remark goes here MASS P 30.970 1.538 same as p4 O 16.000 0.434 same as o OS 16.000 0.465 same as os CT 12.010 0.878 same as c3 H1 1.008 0.135 same as hc OH 16.000 0.465 same as oh HO 1.008 0.135 same as ho N* 14.010 0.530 same as na CK 12.010 0.360 same as c2 NB 14.010 0.530 same as n2 CB 12.010 0.360 same as c2 C 12.010 0.616 same as c NA 14.010 0.530 same as na CA 12.010 0.360 same as c2 N2 14.010 0.530 same as n3 H 1.008 0.161 same as hn NC 14.010 0.530 same as n2 H5 1.008 0.135 same as ha H2 1.008 0.135 same as hc BOND P -O 456.40 1.485 same as o -p4 Autocorrect P -OS 311.60 1.599 same as os-p4 Autocorrect OS-CT 301.50 1.438 same as c3-os Autocorrect CT-H1 337.30 1.074 same as c3-hc Autocorrect CT-CT 303.10 1.520 same as c3-c3 Autocorrect CT-N* 334.70 1.470 same as c3-na Autocorrect CT-H2 337.30 1.070 same as c3-hc Autocorrect CT-OH 314.10 1.417 same as c3-oh Autocorrect OH-HO 369.60 0.960 same as ho-oh Autocorrect N*-CK 411.10 1.374 same as c2-na Autocorrect N*-CB 411.10 1.353 same as c2-na Autocorrect CK-NB 431.60 1.280 same as cc-nc Autocorrect CK-H5 344.30 1.071 same as c2-ha Autocorrect NB-CB 431.60 1.376 same as cc-nc CB-C 449.90 1.435 same as c -c2 Autocorrect CB-CB 418.30 1.369 same as cc-cc Autocorrect C -O 648.00 1.194 same as c -o Autocorrect C -NA 424.00 1.415 same as c -na Autocorrect NA-CA 411.10 1.362 same as c2-na Autocorrect NA-H 406.60 0.998 same as hn-na Autocorrect CA-N2 449.00 1.355 same as ca-nh Autocorrect CA-NC 492.90 1.291 same as ca-nc Autocorrect N2-H 394.10 0.994 same as hn-n3 Autocorrect N2-CT 320.60 1.449 same as c3-n3 Autocorrect NC-CB 431.60 1.356 same as cc-nc Autocorrect ANGLE P -OS-CT 77.600 120.649 same as c3-os-p4 Autocorrect O -P -O 45.100 119.609 same as o -p4-o Autocorrect O -P -OS 43.100 108.430 same as o -p4-os Autocorrect OS-CT-H1 50.900 108.258 same as hc-c3-os Autocorrect OS-CT-CT 67.800 108.774 same as c3-c3-os Autocorrect CT-CT-H1 46.400 110.760 same as c3-c3-hc Autocorrect CT-CT-CT 63.200 105.422 same as c3-c3-c3 Autocorrect H1-CT-H1 39.400 111.720 same as hc-c3-hc Autocorrect CT-OS-CT 62.100 109.059 same as c3-os-c3 Autocorrect OS-CT-N* 71.200 109.368 same as na-c3-os Autocorrect OS-CT-H2 50.900 112.516 same as hc-c3-os Autocorrect CT-CT-OH 67.700 110.177 same as c3-c3-oh Autocorrect CT-N*-CK 64.200 127.767 same as c2-na-c3 Autocorrect CT-N*-CB 64.200 126.587 same as c2-na-c3 Autocorrect CT-CT-N* 65.800 112.365 same as c3-c3-na Autocorrect CT-CT-H2 46.400 109.574 same as c3-c3-hc Autocorrect CT-OH-HO 47.100 109.437 same as c3-oh-ho Autocorrect OH-CT-H1 51.100 106.094 same as hc-c3-oh Autocorrect N*-CT-H2 49.900 106.639 same as hc-c3-na Autocorrect N*-CK-NB 71.700 113.564 same as n2-c2-na Autocorrect N*-CK-H5 51.200 120.934 same as ha-c2-na Autocorrect N*-CB-CB 69.800 105.934 same as c2-c2-na Autocorrect N*-CB-NC 71.700 125.187 same as n2-c2-na Autocorrect CK-N*-CB 67.800 105.646 same as c2-na-c2 Autocorrect CK-NB-CB 68.600 104.422 same as cc-nc-cc Autocorrect NB-CK-H5 52.400 125.502 same as ha-c2-n2 Autocorrect NB-CB-C 69.987 130.918 Calculated with empirical approach Autocorrect NB-CB-CB 70.000 110.433 same as cc-cc-nc Autocorrect CB-C -O 72.800 131.213 same as c2-c -o Autocorrect CB-C -NA 69.516 109.672 Calculated with empirical approach Autocorrect CB-CB-NC 70.000 128.877 same as cc-cc-nc Autocorrect C -CB-CB 67.900 118.647 same as c -c2-c2 Autocorrect C -NA-CA 64.300 126.495 same as c -na-c2 Autocorrect C -NA-H 48.800 113.649 same as c -na-hn Autocorrect O -C -NA 75.000 119.115 same as na-c -o Autocorrect NA-CA-N2 73.125 116.091 Calculated with empirical approach Autocorrect NA-CA-NC 71.700 123.417 same as n2-c2-na Autocorrect CA-NA-H 47.600 119.749 same as c2-na-hn Autocorrect CA-N2-H 49.100 116.703 same as c2-n3-hn Autocorrect CA-N2-CT 62.820 120.926 Calculated with empirical approach Autocorrect CA-NC-CB 69.426 112.885 Calculated with empirical approach Autocorrect N2-CA-NC 72.800 120.482 same as nc-ca-nh Autocorrect N2-CT-H1 49.400 109.980 same as hc-c3-n3 Autocorrect H -N2-CT 47.100 116.640 same as c3-n3-hn Autocorrect DIHE 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 O -P -OS-CT 1 1.050 180.000 2.000 same as X -os-p4-X OS-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-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 CT-CT-OS-CT 1 0.383 