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 N2 14.010 0.530 same as n3 CR 12.010 0.360 same as c2 N* 14.010 0.530 same as na 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 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 1.073 same as c3-hc Autocorrect CT-CT 303.10 1.520 same as c3-c3 Autocorrect CT-N2 320.60 1.470 same as c3-n3 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 N2-CR 449.00 1.333 same as cc-nh Autocorrect N2-CB 449.00 1.372 same as cc-nh Autocorrect CR-N* 411.10 1.303 same as c2-na Autocorrect CR-H5 344.30 1.069 same as c2-ha Autocorrect N*-CB 411.10 1.386 same as c2-na Autocorrect N*-CT 334.70 1.469 same as c3-na Autocorrect CB-C 449.90 1.436 same as c -c2 Autocorrect CB-CB 418.30 1.360 same as cc-cc Autocorrect C -O 648.00 1.190 same as c -o Autocorrect C -NA 424.00 1.402 same as c -na Autocorrect NA-CA 411.10 1.366 same as c2-na Autocorrect NA-H 406.60 1.000 same as hn-na Autocorrect CA-N2 449.00 1.329 same as ca-nh Autocorrect CA-NC 492.90 1.306 same as ca-nc Autocorrect N2-H 394.10 0.995 same as hn-n3 Autocorrect NC-CB 431.60 1.334 same as cc-nc Autocorrect ANGLE P -OS-CT 77.600 120.683 same as c3-os-p4 Autocorrect O -P -O 45.100 119.600 same as o -p4-o Autocorrect O -P -OS 43.100 108.391 same as o -p4-os Autocorrect OS-CT-H1 50.900 108.280 same as hc-c3-os Autocorrect OS-CT-CT 67.800 108.767 same as c3-c3-os Autocorrect CT-CT-H1 46.400 110.752 same as c3-c3-hc Autocorrect CT-CT-CT 63.200 105.429 same as c3-c3-c3 Autocorrect H1-CT-H1 39.400 112.603 same as hc-c3-hc Autocorrect CT-OS-CT 62.100 109.085 same as c3-os-c3 Autocorrect OS-CT-N2 70.376 109.395 Calculated with empirical approach Autocorrect OS-CT-H2 50.900 112.526 same as hc-c3-os Autocorrect CT-CT-OH 67.700 110.149 same as c3-c3-oh Autocorrect CT-N2-CR 62.820 127.060 Calculated with empirical approach Autocorrect CT-N2-CB 62.820 125.446 Calculated with empirical approach Autocorrect CT-CT-N2 66.200 112.364 same as c3-c3-n3 Autocorrect CT-CT-H2 46.400 109.541 same as c3-c3-hc Autocorrect CT-OH-HO 47.100 109.531 same as c3-oh-ho Autocorrect OH-CT-H1 51.100 106.101 same as hc-c3-oh Autocorrect N2-CT-H2 49.400 106.657 same as hc-c3-n3 Autocorrect N2-CR-N* 73.125 111.141 Calculated with empirical approach Autocorrect N2-CR-H5 52.400 124.146 same as ha-c2-n3 Autocorrect N2-CB-CB 68.600 106.650 same as cc-cc-nh Autocorrect N2-CB-NC 73.900 125.294 same as nc-cc-nh Autocorrect CR-N2-CB 66.200 107.493 same as c2-n3-c2 Autocorrect CR-N*-CB 67.800 107.044 same as c2-na-c2 Autocorrect CR-N*-CT 64.200 126.977 same as c2-na-c3 Autocorrect N*-CR-H5 51.200 124.713 same as ha-c2-na Autocorrect N*-CB-C 69.960 132.243 Calculated with empirical approach Autocorrect N*-CB-CB 69.800 107.671 same as c2-c2-na Autocorrect N*-CT-H1 49.900 108.814 same as hc-c3-na Autocorrect CB-N*-CT 64.200 125.978 same as c2-na-c3 Autocorrect CB-C -O 72.800 128.834 same as c2-c -o Autocorrect CB-C -NA 69.516 109.212 Calculated with empirical approach Autocorrect CB-CB-NC 70.000 128.056 same as cc-cc-nc Autocorrect C -CB-CB 67.900 120.087 same as c -c2-c2 Autocorrect C -NA-CA 64.300 126.092 same as c -na-c2 Autocorrect C -NA-H 48.800 114.091 same as c -na-hn Autocorrect O -C -NA 75.000 121.954 same as na-c -o Autocorrect NA-CA-N2 73.125 117.240 Calculated with empirical approach