.41 SOURCE3 5 0.7671 0.9618 pe-sx-pe 99.2 92.62 SOURCE3 1 0.0000 0.0000 pf-sx-pf 99.2 92.62 SOURCE3 1 same as pe-sx-pe py-sx-py 110.1 69.23 SOURCE3 3 16.4184 17.4143 sx-sx-sx 58.6 84.90 SOURCE3 1 0.0000 0.0000 sy-sx-sy 59.2 93.52 SOURCE3 1 0.0000 0.0000 c -sy-c 59.2 99.81 SOURCE3 1 0.0000 0.0000 c -sy-c3 60.1 101.25 SOURCE3 3 1.1172 1.1850 c -sy-o 64.1 107.23 SOURCE3 10 0.8191 0.8425 c3-sy-ca 60.9 103.17 SOURCE3 1 0.0000 0.0000 c3-sy-ce 60.8 103.81 SOURCE3 3 0.3175 0.3368 c3-sy-cf 60.8 103.81 SOURCE3 3 same as c3-sy-ce c3-sy-ne 63.0 103.12 SOURCE3 5 3.6732 4.1882 c3-sy-nf 63.0 103.12 SOURCE3 5 same as c3-sy-ne c3-sy-o 66.0 108.48 SOURCE3 62 0.7297 0.8576 c3-sy-pe 71.8 106.03 SOURCE3 6 2.3845 2.6117 c3-sy-pf 71.8 106.03 SOURCE3 6 same as c3-sy-pe c3-sy-px 71.7 103.62 SOURCE3 3 0.6673 0.7078 c3-sy-py 73.5 103.39 SOURCE3 3 0.4302 0.4563 c3-sy-sx 56.3 104.64 SOURCE3 3 4.3630 4.6276 c3-sy-sy 57.4 100.78 SOURCE3 4 1.1633 1.1633 ca-sy-ca 62.1 99.34 SOURCE3 3 4.9868 5.2893 ca-sy-nh 65.2 100.83 SOURCE3 1 0.0000 0.0000 ca-sy-o 65.8 108.73 SOURCE3 26 1.1018 1.2638 ca-sy-oh 65.7 101.84 SOURCE3 4 0.9524 1.1069 ca-sy-os 67.6 92.98 SOURCE3 1 0.0000 0.0000 ce-sy-ce 61.1 102.78 SOURCE3 1 0.0000 0.0000 cf-sy-cf 61.1 102.78 SOURCE3 1 same as ce-sy-ce ce-sy-o 66.4 107.25 SOURCE3 10 0.5364 0.5477 cf-sy-o 66.4 107.25 SOURCE3 10 same as ce-sy-o na-sy-na 67.7 98.04 SOURCE0 1 nc-sy-nc 75.2 98.04 SOURCE0 2 nd-sy-nd 75.2 98.04 SOURCE0 2 ne-sy-ne 66.6 98.62 SOURCE3 1 0.0000 0.0000 nf-sy-nf 66.6 98.62 SOURCE3 1 same as ne-sy-ne ne-sy-o 68.9 107.06 SOURCE3 14 2.1834 2.2705 nf-sy-o 68.9 107.06 SOURCE3 14 same as ne-sy-o nh-sy-o 70.9 108.46 SOURCE3 2 0.0000 0.0000 o -sy-o 72.4 121.88 SOURCE3 46 0.7319 0.9495 o -sy-oh 72.7 106.93 SOURCE3 8 0.6101 0.7424 o -sy-os 70.6 107.62 SOURCE3 2 0.0000 0.0000 o -sy-pe 75.4 106.90 SOURCE3 12 1.4233 1.4524 o -sy-pf 75.4 106.90 SOURCE3 12 same as o -sy-pe o -sy-px 74.4 106.17 SOURCE3 6 0.6656 0.7059 o -sy-py 76.5 106.67 SOURCE3 10 0.6188 0.6478 o -sy-sx 58.6 106.33 SOURCE3 10 1.9984 2.0456 o -sy-sy 58.8 106.19 SOURCE3 12 0.1653 0.1754 py-sy-py 92.8 104.49 SOURCE3 1 0.0000 0.0000 sx-sy-sx 56.7 101.99 SOURCE3 1 0.0000 0.0000 sy-sy-sy 56.5 103.29 SOURCE3 1 0.0000 0.0000 br-n1-c1 51.1 180.00 HF/6-31G* c1-n1-c1 64.9 179.92 HF/6-31G* c1-n1-c2 60.2 177.73 HF/6-31G* c1-n1-c3 59.9 180.00 HF/6-31G* c1-n1-ca 59.9 179.99 HF/6-31G* c1-n1-cl 50.1 179.95 HF/6-31G* c1-n1-f 55.9 179.96 HF/6-31G* c1-n1-hn 45.6 179.98 HF/6-31G* c1-n1-i 46.2 179.95 HF/6-31G* c1-n1-n1 66.9 180.00 HF/6-31G* c1-n1-n2 65.7 171.56 HF/6-31G* c1-n1-n3 60.7 175.59 HF/6-31G* c1-n1-n4 59.7 179.69 HF/6-31G* c1-n1-na 59.9 180.00 HF/6-31G* c1-n1-nh 60.9 176.35 HF/6-31G* c1-n1-o 62.6 179.95 HF/6-31G* c1-n1-oh 62.9 174.31 HF/6-31G* c1-n1-os 62.2 176.61 HF/6-31G* c1-n1-p2 83.5 172.83 HF/6-31G* c1-n1-p3 68.7 173.51 HF/6-31G* c1-n1-p4 68.7 173.64 HF/6-31G* c1-n1-p5 71.5 177.28 HF/6-31G* c1-n1-s 53.3 179.99 HF/6-31G* c1-n1-s2 60.3 178.11 HF/6-31G* c1-n1-s4 55.2 169.60 HF/6-31G* c1-n1-s6 61.8 175.92 HF/6-31G* c1-n1-sh 55.7 174.25 HF/6-31G* c1-n1-ss 55.4 176.06 HF/6-31G* c1-ng-ng 51.9 179.97 HF/6-31G* c2-c1-n1 63.1 180.00 HF/6-31G* c2-c2-n1 71.7 122.98 HF/6-31G* c2-n1-n1 61.6 180.00 HF/6-31G* c2-n2-n1 75.5 115.09 HF/6-31G* c2-na-n1 66.3 124.81 HF/6-31G* c3-n1-n1 58.8 180.00 HF/6-31G* c3-os-n1 66.3 113.50 HF/6-31G* c3-ss-n1 65.9 98.44 HF/6-31G* ca-ca-n1 63.4 118.50 HF/6-31G* ca-n1-n1 59.0 180.00 HF/6-31G* ca-nh-n1 69.4 117.13 HF/6-31G* cl-n1-n1 51.4 179.94 HF/6-31G* f -n1-n1 57.4 179.93 HF/6-31G* h1-c3-n1 60.3 107.31 HF/6-31G* hn-n1-n1 47.1 179.91 HF/6-31G* hn-n3-n1 52.0 110.17 HF/6-31G* hn-n4-n1 51.8 109.39 HF/6-31G* hn-nh-n1 52.3 110.57 HF/6-31G* ho-oh-n1 52.5 107.81 HF/6-31G* hp-p3-n1 31.3 92.98 HF/6-31G* hp-p4-n1 30.5 99.91 HF/6-31G* hp-p5-n1 31.1 101.32 HF/6-31G* hs-s4-n1 51.2 90.51 HF/6-31G* hs-s6-n1 54.7 97.27 HF/6-31G* hs-sh-n1 51.7 93.51 HF/6-31G* i -n1-n1 47.3 179.94 HF/6-31G* n1-n1-n1 69.0 179.97 HF/6-31G* n1-n1-n2 67.7 171.57 HF/6-31G* n1-n1-n3 62.5 175.09 HF/6-31G* n1-n1-n4 61.3 179.91 HF/6-31G* n1-n1-na 61.6 179.97 HF/6-31G* n1-n1-nh 62.7 176.00 HF/6-31G* n1-n1-o 64.4 179.94 HF/6-31G* n1-n1-oh 64.8 173.77 HF/6-31G* n1-n1-os 64.0 176.12 HF/6-31G* n1-n1-p2 69.4 174.71 HF/6-31G* n1-n1-p3 70.2 174.27 HF/6-31G* n1-n1-s 54.6 179.96 HF/6-31G* n1-n1-sh 57.0 175.07 HF/6-31G* n1-n1-ss 56.9 175.61 HF/6-31G* n1-p4-o 49.7 114.59 HF/6-31G* n1-p5-o 44.7 113.78 HF/6-31G* n1-s2-o 73.1 108.46 HF/6-31G* n1-s4-o 70.2 110.09 HF/6-31G* n1-s6-o 78.8 107.52 HF/6-31G* n1-c1-n1 70.2 180.00 HF/6-31G* n1-c2-n1 73.6 124.15 HF/6-31G* n1-c3-n1 80.0 105.07 HF/6-31G* n1-ca-n1 75.8 117.03 HF/6-31G* n1-n2-n1 80.8 112.00 HF/6-31G* n1-n3-n1 72.4 113.21 HF/6-31G* n1-n4-n1 72.7 110.67 HF/6-31G* n1-no-o 73.8 115.00 HF/6-31G* n1-nh-n1 75.1 106.71 HF/6-31G* n1-os-n1 70.3 117.79 HF/6-31G* n1-ss-n1 73.1 96.96 HF/6-31G* n1-s4-n1 72.4 94.02 HF/6-31G* n1-s6-n1 83.7 95.52 HF/6-31G* n1-p2-n1 46.5 86.22 HF/6-31G* n1-p3-n1 45.9 90.44 HF/6-31G* n1-p4-n1 43.5 100.61 HF/6-31G* n1-p5-n1 45.8 101.55 HF/6-31G* o -c1-o 69.3 180.00 Guess c3-c1-c3 51.7 180.00 Guess ca-c1-ca 52.8 180.00 Guess f -c1-f 58.2 180.00 Guess cl-c1-cl 46.6 180.00 Guess br-c1-br 57.8 180.00 Guess i -c1-i 53.4 180.00 Guess