6OG.frcmod remark goes here MASS O2 16.000 0.434 same as o P 30.970 1.538 same as p4 OS 16.000 0.465 same as os CT 12.010 0.878 same as c3 H1 1.008 0.135 same as hc HC 1.008 0.135 same as hc O 16.000 0.434 same as o H2 1.008 0.135 same as hc N* 14.010 0.530 same as na CB 12.010 0.360 same as c2 NC 14.010 0.530 same as n2 CQ 12.010 0.360 same as c2 N2 14.010 0.530 same as n3 H 1.008 0.161 same as hn CA 12.010 0.360 same as c2 NB 14.010 0.530 same as n2 CK 12.010 0.360 same as c2 H5 1.008 0.135 same as ha BOND O2-P 456.40 1.503 same as o -p4 P -OS 311.60 1.636 same as os-p4 OS-CT 301.50 1.439 same as c3-os CT-H1 337.30 1.092 same as c3-hc CT-CT 303.10 1.535 same as c3-c3 CT-O 422.60 1.335 same as c3-o CT-HC 337.30 1.092 same as c3-hc CT-H2 337.30 1.092 same as c3-hc CT-N* 334.70 1.456 same as c3-na N*-CB 411.10 1.391 same as c2-na N*-CK 411.10 1.391 same as c2-na CB-NC 431.60 1.376 same as cc-nc CB-CB 418.30 1.429 same as cc-cc NC-CQ 431.60 1.376 same as cc-nc CQ-N2 449.00 1.364 same as cc-nh N2-H 394.10 1.018 same as hn-n3 NC-CA 492.90 1.336 same as ca-nc CA-OS 392.60 1.357 same as c2-os CA-CB 411.70 1.434 same as ca-cc CB-NB 431.60 1.376 same as cc-nc NB-CK 431.60 1.376 same as cc-nc CK-H5 344.30 1.087 same as c2-ha ANGLE O2-P -O2 45.100 117.220 same as o -p4-o O2-P -OS 43.100 116.670 same as o -p4-os P -OS-CT 77.600 117.480 same as c3-os-p4 OS-CT-H1 50.900 108.700 same as hc-c3-os OS-CT-CT 67.800 108.420 same as c3-c3-os CT-CT-H1 46.400 110.050 same as c3-c3-hc CT-CT-CT 63.200 110.630 same as c3-c3-c3 H1-CT-H1 39.400 108.350 same as hc-c3-hc CT-CT-O 62.686 116.465 Calculated with empirical approach CT-OS-CT 62.100 113.410 same as c3-os-c3 CT-CT-HC 46.400 110.050 same as c3-c3-hc CT-CT-H2 46.400 110.050 same as c3-c3-hc CT-CT-N* 65.800 112.590 same as c3-c3-na HC-CT-HC 39.400 108.350 same as hc-c3-hc H1-CT-O 47.523 115.325 Calculated with empirical approach OS-CT-H2 50.900 108.700 same as hc-c3-os OS-CT-N* 71.200 109.190 same as na-c3-os CT-N*-CB 64.200 117.200 same as c2-na-c3 CT-N*-CK 64.200 117.200 same as c2-na-c3 H2-CT-N* 49.900 109.500 same as hc-c3-na N*-CB-NC 71.700 123.620 same as n2-c2-na N*-CB-CB 69.800 121.380 same as c2-c2-na N*-CK-NB 71.700 123.620 same as n2-c2-na N*-CK-H5 51.200 112.420 same as ha-c2-na CB-N*-CK 67.800 110.370 same as c2-na-c2 CB-NC-CQ 68.600 110.190 same as cc-nc-cc CB-CB-CA 67.700 111.040 same as ca-cc-cc CB-CB-NB 70.000 113.420 same as cc-cc-nc NC-CB-CB 70.000 113.420 same as cc-cc-nc NC-CQ-N2 73.900 111.940 same as nc-cc-nh NC-CQ-NC 68.100 123.870 same as ne-ce-ne CQ-N2-H 49.100 119.380 same as c2-n3-hn CQ-NC-CA 69.426 110.070 Calculated with empirical approach CQ-NC-CA 68.600 110.190 same as cc-nc-cc H -N2-H 41.300 107.130 same as hn-n3-hn NC-CA-OS 74.600 118.960 same as n2-c2-os NC-CA-CB 70.000 113.420 same as cc-cc-nc CA-OS-CT 64.200 112.090 same as c2-os-c3 CA-CB-NB 70.000 113.420 same as cc-cc-nc OS-CA-CB 71.200 121.430 same as c2-c2-os CB-NB-CK 68.600 110.190 same as cc-nc-cc NB-CK-H5 52.400 120.540 same as ha-c2-n2 DIHE O2-P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X P -OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X P -OS-CT-CT 1 0.383 0.000 3.000 same as X -c3-os-X OS-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-OS-CT 1 0.383 0.000 3.000 same as X -c3-os-X H1-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X