Autocorrect NA-CA-NC 71.700 123.272 same as n2-c2-na Autocorrect CA-NA-H 47.600 119.818 same as c2-na-hn Autocorrect CA-N2-H 49.100 120.764 same as c2-n3-hn Autocorrect CA-NC-CB 69.426 113.282 Calculated with empirical approach Autocorrect N2-CA-NC 72.800 119.488 same as nc-ca-nh Autocorrect H -N2-H 41.300 118.473 same as hn-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-N2 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-N2-CR 1 0.300 0.000 3.000 same as X -c3-n3-X OS-CT-N2-CB 1 0.300 0.000 3.000 same as X -c3-n3-X 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-N2-CR-N* 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CR-H5 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CB-CB 1 0.300 180.000 2.000 same as X -c2-n3-X CT-N2-CB-NC 1 0.300 180.000 2.000 same as X -c2-n3-X CT-CT-N2-CR 1 0.300 0.000 3.000 same as X -c3-n3-X CT-CT-N2-CB 1 0.300 0.000 3.000 same as X -c3-n3-X OH-CT-CT-N2 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-N2 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 N2-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N2-CR-N*-CB 1 0.625 180.000 2.000 same as X -c2-na-X N2-CR-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X N2-CB-CB-N* 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CB-CB-C 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X CR-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CR-N2-CB-CB 1 1.050 180.000 2.000 same as X -cc-nh-X CR-N2-CB-NC 1 1.050 180.000 2.000 same as X -cc-nh-X CR-N*-CB-C 1 0.625 180.000 2.000 same as X -c2-na-X CR-N*-CB-CB 1 0.625 180.000 2.000 same as X -c2-na-X CR-N*-CT-H1 1 0.156 0.000 3.000 same as X -c3-na-X JSL changed force constant and periodicity N*-CR-N2-CB 1 0.300 180.000 2.000 same as X -c2-n3-X N*-CB-C -O 1 2.175 180.000 2.000 same as X -c -c2-X N*-CB-C -NA 1 2.175 180.000 2.000 same as X -c -c2-X N*-CB-CB-NC 1 6.650 180.000 2.000 same as X -c2-c2-X CB-N*-CR-H5 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CT-H1 1 0.156 0.000 3.000 same as X -c3-na-X JSL changed force constant and periodicity CB-C -NA-CA 1 2.000 180.000 2.000 same as X -c -na-X JSL removed 4 fold 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 and changed force constant CB-CB-NC-CA 1 4.750 180.000 2.000 same as X -cc-nc-X C -CB-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-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 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 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-NC-CB 1 4.150 180.000 2.000 same as X -c2-n2-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 NC-CA-NA-H 1 0.625 180.000 2.000 same as X -c2-na-X CB-N2-CT-H2 1 0.300 0.000 3.000 same as X -c3-n3-X CB-N2-CR-H5 1 1.050 180.000 2.000 same as X -cc-nh-X CB-CB-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CR-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-CR-N2-CT 1.1 180.0 2.0 Using default value H5-N*-CR-N2 1.1 180.0 2.0 Using default value CB-CR-N*-CT 1.1 180.0 2.0 Using default value C -CB-CB-N* 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-N2-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 N2 1.8240 0.1700 same as nh CR 1.9080 0.0860 same as cc N* 1.8240 0.1700 same as na 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 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