s -c1-s 54.6 180.00 Guess s2-c1-s2 55.8 180.00 Guess s4-c1-s4 51.0 180.00 Guess s6-c1-s6 51.7 180.00 Guess sh-c1-sh 53.0 180.00 Guess ss-c1-ss 53.0 180.00 Guess oh-c1-oh 60.9 180.00 Guess os-c1-os 61.0 180.00 Guess p2-c1-p2 80.6 180.00 Guess p3-c1-p3 79.7 180.00 Guess p4-c1-p4 79.7 180.00 Guess p5-c1-p5 81.4 180.00 Guess n -c1-n 60.0 180.00 Guess n2-c1-n2 66.0 180.00 Guess n3-c1-n3 57.4 180.00 Guess n4-c1-n4 56.3 180.00 Guess nh-c1-nh 59.0 180.00 Guess no-c1-no 56.8 180.00 Guess na-c1-na 58.6 180.00 Guess na-c1-na 58.6 180.00 Guess na-c1-na 58.6 180.00 Guess X -C -C -X 4 14.50 180.0 2. Junmei et al, 1999 X -C -CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6 X -C -CB-X 4 12.00 180.0 2. intrpol.bsd.on C6H6 X -C -CM-X 4 8.70 180.0 2. intrpol.bsd.on C6H6 X -C -CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -C -N -X 4 10.00 180.0 2. AA,NMA X -C -N*-X 4 5.80 180.0 2. JCC,7,(1986),230 X -C -NA-X 4 5.40 180.0 2. JCC,7,(1986),230 X -C -NC-X 2 8.00 180.0 2. JCC,7,(1986),230 X -C -O -X 4 11.20 180.0 2. Junmei et al, 1999 X -C -OH-X 2 4.60 180.0 2. Junmei et al, 1999 X -C -OS-X 2 5.40 180.0 2. Junmei et al, 1999 X -CA-CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6 X -CA-CB-X 4 14.00 180.0 2. intrpol.bsd.on C6H6 X -CA-CM-X 4 10.20 180.0 2. intrpol.bsd.on C6H6 X -CA-CN-X 4 14.50 180.0 2. reinterpolated 93' X -CA-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CA-N2-X 4 9.60 180.0 2. reinterpolated 93' X -CA-NA-X 4 6.00 180.0 2. JCC,7,(1986),230 X -CA-NC-X 2 9.60 180.0 2. JCC,7,(1986),230 X -CA-OH-X 2 1.80 180.0 2. Junmei et al, 99 X -CB-CB-X 4 21.80 180.0 2. intrpol.bsd.on C6H6 X -CB-CN-X 4 12.00 180.0 2. reinterpolated 93' X -CB-N*-X 4 6.60 180.0 2. JCC,7,(1986),230 X -CB-NB-X 2 5.10 180.0 2. JCC,7,(1986),230 X -CB-NC-X 2 8.30 180.0 2. JCC,7,(1986),230 X -CC-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CC-CV-X 4 20.60 180.0 2. intrpol.bsd.on C6H6 X -CC-CW-X 4 21.50 180.0 2. intrpol.bsd.on C6H6 X -CC-NA-X 4 5.60 180.0 2. JCC,7,(1986),230 X -CC-NB-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CD-CD-X 4 4.00 180.0 2. Junmei et al, 1999 X -CD-CT-X 6 0.00 0.0 2. Junmei et al, 1999 X -CD-CM-X 4 26.60 180.0 2. Junmei et al, 1999 X -CK-N*-X 4 6.80 180.0 2. JCC,7,(1986),230 X -CK-NB-X 2 20.00 180.0 2. JCC,7,(1986),230 X -CM-CM-X 4 26.60 180.0 2. intrpol.bsd.on C6H6 X -CM-CT-X 6 0.00 0.0 3. JCC,7,(1986),230 X -CM-N*-X 4 7.40 180.0 2. JCC,7,(1986),230 X -CM-OS-X 2 2.10 180.0 2. Junmei et al, 1999 X -CN-NA-X 4 6.10 180.0 2. reinterpolated 93' X -CQ-NC-X 2 13.60 180.0 2. JCC,7,(1986),230 X -CT-CT-X 9 1.40 0.0 3. JCC,7,(1986),230 X -CT-CY-X 3 0.00 0.0 1. Junmei et al, 1999 X -CT-CZ-X 3 0.00 0.0 1. Junmei et al, 1999 X -CT-N -X 6 0.00 0.0 2. JCC,7,(1986),230 X -CT-N*-X 6 0.00 0.0 2. JCC,7,(1986),230 X -CT-N2-X 6 0.00 0.0 3. JCC,7,(1986),230 X -CT-NT-X 6 1.80 0.0 3. Junmei et al, 1999 X -CT-N3-X 9 1.40 0.0 3. JCC,7,(1986),230 X -CT-OH-X 3 0.50 0.0 3. JCC,7,(1986),230 X -CT-OS-X 3 1.15 0.0 3. JCC,7,(1986),230 X -CT-S -X 3 1.00 0.0 3. JCC,7,(1986),230 X -CT-SH-X 3 0.75 0.0 3. JCC,7,(1986),230 X -C*-CB-X 4 6.70 180.0 2. intrpol.bsd.onC6H6aa X -C*-CT-X 6 0.00 0.0 2. JCC,7,(1986),230 X -C*-CW-X 4 26.10 180.0 2. intrpol.bsd.on C6H6 X -CR-NA-X 4 9.30 180.0 2. JCC,7,(1986),230 X -CR-NB-X 2 10.00 180.0 2. JCC,7,(1986),230 X -CV-NB-X 2 4.80 180.0 2. JCC,7,(1986),230 X -CW-NA-X 4 6.00 180.0 2. JCC,7,(1986),230 X -OH-P -X 3 0.75 0.0 3. JCC,7,(1986),230 X -OS-P -X 3 0.75 0.0 3. JCC,7,(1986),230 N -CT-C -N 1 1.700 180.000 -1. N -CT-C -N 1 2.000 180.000 2. C -N -CT-C 1 0.850 180.000 -2. C -N -CT-C 1 0.800 0.000 1. CT-CT-N -C 1 0.50 180.0 -4. phi,psi,parm94 CT-CT-N -C 1 0.15 180.0 -3. phi,psi,parm94 CT-CT-N -C 1 0.53 0.0 1. phi,psi,parm94 CT-CT-C -N 1 0.100 0.0 -4. phi,psi,parm94 CT-CT-C -N 1 0.07 0.0 2. phi,psi,parm94 H -N -C -O 1 2.50 180.0 -2. JCC,7,(1986),230 H -N -C -O 1 2.00 0.0 1. J.C.cistrans-NMA DE CT-S -S -CT 1 3.50 0.0 -2. JCC,7,(1986),230 CT-S -S -CT 1 0.60 0.0 3. JCC,7,(1986),230 OH-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230 OH-P -OS-CT 1 1.20 0.0 2. gg> ene.631g*/mp2 OS-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230 OS-P -OS-CT 1 1.20 0.0 2. gg> ene.631g*/mp2 H1-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999 H1-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999 HC-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999 HC-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999 HC-CT-CT-HC 1 0.15 0.0 3. Junmei et al, 1999 HC-CT-CT-CT 1 0.16 0.0 3. Junmei et al, 1999 HC-CT-CM-CM 1 0.38 180.0 -3. Junmei et al, 1999 HC-CT-CM-CM 1 1.15 0.0 1. Junmei et al, 1999 HO-OH-CT-CT 1 0.16 0.0 -3. Junmei et al, 1999 HO-OH-CT-CT 1 0.25 0.0 1. Junmei et al, 1999 HO-OH-C -O 1 2.30 180.0 -2. Junmei et al, 1999 HO-OH-C -O 1 1.90 0.0 1. Junmei et al, 1999 CM-CM-C -O 1 2.175 180.0 -2. Junmei et al, 1999 CM-CM-C -O 1 0.30 0.0 3. Junmei et al, 1999 CT-CM-CM-CT 1 6.65 180.0 -2. Junmei et al, 1999 CT-CM-CM-CT 1 1.90 180.0 1. Junmei et al, 1999 CT-CT-CT-CT 1 0.18 0.0 -3. Junmei et al, 1999 CT-CT-CT-CT 1 0.25 180.0 -2. Junmei et al, 1999 CT-CT-CT-CT 1 0.20 180.0 1. Junmei et al, 1999 CT-CT-NT-CT 1 0.30 0.0 -3. Junmei et al, 1999 CT-CT-NT-CT 1 0.48 180.0 2. Junmei et