CT-OS-CT-H2 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-N* 1 0.383 0.000 3.000 same as X -c3-os-X H1-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-OS-CT 1 0.383 0.000 3.000 same as X -c3-os-X CT-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CT-N*-CB 1 0.000 0.000 2.000 same as X -c3-na-X CT-CT-N*-CK 1 0.000 0.000 2.000 same as X -c3-na-X HC-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-O 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X HC-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X O -CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-N*-CB 1 0.000 0.000 2.000 same as X -c3-na-X OS-CT-N*-CK 1 0.000 0.000 2.000 same as X -c3-na-X CT-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CK-NB 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CK-H5 1 0.625 180.000 2.000 same as X -c2-na-X H2-CT-N*-CB 1 0.000 0.000 2.000 same as X -c3-na-X H2-CT-N*-CK 1 0.000 0.000 2.000 same as X -c3-na-X N*-CB-NC-CQ 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CB-CB-CA 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-NB 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CK-NB-CB 1 4.150 180.000 2.000 same as X -c2-n2-X CB-N*-CK-NB 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CK-H5 1 0.625 180.000 2.000 same as X -c2-na-X CB-NC-CQ-N2 1 4.750 180.000 2.000 same as X -cc-nc-X CB-NC-CQ-NC 1 4.750 180.000 2.000 same as X -cc-nc-X CB-CB-CA-NC 1 4.000 180.000 2.000 same as X -cc-cc-X CB-CB-CA-OS 1 6.650 180.000 2.000 same as X -c2-c2-X CB-CB-NB-CK 1 4.750 180.000 2.000 same as X -cc-nc-X NC-CB-N*-CK 1 0.625 180.000 2.000 same as X -c2-na-X NC-CB-CB-CA 1 4.000 180.000 2.000 same as X -cc-cc-X NC-CB-CB-NB 1 4.000 180.000 2.000 same as X -cc-cc-X NC-CQ-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X NC-CQ-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X CQ-NC-CB-CB 1 4.750 180.000 2.000 same as X -cc-nc-X CQ-NC-CA-OS 1 4.150 180.000 2.000 same as X -c2-n2-X CQ-NC-CA-CB 1 4.800 180.000 2.000 same as X -ca-nc-X N2-CQ-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X NC-CA-OS-CT 1 1.050 180.000 2.000 same as X -c2-os-X NC-CA-CB-NB 1 4.000 180.000 2.000 same as X -cc-cc-X CA-OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X CA-CB-NB-CK 1 4.750 180.000 2.000 same as X -cc-nc-X OS-CA-CB-NB 1 6.650 180.000 2.000 same as X -c2-c2-X CT-OS-CA-CB 1 1.050 180.000 2.000 same as X -c2-os-X CB-CB-N*-CK 1 0.625 180.000 2.000 same as X -c2-na-X CB-NB-CK-H5 1 4.750 180.000 2.000 same as X -cc-nc-X IMPROPER CB-CK-N*-CT 1.1 180.0 2.0 Using default value CB-N*-CB-NC 1.1 180.0 2.0 Using default value N2-NC-CQ-NC 1.1 180.0 2.0 Using default value CQ-H -N2-H 1.1 180.0 2.0 Using default value CB-NC-CA-OS 1.1 180.0 2.0 Using default value CA-CB-CB-NB 1.1 180.0 2.0 Using default value H5-N*-CK-NB 1.1 180.0 2.0 Using default value NONBON O2 1.6612 0.2100 same as o P 2.1000 0.2000 same as p4 OS 1.6837 0.1700 same as os CT 1.9080 0.1094 same as c3 H1 1.4870 0.0157 same as hc HC 1.4870 0.0157 same as hc O 1.6612 0.2100 same as o H2 1.4870 0.0157 same as hc N* 1.8240 0.1700 same as na CB 1.9080 0.0860 same as cc NC 1.8240 0.1700 same as nc CQ 1.9080 0.0860 same as cc N2 1.8240 0.1700 same as nh H 0.6000 0.0157 same as hn CA 1.9080 0.0860 same as ca NB 1.8240 0.1700 same as nc CK 1.9080 0.0860 same as cc H5 1.4870 0.0157 same as hc