Remark line goes here MASS N 14.010 0.530 same as n H 1.008 0.161 same as hn CT 12.010 0.878 same as c3 S 32.060 2.900 same as ss CM 12.010 0.360 same as ca HC 1.008 0.135 same as hc HA 1.008 0.135 same as ha H1 1.008 0.135 same as h1 C 12.010 0.616 same as c O 16.000 0.434 same as o BOND H -N 403.20 1.013 same as hn- n, penalty score= 0.0 CT-N 328.70 1.462 same as c3- n, penalty score= 0.0 CT-CT 300.90 1.538 same as c3-c3, penalty score= 0.0 CT-H1 330.60 1.097 same as c3-h1, penalty score= 0.0 C -CT 313.00 1.524 same as c-c3, penalty score= 0.0 CT-S 215.90 1.839 same as c3-ss, penalty score= 0.0 CM-CT 321.00 1.516 same as c3-ca, penalty score= 0.0 CM-CM 461.10 1.398 same as ca-ca, penalty score= 0.0 CM-HA 345.80 1.086 same as ca-ha, penalty score= 0.0 CT-HC 330.60 1.097 same as c3-hc, penalty score= 0.0 C -O 637.70 1.218 same as c- o, penalty score= 0.0 ANGLE CT-CT-N 65.900 111.610 same as c3-c3-n , penalty score= 0.0 H1-CT-N 49.800 108.880 same as h1-c3-n , penalty score= 0.0 C -CT-N 67.000 109.060 same as c -c3-n , penalty score= 0.0 CT-N -H 45.800 117.680 same as c3-n -hn, penalty score= 0.0 CT-CT-S 61.300 110.270 same as c3-c3-ss, penalty score= 0.0 CT-CT-H1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 CT-C -O 67.400 123.200 same as c3-c -o , penalty score= 0.0 C -CT-CT 63.300 111.040 same as c -c3-c3, penalty score= 0.0 CT-S -CT 60.200 99.240 same as c3-ss-c3, penalty score= 0.0 H1-CT-S 42.100 108.760 same as h1-c3-ss, penalty score= 0.0 CM-CT-S 61.300 111.020 same as ca-c3-ss, penalty score= 0.0 CM-CM-CT 63.500 120.770 same as c3-ca-ca, penalty score= 0.0 CT-CM-HA 45.818 116.275 Calculated using c3-c2-ha, penalty score= 36.0 CM-CT-H1 47.000 109.560 same as ca-c3-h1, penalty score= 0.0 CM-CM-HA 48.200 119.880 same as ca-ca-ha, penalty score= 0.0 CM-CT-HC 46.800 110.470 same as ca-c3-hc, penalty score= 0.0 CM-CT-CT 63.100 112.070 same as c3-c3-ca, penalty score= 0.0 CT-CM-CT 62.300 116.800 same as c3-ca-c3, penalty score= 0.0 HC-CT-HC 39.400 107.580 same as hc-c3-hc, penalty score= 0.0 CT-CT-HC 46.300 109.800 same as c3-c3-hc, penalty score= 0.0 H1-CT-H1 39.200 108.460 same as h1-c3-h1, penalty score= 0.0 C -CT-H1 47.000 108.220 same as c -c3-h1, penalty score= 0.0 DIHE N -CT-CT-S 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 O -C -CT-N 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 CT-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 H1-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 C -CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 CT-CT-S -CT 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0 O -C -CT-CT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 CM-CT-S -CT 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0 H1-CT-S -CT 3 1.000 0.000 3.000 same as X -c3-ss-X , penalty score= 0.0 CM-CM-CT-S 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 HA-CM-CT-S 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 CT-CM-CM-CT 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CM-CM-CT-HC 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 CM-CM-CT-CT 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 CM-CT-CT-CM 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CM-CT-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CM-CT-CT 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 CT-CM-CT-HC 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 HA-CM-CT-CT 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 CT-CM-CM-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 HA-CM-CT-HC 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 HC-CT-CT-HC 1 0.150 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0 CM-CM-CT-H1 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 HA-CM-CT-H1 6 0.000 0.000 2.000 same as X -c3-ca-X , penalty score= 0.0 H1-CT-CT-S 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 O -C -CT-H1 1 0.800 0.000 -1.000 same as h1-c3-c -o O -C -CT-H1 1 0.000 0.000 -2.000 same as h1-c3-c -o O -C -CT-H1 1 0.080 180.000 3.000 same as h1-c3-c -o , penalty score= 0.0 C -CT-CT-S 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C -CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 IMPROPER CM-CT-CM-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 6.0 (use general term)) CM-CT-CM-CT 1.1 180.0 2.0 Using the default value NONBON N 1.8240 0.1700 same as n H 0.6000 0.0157 same as hn CT 1.9080 0.1094 same as c3 S 2.0000 0.2500 same as ss CM 1.9080 0.0860 same as ca HC 1.4870 0.0157 same as hc HA 1.4590 0.0150 same as ha H1 1.3870 0.0157 same as h1 C 1.9080 0.0860 same as c O 1.6612 0.2100 same as o