al, 1999 CT-CT-OS-CT 1 0.383 0.0 -3. CT-CT-OS-CT 1 0.1 180.0 2. CT-CT-OS-C 1 0.383 0.0 -3. Junmei et al, 1999 CT-CT-OS-C 1 0.80 180.0 1. Junmei et al, 1999 CT-OS-CT-OS 1 0.10 0.0 -3. Junmei et al, 1999 CT-OS-CT-OS 1 0.85 180.0 -2. Junmei et al, 1999 CT-OS-CT-OS 1 1.35 180.0 1. Junmei et al, 1999 CT-OS-CT-N* 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK CT-OS-CT-N* 1 0.65 0.0 2. Piotr et al. CT-CZ-CZ-HZ 1 0.00 0.0 1. Junmei et al, 1999 O -C -OS-CT 1 2.70 180.0 -2. Junmei et al, 1999 O -C -OS-CT 1 1.40 180.0 1. Junmei et al, 1999 OS-CT-N*-CK 1 0.00 000.0 -2. parm98, TC,PC,PAK OS-CT-N*-CK 1 2.50 0.0 1. parm98, TC,PC,PAK OS-CT-N*-CM 1 0.00 000.0 -2. parm98, TC,PC,PAK OS-CT-N*-CM 1 2.50 0.0 1. parm98, TC,PC,PAK OS-CT-CT-OS 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-CT-CT-OS 1 1.175 0.0 2. Piotr et al. OS-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OS-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK OH-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK OH-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK F -CT-CT-F 1 1.20 180.0 1. Junmei et al, 1999 Cl-CT-CT-Cl 1 0.45 180.0 1. Junmei et al, 1999 Br-CT-CT-Br 1 0.00 180.0 1. Junmei et al, 1999 H1-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999 H1-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999 H1-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999 HC-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999 HC-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999 HC-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999 H1-CT-NT-LP 1 0.000 0.000 3.000 CT-CT-NT-LP 1 0.000 0.000 3.000 CT-C -N -LP 1 0.000 180.000 2.000 O -C -N -LP 1 0.000 180.000 2.000 H1-CT-OH-LP 1 0.000 0.000 3.000 CT-CT-OH-LP 1 0.000 0.000 3.000 H1-CT-OS-LP 1 0.000 0.000 3.000 H2-CT-OS-LP 1 0.000 0.000 3.000 CT-CT-OS-LP 1 0.000 0.000 3.000 CM-CM-OS-LP 1 0.000 180.000 2.000 HA-CM-OS-LP 1 0.000 180.000 2.000 H4-CM-OS-LP 1 0.000 180.000 2.000 X -c -c -X 4 1.200 180.000 2.000 X -c -c1-X 2 0.000 180.000 2.000 X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X X -c -ch-X 2 0.000 180.000 2.000 X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -c -cc-X 4 11.500 180.000 2.000 statistic value X -c -cd-X 4 11.500 180.000 2.000 statistic value X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh) X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X X -c -ne-X 2 0.400 180.000 2.000 single bond X -c -nf-X 2 0.400 180.000 2.000 single bond X -c -na-X 4 5.800 180.000 -2.000 X -c -na-X 4 1.400 180.000 4.000 X -c -no-X 4 1.800 180.000 2.000 X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999 X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999 X -c -pc-X 2 4.000 180.000 2.000 estimated X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X X -c -pc-X 2 4.000 180.000 2.000 estimated X -c -pd-X 2 4.000 180.000 2.000 estimated X -c -pe-X 2 0.000 180.000 2.000 single bond X -c -pf-X 2 0.000 180.000 2.000 single bond X -c -p3-X 4 6.200 180.000 2.000 X -c -p4-X 4 5.400 180.000 2.000 X -c -px-X 4 5.400 180.000 2.000 X -c -p5-X 4 4.000 0.000 2.000 X -c -py-X 4 4.000 0.000 2.000 X -c -sh-X 2 4.500 180.000 2.000 X -c -ss-X 2 6.200 180.000 2.000 X -c -s4-X 4 0.800 180.000 2.000 X -c -sx-X 4 0.800 180.000 2.000 X -c -s6-X 6 3.000 0.000 2.000 X -c -sy-X 6 3.000 0.000 2.000 X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-c2-X 2 0.000 180.000 2.000 X -c1-c3-X 3 0.000 180.000 2.000 X -c1-ca-X 2 0.000 180.000 2.000 X -c1-cb-X 2 0.000 180.000 2.000 X -c1-cc-X 2 0.000 180.000 2.000 X -c1-cd-X 2 0.000 180.000 2.000 X -c1-ce-X 2 0.000 180.000 2.000 X -c1-cf-X 2 0.000 180.000 2.000 X -c1-cu-X 2 0.000 180.000 2.000 X -c1-cv-X 2 0.000 180.000 2.000 X -c1-cx-X 3 0.000 180.000 2.000 X -c1-cy-X 3 0.000 180.000 2.000 X -c1-n -X 2 0.000 180.000 2.000 X -c1-n2-X 1 0.000 180.000 2.000 X -c1-n3-X 2 0.000 180.000 2.000 X -c1-n4-X 3 0.000 180.000 2.000 X -c1-na-X 2 0.000 180.000 2.000 X -c1-nb-X 2 0.000 180.000 2.000 X -c1-nc-X 2 0.000 180.000 2.000 X -c1-nd-X 2 0.000 180.000 2.000 X -c1-ne-X 2 0.000 180.000 2.000 X -c1-nf-X 2 0.000 180.000 2.000 X -c1-nh-X 2 0.000 180.000 2.000 X -c1-no-X 2 0.000 180.000 2.000 X -c1-oh-X 1 0.000 180.000 2.000 X -c1-os-X 1 0.000 180.000 2.000 X -c1-p2-X 1 0.000 180.000 2.000 X -c1-pb-X 1 0.000 180.000 2.000 X -c1-pc-X 1 0.000 180.000 2.000 X -c1-pd-X 1 0.000 180.000 2.000 X -c1-pe-X 1 0.000 180.000 2.000 X -c1-pf-X 1 0.000 180.000 2.000 X -c1-p3-X 2 0.000 180.000 2.000 X -c1-p4-X 2 0.000 180.000 2.000 X -c1-px-X 2 0.000 180.000 2.000 X -c1-p5-X 3 0.000 180.000 2.000 X -c1-py-X 3 0.000 180.000 2.000 X -c1-s2-X 1 0.000 180.000 2.000 X -c1-sh-X 1 0.000 180.000 2.000 X -c1-ss-X 1 0.000 180.000 2.000 X -c1-s4-X 2 0.000 180.000 2.000 X -c1-sx-X 2 0.000 180.000 2.000 X -c1-s6-X 3 0.000 180.000 2.000 X -c1-sy-X 3 0.000 180.000 2.000 X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94 X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94 X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94 X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6 X -c2-n -X 4 2.600 180.000 2.000 X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99 X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99 