0.000 3.000 same as X -c3-os-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 H1-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X CT-OS-CT-N* 1 0.383 0.000 3.000 same as X -c3-os-X CT-OS-CT-H2 1 0.383 0.000 3.000 same as X -c3-os-X CT-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-OH 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-N*-CK 1 0.300 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity OS-CT-N*-CB 1 0.300 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity CT-OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X CT-CT-OH-HO 1 0.167 0.000 3.000 same as X -c3-oh-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 CT-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CT-CT-N*-CK 1 0.300 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity CT-CT-N*-CB 1 0.300 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity OH-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X OH-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X HO-OH-CT-H1 1 0.167 0.000 3.000 same as X -c3-oh-X H1-CT-CT-N* 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-H2 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CK-NB-CB 1 4.150 180.000 2.000 same as X -c2-n2-X N*-CB-CB-NB 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-CB-C 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CB-NC-CA 1 4.150 180.000 2.000 same as X -c2-n2-X CK-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity CK-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CK-N*-CB-NC 1 0.625 180.000 2.000 same as X -c2-na-X CK-NB-CB-C 1 4.150 180.000 2.000 same as X -c2-n2-X CK-NB-CB-CB 1 4.750 180.000 2.000 same as X -cc-nc-X NB-CK-N*-CB 1 0.625 180.000 2.000 same as X -c2-na-X NB-CB-C -O 1 2.175 180.000 2.000 same as X -c -c2-X NB-CB-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X NB-CB-CB-NC 1 4.000 180.000 2.000 same as X -cc-cc-X CB-NB-CK-H5 1 4.750 180.000 2.000 same as X -cc-nc-X CB-C -NA-CA 1 2.000 180.000 2.000 same as X -c -na-X JSL removed 4 fold periodicity and changed force constant CB-C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X JSL removed 4 fold periodicity and changed force constant CB-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X C -CB-CB-NC 1 6.650 180.000 2.000 same as X -c2-c2-X C -NA-CA-N2 1 0.625 180.000 2.000 same as X -c2-na-X C -NA-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X O -C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X O -C -NA-CA 1 2.000 180.000 2.000 same as X -c -na-X JSL removed 4 fold periodicity and changed force constant O -C -NA-H 1 2.000 180.000 2.000 same as X -c -na-X JSL removed 4 fold periodicity and changed force constant NA-C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X NA-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X NA-CA-N2-CT 1 0.300 180.000 2.000 same as X -c2-n3-X NA-CA-NC-CB 1 4.150 180.000 2.000 same as X -c2-n2-X CA-N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X N2-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X N2-CA-NC-CB 1 4.800 180.000 2.000 same as X -ca-nc-X H -N2-CA-NC 1 0.300 180.000 2.000 same as X -c2-n3-X H -N2-CT-H1 1 0.300 0.000 3.000 same as X -c3-n3-X CT-N2-CA-NC 1 0.300 180.000 2.000 same as X -c2-n3-X NC-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CT-H2 1 0.156 0.000 3.000 same as X -c3-na-X JSL corrected force constant and periodicity CB-N*-CK-H5 1 0.625 180.000 2.000 same as X -c2-na-X H2-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X IMPROPER CB-CK-N*-CT 1.1 180.0 2.0 Using default value H5-N*-CK-NB 1.1 180.0 2.0 Using default value C -CB-CB-NB 1.1 180.0 2.0 Using default value CB-NA-C -O 1.1 180.0 2.0 Using default value N2-NA-CA-NC 1.1 180.0 2.0 Using default value CB-N*-CB-NC 1.1 180.0 2.0 Using default value NONBON P 2.1000 0.2000 same as p4 O 1.6612 0.2100 same as o OS 1.6837 0.1700 same as os CT 1.9080 0.1094 same as c3 H1 1.4870 0.0157 same as hc OH 1.7210 0.2104 same as oh HO 0.6000 0.0157 same as ho Autocorrect N* 1.8240 0.1700 same as na CK 1.9080 0.0860 same as cc NB 1.8240 0.1700 same as nc CB 1.9080 0.0860 same as cc C 1.9080 0.0860 same as c NA 1.8240 0.1700 same as na CA 1.9080 0.0860 same as ca N2 1.8240 0.1700 same as nh H 0.6000 0.0157 same as hn NC 1.8240 0.1700 same as nc H5 1.4870 0.0157 same as hc H2 1.4870 0.0157 same as hc