X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99 X -ce-ne-X 2 1.600 180.000 2.000 single bond X -cf-nf-X 2 1.600 180.000 2.000 single bond X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94 X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94 X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94 X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94 X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94 X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94 X -c2-n3-X 4 1.200 180.000 2.000 intrpol. X -c2-n4-X 6 0.000 180.000 3.000 intrpol. X -c2-na-X 4 2.500 180.000 2.000 X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94 X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94 X -c2-nh-X 4 2.700 180.000 2.000 X -c2-no-X 4 3.000 180.000 2.000 X -c2-oh-X 2 2.100 180.000 2.000 parm99 X -c2-os-X 2 2.100 180.000 2.000 parm99 X -c2-p2-X 2 13.300 180.000 2.000 double bond X -c2-pe-X 2 13.300 180.000 2.000 double bond X -c2-pf-X 2 13.300 180.000 2.000 double bond X -ce-pf-X 2 13.300 180.000 2.000 double bond X -ce-pe-X 2 1.900 180.000 2.000 single bond X -cf-pf-X 2 1.900 180.000 2.000 single bond X -c2-pc-X 2 9.500 180.000 2.000 estimated X -c2-pd-X 2 9.500 180.000 2.000 estimated X -cc-pc-X 2 9.500 180.000 2.000 estimated X -cc-pd-X 2 9.500 180.000 2.000 estimated X -cd-pc-X 2 9.500 180.000 2.000 estimated X -cd-pd-X 2 9.500 180.000 2.000 estimated X -c2-p3-X 4 1.800 180.000 2.000 X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -c2-px-X 4 1.300 0.000 2.000 X -ce-px-X 4 1.300 0.000 2.000 X -cf-px-X 4 1.300 0.000 2.000 X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -c2-py-X 6 8.600 180.000 2.000 X -ce-py-X 6 8.600 180.000 2.000 X -cf-py-X 6 8.600 180.000 2.000 X -c2-sh-X 2 1.000 180.000 2.000 X -c2-ss-X 2 2.200 180.000 2.000 X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -c2-sx-X 4 2.400 0.000 2.000 X -ce-sx-X 4 2.400 0.000 2.000 X -cf-sx-X 4 2.400 0.000 2.000 X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -c2-sy-X 6 7.600 180.000 2.000 X -ce-sy-X 6 7.600 180.000 2.000 X -cf-sy-X 6 7.600 180.000 2.000 X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230 X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999 X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230 X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230 X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230 X -c3-p2-X 3 0.800 180.000 2.000 X -c3-pe-X 3 0.800 180.000 2.000 X -c3-pf-X 3 0.800 180.000 2.000 X -c3-p3-X 6 0.800 0.000 3.000 X -c3-p4-X 6 0.800 0.000 3.000 X -c3-px-X 6 0.800 0.000 3.000 X -c3-p5-X 9 0.200 0.000 3.000 X -c3-py-X 9 0.200 0.000 3.000 X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230 X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230 X -c3-s4-X 6 1.200 0.000 3.000 X -c3-sx-X 6 1.200 0.000 3.000 X -c3-s6-X 9 1.300 0.000 3.000 X -c3-sy-X 9 1.300 0.000 3.000 X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol. X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol. X -ca-n -X 4 1.800 180.000 2.000 X -ca-n2-X 2 0.000 180.000 3.000 X -ca-ne-X 2 0.000 180.000 3.000 X -ca-nf-X 2 0.000 180.000 3.000 X -ca-n4-X 4 7.000 0.000 2.000 X -ca-na-X 4 1.200 180.000 2.000 X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nh-X 4 4.200 180.000 2.000 X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X X -ca-no-X 4 2.400 180.000 2.000 X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99 X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X X -ca-p2-X 2 1.200 180.000 2.000 X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol X -ca-p3-X 4 0.000 180.000 2.000 X -ca-p4-X 4 2.100 180.000 2.000 X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X X -ca-p5-X 6 8.800 180.000 2.000 X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X X -ca-sh-X 2 0.000 180.000 2.000 X -ca-ss-X 2 0.800 180.000 2.000 X -ca-s4-X 4 1.200 0.000 2.000 X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X X -ca-s6-X 6 7.800 180.000 2.000 X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94 X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94 X -n -n -X 4 4.600 0.000 2.000 X -n -n2-X 2 0.800 0.000 2.000 X -n -ne-X 2 0.800 0.000 2.000 X -n -nf-X 2 0.800 0.000 2.000 X -n -n3-X 4 4.300 0.000 2.000 X -n -n4-X 4 3.800 0.000 2.000 X -n -na-X 4 2.800 0.000 2.000 X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -nh-X 4 4.400 0.000 2.000 X -n -no-X 4 5.500 180.000 2.000 X -n -oh-X 2 3.000 0.000 2.000 X -n -os-X 2 2.200 0.000 2.000 X -n -p2-X 2 2.000 180.000 2.000 X -n -pe-X 2 2.000 180.000 2.000 X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -pd-X 2 2.000 180.000 2.000 X -n -p3-X 4 9.000 0.000 2.000 X -n -p4-X 4 1.300 0.000 2.000 X -n -px-X 4 1.300 0.000 2.000 X -n -p5-X 6 13.200 180.000 2.000 X -n -py-X 6 13.200 180.000 2.000 X -n -sh-X 2 2.200 0.000 2.000 X -n -ss-X 2 3.000 0.000 2.000 X -n -s4-X 4 6.000 0.000 3.000 X -n -sx-X 4 6.000 0.000 3.000 X -n -s6-X 6 6.600 180.000 2.000 X -n -sy-X 6 6.600 180.000 2.000 X -n1-c2-X 2 0.000 180.000 2.000 X -n1-c3-X 3 0.000 180.000 2.000 X -n1-ca-X 2 0.000 180.000 2.000 X -n1-cb-X 2 0.000 180.000 2.000 X -n1-cc-X 2 0.000 180.000 2.000 X -n1-cd-X 2 0.000 180.000 2.000 X -n1-ce-X 2 0.000 180.000 2.000 X -n1-cf-X 2 0.000 180.000 2.000 X -n1-cu-X 2 0.000 180.000 2.000 X -n1-cv-X 2 0.000 180.000 2.000 X -n1-cx-X 3 0.000 180.000 2.000 X -n1-cy-X 3 0.000 180.000 2.000 X -n1-n -X 2 0.000 180.000 2.000 X -n1-n1-X 1 0.000 180.000 2.000 X -n1-n2-X 1 0.000 180.000 2.000 X -n1-n3-X 2 0.000 180.000 2.000 X -n1-n4-X 3 0.000 180.000 2.000 X -n1-na-X 2 0.000 180.000 2.000 X -n1-nb-X 2 0.000 180.000 2.000 X -n1-nc-X 2 0.000 180.000 2.000 X -n1-nd-X 2 0.000 180.000 2.000 X -n1-ne-X 2 0.000 180.000 2.000 X -n1-nf-X 2 0.000 180.000 2.000 X -n1-nh-X 2 0.000 180.000 2.000 X -n1-no-X 2 0.000 180.000 2.000 X -n1-oh-X 1 0.000 180.000 2.000 X -n1-os-X 1 0.000 180.000 2.000 X -n1-p2-X 1 0.000 180.000 2.000 X -n1-pb-X 1 0.000 180.000 2.000 X -n1-pc-X 1 0.000 180.000 2.000 X -n1-pd-X 1 0.000 180.000 2.000 X -n1-pe-X 1 0.000 180.000 2.000 X -n1-pf-X 1 0.000 180.000 2.000 X -n1-p3-X 2 0.000 180.000 2.000 X -n1-p4-X 2 0.000 180.000 2.000 X -n1-px-X 2 0.000 180.000 2.000 X -n1-p5-X 3 0.000 180.000 2.000 X -n1-py-X 3 0.000 180.000 2.000 X -n1-s2-X 1 0.000 180.000 2.000 X -n1-sh-X 1 0.000 180.000 2.000 X -n1-ss-X 1 0.000 180.000 2.000 X -n1-s4-X 2 0.000 180.000 2.000 X -n1-sx-X 2 0.000 180.000 2.000 X -n1-s6-X 3 0.000 180.000 2.000 X -n1-sy-X 3 0.000 180.000 2.000 X -n2-n2-X 1 3.000 180.000 -2.000 double bond X -n2-n2-X 1 2.800 0.000 1.000 double bond X -n2-ne-X 1 3.000 180.000 -2.000 double bond X -n2-ne-X 1 2.800 0.000 1.000 double bond X -n2-nf-X 1 3.000 180.000 -2.000 double bond X -n2-nf-X 1 2.800 0.000 1.000 double bond X -ne-nf-X 1 3.000 180.000 -2.000 double bond X -ne-nf-X 1 2.800 0.000 1.000 double bond X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nc-X 1 2.800 0.000 1.000 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nd-X 1 2.800 0.000 1.000 X -n2-n3-X 2 12.200 180.000 2.000 X -ne-n3-X 2 12.200 180.000 2.000 X -nf-n3-X 2 12.200 180.000 2.000 X -n2-n4-X 3 24.000 180.000 2.000 X -ne-n4-X 3 24.000 180.000 2.000 X -nf-n4-X 3 24.000 180.000 2.000 X -n2-na-X 2 3.400 180.000 2.000 X -ne-na-X 2 3.400 180.000 2.000 X -nf-na-X 2 3.400 180.000 2.000 X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol. X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol. X -n2-nh-X 2 5.600 180.000 2.000 X -ne-nh-X 2 5.600 180.000 2.000 X -nf-nh-X 2 5.600 180.000 2.000 X -n2-no-X 2 1.500 180.000 2.000 X -ne-no-X 2 1.500 180.000 2.000 X -nf-no-X 2 1.500 180.000 2.000 X -n2-oh-X 1 3.200 180.000 2.000 X -ne-oh-X 1 3.200 180.000 2.000 X -nf-oh-X 1 3.200 180.000 2.000 X -n2-os-X 1 3.000 180.000 2.000 X -ne-os-X 1 3.000 180.000 2.000 X -nf-os-X 1 3.000 180.000 2.000 X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol. X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol. X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol. X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol. X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -ne-pe-X 1 0.600 0.000 1.000 single bond X -nf-pf-X 1 0.600 0.000 1.000 single bond X -n2-p3-X 2 4.200 180.000 2.000 X -n2-p4-X 2 13.300 180.000 2.000 estimated !!! X -ne-p4-X 2 13.300 180.000 2.000 estimated !!! X -nf-p4-X 2 13.300 180.000 2.000 estimated !!! X -n2-p5-X 3 20.000 180.000 2.000 estimated !!! X -ne-p5-X 3 3.000 180.000 3.000 X -nf-p5-X 3 3.000 180.000 3.000 X -ne-px-X 3 3.000 180.000 3.000 X -nf-px-X 3 3.000 180.000 3.000 X -n2-sh-X 1 2.100 180.000 2.000 X -ne-sh-X 1 2.100 180.000 2.000 X -nf-sh-X 1 2.100 180.000 2.000 X -n2-ss-X 1 2.800 180.000 -2.000 X -n2-ss-X 1 1.300 180.000 1.000 X -ne-ss-X 1 2.800 180.000 -2.000 X -ne-ss-X 1 1.300 180.000 1.000 X -nf-ss-X 1 2.800 180.000 -2.000 X -nf-ss-X 1 1.300 180.000 1.000 X -n2-s4-X 2 13.300 180.000 2.000 estimated !!! X -ne-sx-X 2 3.000 180.000 3.000 X -nf-sx-X 2 3.000 180.000 3.000 X -n2-s6-X 3 20.000 180.000 2.000 estimated !!! X -ne-sy-X 3 1.500 180.000 -3.000 X -ne-sy-X 3 20.400 180.000 1.000 X -nf-sy-X 3 1.500 180.000 -3.000 X -nf-sy-X 3 20.400 180.000 1.000 X -n3-n3-X 4 9.000 0.000 2.000 X -n3-n4-X 6 1.500 0.000 3.000 X -n3-na-X 4 6.400 0.000 2.000 X -n3-nh-X 4 7.600 0.000 2.000 X -n3-no-X 4 16.000 180.000 2.000 X -n3-oh-X 1 2.200 0.000 2.000 X -n3-os-X 1 1.800 0.000 2.000 X -n3-p2-X 2 6.400 180.000 2.000 X -n3-pe-X 2 6.400 180.000 2.000 X -n3-pf-X 2 6.400 180.000 2.000 X -n3-p3-X 4 9.400 0.000 2.000 X -n3-p4-X 4 8.400 180.000 2.000 X -n3-px-X 4 8.400 180.000 2.000 X -n3-p5-X 6 18.000 180.000 2.000 X -n3-py-X 6 18.000 180.000 2.000 X -n3-sh-X 1 3.100 0.000 2.000 X -n3-ss-X 1 2.600 0.000 2.000 X -n3-s4-X 4 15.000 0.000 2.000 X -n3-sx-X 4 15.000 0.000 2.000 X -n3-s6-X 6 18.800 0.000 2.000 X -n3-sy-X 6 18.800 0.000 2.000 X -n4-n4-X 9 1.700 0.000 3.000 X -n4-na-X 6 1.400 0.000 3.000 X -n4-nh-X 6 1.100 0.000 3.000 X -n4-no-X 6 0.500 180.000 3.000 X -n4-oh-X 3 1.000 0.000 3.000 X -n4-os-X 3 1.700 0.000 3.000 X -n4-p2-X 3 0.500 180.000 3.000 X -n4-pe-X 3 0.500 180.000 3.000 X -n4-pf-X 3 0.500 180.000 3.000 X -n4-p3-X 6 0.900 0.000 3.000 X -n4-p4-X 4 0.200 0.000 3.000 X -n4-px-X 4 0.200 0.000 3.000 X -n4-p5-X 9 0.800 0.000 3.000 X -n4-py-X 9 0.800 0.000 3.000 X -n4-sh-X 3 2.000 0.000 3.000 X -n4-ss-X 3 1.000 0.000 3.000 X -n4-s4-X 6 1.700 0.000 3.000 X -n4-sx-X 6 1.700 0.000 3.000 X -n4-s6-X 9 1.200 0.000 3.000 X -n4-sy-X 9 1.200 0.000 3.000 X -na-na-X 4 3.600 0.000 2.000 X -na-nh-X 4 4.800 0.000 2.000 X -na-no-X 4 24.000 180.000 2.000 X -na-oh-X 2 2.000 0.000 2.000 X -na-os-X 2 1.300 0.000 2.000 X -na-p2-X 1 1.000 180.000 2.000 X -na-pe-X 1 1.000 180.000 2.000 X -na-pf-X 1 1.000 180.000 2.000 X -na-p3-X 4 5.800 0.000 2.000 X -na-p4-X 4 4.400 0.000 3.000 X -na-px-X 4 4.400 0.000 3.000 X -na-p5-X 6 5.000 180.000 2.000 X -na-py-X 6 5.000 180.000 2.000 X -na-sh-X 2 3.600 0.000 2.000 X -na-ss-X 2 15.600 0.000 2.000 X -na-s4-X 4 4.200 0.000 2.000 X -na-sx-X 4 4.200 0.000 2.000 X -na-s6-X 6 22.000 180.000 2.000 X -na-sy-X 6 22.000 180.000 2.000 X -nh-nh-X 4 7.200 180.000 3.000 X -nh-no-X 4 10.200 180.000 2.000 X -nh-oh-X 2 3.000 0.000 2.000 X -nh-os-X 2 3.000 0.000 1.000 X -nh-p2-X 2 2.800 180.000 2.000 X -nh-pe-X 2 2.800 180.000 2.000 X -nh-pf-X 2 2.800 180.000 2.000 X -nh-p3-X 4 9.400 0.000 2.000 X -nh-p4-X 4 4.700 0.000 3.000 X -nh-px-X 4 4.700 0.000 3.000 X -nh-p5-X 6 4.800 0.000 2.000 X -nh-py-X 6 4.800 0.000 2.000 X -nh-sh-X 2 3.200 0.000 2.000 X -nh-ss-X 2 4.200 0.000 2.000 X -nh-s4-X 4 3.000 0.000 -2.000 X -nh-s4-X 4 0.400 180.000 3.000 X -nh-sx-X 4 3.000 0.000 -2.000 X -nh-sx-X 4 0.400 180.000 3.000 X -nh-s6-X 6 0.600 180.000 2.000 X -nh-sy-X 6 0.600 180.000 2.000 X -no-no-X 4 1.600 180.000 -4.000 X -no-no-X 4 7.200 180.000 2.000 X -no-oh-X 2 7.800 180.000 2.000 X -no-os-X 2 6.000 180.000 2.000 X -no-p2-X 1 0.300 180.000 2.000 X -no-pe-X 1 0.300 180.000 2.000 X -no-pf-X 1 0.300 180.000 2.000 X -no-p3-X 4 7.600 180.000 2.000 X -no-p4-X 4 2.300 180.000 2.000 X -no-px-X 4 2.300 180.000 2.000 X -no-p5-X 6 14.400 0.000 -2.000 X -no-p5-X 6 2.400 0.000 3.000 X -no-py-X 6 14.400 0.000 -2.000 X -no-py-X 6 2.400 0.000 3.000 X -no-sh-X 2 4.600 180.000 2.000 X -no-ss-X 2 5.400 180.000 2.000 X -no-s4-X 4 10.400 180.000 2.000 X -no-sx-X 4 10.400 180.000 2.000 X -no-s6-X 6 2.000 0.000 2.000 X -no-sy-X 6 2.000 0.000 2.000 X -oh-oh-X 1 1.600 0.000 2.000 X -oh-os-X 1 1.600 0.000 2.000 X -oh-p2-X 1 1.500 180.000 2.000 X -oh-pe-X 1 1.500 180.000 2.000 X -oh-pf-X 1 1.500 180.000 2.000 X -oh-p3-X 2 0.800 180.000 3.000 X -oh-p4-X 2 1.400 0.000 1.000 X -oh-px-X 2 1.400 0.000 1.000 X -oh-p5-X 3 1.600 0.000 3.000 X -oh-py-X 3 1.600 0.000 3.000 X -oh-sh-X 1 2.400 0.000 2.000 X -oh-ss-X 1 2.400 0.000 2.000 X -oh-s4-X 2 10.000 0.000 1.000 X -oh-sx-X 2 10.000 0.000 1.000 X -oh-s6-X 3 28.500 180.000 1.000 X -oh-sy-X 3 28.500 180.000 1.000 X -os-os-X 1 1.000 0.000 1.000 X -os-ss-X 1 2.200 0.000 2.000 X -os-sh-X 1 1.800 0.000 2.000 X -os-s4-X 2 3.300 0.000 3.000 X -os-sx-X 2 3.300 0.000 3.000 X -os-s6-X 3 3.600 180.000 2.000 X -os-sy-X 3 3.600 180.000 2.000 X -os-p2-X 1 3.000 180.000 -2.000 X -os-p2-X 1 2.000 180.000 1.000 X -os-pe-X 1 3.000 180.000 -2.000 X -os-pe-X 1 2.000 180.000 1.000 X -os-pf-X 1 3.000 180.000 -2.000 X -os-pf-X 1 2.000 180.000 1.000 X -os-p3-X 2 4.400 0.000 2.000 X -os-p4-X 2 2.100 180.000 2.000 X -os-px-X 2 2.100 180.000 2.000 X -os-p5-X 3 2.400 0.000 2.000 X -os-py-X 3 2.400 0.000 2.000 X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -pe-pe-X 1 1.200 180.000 2.000 single bond X -pf-pf-X 1 1.200 180.000 2.000 single bond X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol. X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol. X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol. X -p2-p3-X 2 2.400 0.000 1.000 X -pe-p3-X 2 2.400 0.000 1.000 X -pf-p3-X 2 2.400 0.000 1.000 X -p2-p4-X 2 13.300 180.000 2.000 estimated !!! X -pe-px-X 2 4.900 0.000 2.000 X -pf-px-X 2 4.900 0.000 2.000 X -p2-p5-X 3 20.000 180.000 2.000 estimated !!! X -pe-py-X 3 5.700 0.000 1.000 X -pf-py-X 3 5.700 0.000 1.000 X -p2-sh-X 1 1.400 180.000 2.000 X -pe-sh-X 1 1.400 180.000 2.000 X -pf-sh-X 1 1.400 180.000 2.000 X -p2-ss-X 1 1.400 180.000 2.000 X -pe-ss-X 1 1.400 180.000 2.000 X -pf-ss-X 1 1.400 180.000 2.000 X -p2-s4-X 2 13.300 180.000 2.000 estimated !!! X -pe-sx-X 2 3.000 0.000 2.000 X -pf-sx-X 2 3.000 0.000 2.000 X -p2-s6-X 3 20.000 180.000 2.000 estimated !!! X -pe-sy-X 3 1.200 180.000 3.000 X -pf-sy-X 3 1.200 180.000 3.000 X -p3-p3-X 4 2.000 0.000 3.000 X -p3-p4-X 4 3.600 0.000 1.000 X -p3-px-X 4 3.600 0.000 1.000 X -p3-p5-X 6 11.000 180.000 2.000 X -p3-py-X 6 11.000 180.000 2.000 X -p3-sh-X 2 9.200 0.000 2.000 X -p3-ss-X 2 2.300 0.000 3.000 X -p3-ss-X 2 2.300 0.000 3.000 X -p3-s4-X 4 15.400 0.000 2.000 X -p3-sx-X 4 15.400 0.000 2.000 X -p3-s6-X 6 1.600 0.000 3.000 X -p3-sy-X 6 1.600 0.000 3.000 X -p4-p4-X 4 26.600 180.000 2.000 estimated !!! X -px-px-X 4 5.800 180.000 2.000 X -p4-p5-X 6 39.900 180.000 2.000 estimated !!! X -px-py-X 6 1.900 180.000 2.000 X -p4-s4-X 4 26.600 180.000 2.000 estimated !!! X -px-sx-X 4 3.400 0.000 1.000 X -p4-s6-X 6 39.900 180.000 2.000 estimated !!! X -px-sy-X 6 0.700 0.000 3.000 X -p4-sh-X 2 0.500 180.000 1.000 X -px-sh-X 2 0.500 180.000 1.000 X -p4-ss-X 2 1.200 180.000 2.000 X -px-ss-X 2 1.200 180.000 2.000 X -p5-p5-X 9 60.000 180.000 2.000 estimated !!! X -py-py-X 9 5.400 0.000 2.000 X -p5-sh-X 3 0.900 0.000 3.000 X -py-sh-X 3 0.900 0.000 3.000 X -p5-ss-X 3 11.400 180.000 2.000 X -py-ss-X 3 11.400 180.000 2.000 X -p5-s4-X 6 40.000 180.000 2.000 estimated !!! X -py-sx-X 6 1.600 0.000 3.000 X -p5-s6-X 9 60.000 180.000 2.000 estimated !!! X -py-sy-X 9 2.500 0.000 3.000 X -sh-sh-X 1 5.600 0.000 3.000 X -sh-ss-X 1 5.300 0.000 3.000 X -sh-s4-X 2 1.400 0.000 3.000 X -sh-sx-X 2 1.400 0.000 3.000 X -sh-s6-X 3 14.000 180.000 2.000 X -sh-sy-X 3 14.000 180.000 2.000 X -ss-ss-X 1 0.000 0.000 3.000 X -ss-s4-X 2 0.600 0.000 3.000 X -ss-sx-X 2 0.600 0.000 3.000 X -ss-s6-X 3 9.200 180.000 2.000 X -ss-sy-X 3 9.200 180.000 2.000 X -s4-s4-X 4 26.600 180.000 2.000 estimated !!! X -sx-sx-X 4 2.500 0.000 3.000 X -s4-s6-X 6 40.000 180.000 2.000 estimated !!! X -sx-sy-X 6 26.000 180.000 2.000 X -s6-s6-X 9 60.000 180.000 2.000 estimated !!! X -sy-sy-X 9 1.400 180.000 2.000 c3-c -sh-hs 1 2.250 180.000 -2.000 c3-c -sh-hs 1 1.300 180.000 1.000 c2-c2-ss-c3 1 1.100 180.000 -2.000 c2-c2-ss-c3 1 0.700 180.000 3.000 c2-c2-n -c 1 0.650 180.000 -2.000 c2-c2-n -c 1 1.200 180.000 1.000 c -n -p2-c2 1 1.000 180.000 -2.000 c -n -p2-c2 1 1.900 180.000 1.000 n -c3-c -n 1 1.700 180.000 -1. n -c3-c -n 1 2.000 180.000 2. c -n -c3-c 1 0.850 180.000 -2. c -n -c3-c 1 0.800 0.000 1. c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 c2-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 c2-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 ce-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 ce-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 cf-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 cf-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 c3-n3-nh-ca 1 1.90 0.0 -2. c3-n3-nh-ca 1 1.90 0.0 3. c3-n3-p5-o 1 3.00 180.0 -2. c3-n3-p5-o 1 2.30 0.0 3. ca-nh-oh-ho 1 1.20 0.0 -1. ca-nh-oh-ho 2 3.00 0.0 2. oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999 hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999 hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999 hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999 ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999 ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999 ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999 ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999 c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999 c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999 c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999 c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999 c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999 c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999 c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999 c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999 c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999 c3-c3-os-c3 1 0.383 0.0 -3. c3-c3-os-c3 1 0.1 180.0 2. c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999 c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999 c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999 c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999 c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999 c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK c3-os-c3-na 1 0.65 0.0 2. Piotr et al. o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999 o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999 os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK os-c3-c3-os 1 1.175 0.0 2. Piotr et al. os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999 cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999 br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999 h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 X -X -C -O 10.5 180. 2. JCC,7,(1986),230 X -O2-C -O2 10.5 180. 2. JCC,7,(1986),230 X -X -N -H 1.0 180. 2. JCC,7,(1986),230 X -X -N2-H 1.0 180. 2. JCC,7,(1986),230 X -X -NA-H 1.0 180. 2. JCC,7,(1986),230 X -N2-CA-N2 10.5 180. 2. JCC,7,(1986),230 X -CT-N -CT 1.0 180. 2. JCC,7,(1986),230 X -X -CA-HA 1.1 180. 2. bsd.on C6H6 nmodes X -X -CW-H4 1.1 180. 2. X -X -CR-H5 1.1 180. 2. X -X -CV-H4 1.1 180. 2. X -X -CQ-H5 1.1 180. 2. X -X -CK-H5 1.1 180. 2. X -X -CM-H4 1.1 180. 2. X -X -CM-HA 1.1 180. 2. X -X -CA-H4 1.1 180. 2. bsd.on C6H6 nmodes X -X -CA-H5 1.1 180. 2. bsd.on C6H6 nmodes CK-CB-N*-CT 1.0 180. 2. CM-C -N*-CT 1.0 180. 2. dac guess, 9/94 CM-C -CM-CT 1.1 180. 2. CT-O -C -OH 10.5 180. 2. NA-CV-CC-CT 1.1 180. 2. NB-CW-CC-CT 1.1 180. 2. NA-CW-CC-CT 1.1 180. 2. CW-CB-C*-CT 1.1 180. 2. CA-CA-CA-CT 1.1 180. 2. C -CM-CM-CT 1.1 180. 2. dac guess, 9/94 NC-CM-CA-N2 1.1 180. 2. dac guess, 9/94 CB-NC-CA-N2 1.1 180. 2. dac, 10/94 NA-NC-CA-N2 1.1 180. 2. dac, 10/94 CA-CA-C -OH 1.1 180. 2. (not used in tyr!) CA-CA-CA-OH 1.1 180. 2. in tyr H5-O -C -OH 1.1 180. 2. Junmei et al.1999 H5-O -C -OS 1.1 180. 2. CM-CT-CM-HA 1.1 180. 2. Junmei et al.1999 CA-CA-CA-Br 1.1 180. 2. Junmei et al.1999 CM-H4-C -O 1.1 180. 2. Junmei et al.1999 C -CT-N -H 1.1 180. 2. Junmei et al.1999 C -CT-N -O 1.1 180. 2. Junmei et al.1999 X -o -c -o 1.1 180. 2. JCC,7,(1986),230 X -X -c -o 10.5 180. 2. JCC,7,(1986),230 X -X -cz-X 10.5 180. 2. Just for guadinium, Junmei 2006 X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes X -X -n -hn 1.1 180. 2. JCC,7,(1986),230 X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230 X -X -na-hn 1.1 180. 2. JCC,7,(1986),230 X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230 X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230 c -c2-c2-c3 1.1 180. 2. dac guess, 9/94 c -ca-ca-c3 1.1 180. 2. dac guess, 9/94 c -c3-n -hn 1.1 180. 2. Junmei et al.1999 c -c3-n -o 1.1 180. 2. Junmei et al.1999 c2-c2-na-c3 1.1 180. 2. c2-c -c2-c3 1.1 180. 2. c3-o -c -oh 1.1 180. 2. c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 c2-hc-c -o 1.1 180. 2. Junmei et al.1999 c3-o -c -oh 1.1 180. 2. c3-c2-c2-n2 1.1 180. 2. c3-c2-c2-na 1.1 180. 2. c3-ca-ca-n2 1.1 180. 2. c3-ca-ca-na 1.1 180. 2. ca-ca-ca-c2 1.1 180. 2. ca-ca-ca-c3 1.1 180. 2. ca-ca-ca-f 1.1 180. 2. Junmei et al.1999 ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999 ca-ca-ca-br 1.1 180. 2. Junmei et al.1999 ca-ca-ca-i 1.1 180. 2. Junmei et al.1999 ca-ca-c -oh 1.1 180. 2. (not used in tyr!) ca-ca-na-c3 1.1 180. 2. ca-c -ca-c3 1.1 180. 2. ca-hc-c -o 1.1 180. 2. Junmei et al.1999 ca-n2-ca-n2 1.1 180. 2. dac, 10/94 hc-o -c -oh 1.1 180. 2. Junmei et al.1999 hc-o -c -os 1.1 180. 2. n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 n2-ca-ca-c3 1.1 180. 2. n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 na-ca-ca-c3 1.1 180. 2. na-n2-ca-n2 1.1 180. 2. dac, 10/94 HW OW 0000. 0000. 4. flag for fast water N NA N2 N* NC NB NT NP NO NY C* CA CB CC CD CK CM CN CQ CR CV CW CX CY CZ MOD4 RE H 0.6000 0.0157 !Ferguson base pair geom. HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 HS 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP HC 1.4870 0.0157 OPLS H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 H3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 HP 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 HA 1.4590 0.0150 Spellmeyer H4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor H5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor HW 0.0000 0.0000 TIP3P water model HZ 1.4590 0.0150 H bonded to sp C (Howard et al JCC 16) O 1.6612 0.2100 OPLS O2 1.6612 0.2100 OPLS OW 1.7683 0.1520 TIP3P water model OH 1.7210 0.2104 OPLS OS 1.6837 0.1700 OPLS ether C* 1.9080 0.0860 Spellmeyer CT 1.9080 0.1094 Spellmeyer C 1.9080 0.0860 OPLS N 1.8240 0.1700 OPLS N3 1.8240 0.1700 OPLS NY 1.8240 0.1700 N in nitrile S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's SH 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's P 2.1000 0.2000 JCC,7,(1986),230; IM 2.47 0.1 Cl- Smith & Dang, JCP 1994,100:5,3757 Li 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted) IP 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted) Na 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted) K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021. (adapted) Rb 2.9560 0.00017 Rb+ Aqvist JPC 1990,94,8021. (adapted) Cs 3.3950 0.0000806 Cs+ Aqvist JPC 1990,94,8021. (adapted) MG 0.7926 0.8947 Mg2+ Aqvist JPC 1990,94,8021.(adapted) C0 1.7131 0.459789 Ca2+ Aqvist JPC 1990,94,8021.(adapted) Zn 1.10 0.0125 Zn2+, Merz,PAK, JACS,113,8262,(1991) F 1.75 0.061 Gough et al. JCC 13,(1992),963. Cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 Br 2.22 0.320 Junmei(?) I 2.35 0.40 JCC,7,(1986),230; IB 5.0 0.1 solvated ion for vacuum approximation LP 0.00 0.0000 lone pair h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor ha 1.4590 0.0150 Spellmeyer hc 1.4870 0.0157 OPLS hn 0.6000 0.0157 !Ferguson base pair geom. ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 hp 0.6000 0.0157 same to hs (be careful !) hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 o 1.6612 0.2100 OPLS oh 1.7210 0.2104 OPLS os 1.6837 0.1700 OPLS ether ow 1.7683 0.1520 TIP3P water model c 1.9080 0.0860 OPLS c1 1.9080 0.0860 cp C c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C c3 1.9080 0.1094 OPLS ca 1.9080 0.0860 OPLS cc 1.9080 0.0860 OPLS cd 1.9080 0.0860 OPLS ce 1.9080 0.0860 OPLS cf 1.9080 0.0860 OPLS cg 1.9080 0.0860 OPLS ch 1.9080 0.0860 OPLS cp 1.9080 0.0860 OPLS cq 1.9080 0.0860 OPLS cu 1.9080 0.0860 OPLS cv 1.9080 0.0860 OPLS cx 1.9080 0.0860 OPLS cy 1.9080 0.0860 OPLS cz 1.9080 0.0860 OPLS n 1.8240 0.1700 OPLS n1 1.8240 0.1700 OPLS n2 1.8240 0.1700 OPLS n3 1.8240 0.1700 OPLS n4 1.8240 0.1700 OPLS na 1.8240 0.1700 OPLS nb 1.8240 0.1700 OPLS nc 1.8240 0.1700 OPLS nd 1.8240 0.1700 OPLS ne 1.8240 0.1700 OPLS nf 1.8240 0.1700 OPLS nh 1.8240 0.1700 OPLS no 1.8240 0.1700 OPLS s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's p2 2.1000 0.2000 JCC,7,(1986),230; p3 2.1000 0.2000 JCC,7,(1986),230; p4 2.1000 0.2000 JCC,7,(1986),230; p5 2.1000 0.2000 JCC,7,(1986),230; pb 2.1000 0.2000 JCC,7,(1986),230; px 2.1000 0.2000 JCC,7,(1986),230; py 2.1000 0.2000 JCC,7,(1986),230; f 1.75 0.061 Gough et al. JCC 13,(1992),963. cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 br 2.22 0.320 Junmei i 2.35 0.40 JCC,7,(1986),230; END #################################################### Polarizabilities: Mg2+ 0.120 F- 0.9743 additional parameters of LP H1-CT-NT-LP 1 0.000 0.000 3.000 CT-CT-NT-LP 1 0.000 0.000 3.000 CT-C -N -LP 1 0.000 180.000 2.000 O -C -N -LP 1 0.000 180.000 2.000 H1-CT-OH-LP 1 0.000 0.000 3.000 CT-CT-OH-LP 1 0.000 0.000 3.000 H1-CT-OS-LP 1 0.000 0.000 3.000 H2-CT-OS-LP 1 0.000 0.000 3.000 CT-CT-OS-LP 1 0.000 0.000 3.000 CM-CM-OS-LP 1 0.000 180.000 2.000 HA-CM-OS-LP 1 0.000 180.000 2.000 H4-CM-OS-LP 1 0.000 180.000 2.000