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 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 1.466 same as c3-na Autocorrect CT-H2 337.30 1.070 same as c3-hc Autocorrect CT-OH 314.10 1.418 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 1.279 same as cc-nc Autocorrect CK-H5 344.30 1.072 same as c2-ha Autocorrect NB-CB 431.60 1.377 same as cc-nc Autocorrect CB-C 449.90 1.433 same as c -c2 Autocorrect CB-CB 418.30 1.365 same as cc-cc Autocorrect C -O 648.00 1.196 same as c -o Autocorrect C -N* 424.00 1.430 same as c -na Autocorrect N*-CA 411.10 1.365 same as c2-na Autocorrect CA-N2 449.00 1.365 same as ca-nh Autocorrect CA-NC 492.90 1.292 same as ca-nc Autocorrect N2-H 394.10 0.995 same as hn-n3 Autocorrect NC-CB 431.60 1.351 same as cc-nc Autocorrect ANGLE P -OS-CT 77.600 120.649 same as c3-os-p4 Autocorrect O -P -O 45.100 119.627 same as o -p4-o Autocorrect O -P -OS 43.100 108.433 same as o -p4-os Autocorrect OS-CT-H1 50.900 108.260 same as hc-c3-os Autocorrect OS-CT-CT 67.800 108.752 same as c3-c3-os Autocorrect CT-CT-H1 46.400 110.766 same as c3-c3-hc Autocorrect CT-CT-CT 63.200 105.437 same as c3-c3-c3 Autocorrect H1-CT-H1 39.400 112.015 same as hc-c3-hc Autocorrect CT-OS-CT 62.100 109.106 same as c3-os-c3 Autocorrect OS-CT-N* 71.200 109.349 same as na-c3-os Autocorrect OS-CT-H2 50.900 112.556 same as hc-c3-os Autocorrect CT-CT-OH 67.700 110.160 same as c3-c3-oh Autocorrect CT-N*-CK 64.200 127.940 same as c2-na-c3 Autocorrect CT-N*-CB 64.200 126.635 same as c2-na-c3 Autocorrect CT-CT-N* 65.800 112.335 same as c3-c3-na Autocorrect CT-CT-H2 46.400 109.573 same as c3-c3-hc Autocorrect CT-OH-HO 47.100 109.448 same as c3-oh-ho Autocorrect OH-CT-H1 51.100 106.155 same as hc-c3-oh Autocorrect N*-CT-H2 49.900 106.639 same as hc-c3-na Autocorrect N*-CK-NB 71.700 113.697 same as n2-c2-na Autocorrect N*-CK-H5 51.200 120.831 same as ha-c2-na Autocorrect N*-CB-CB 69.800 106.120 same as c2-c2-na Autocorrect N*-CB-NC 71.700 125.979 same as n2-c2-na Autocorrect CK-N*-CB 67.800 105.425 same as c2-na-c2 Autocorrect CK-NB-CB 68.600 104.300 same as cc-nc-cc Autocorrect NB-CK-H5 52.400 125.472 same as ha-c2-n2 Autocorrect NB-CB-C 69.987 130.359 Calculated with empirical approach Autocorrect NB-CB-CB 70.000 110.458 same as cc-cc-nc Autocorrect CB-C -O 72.800 128.849 same as c2-c -o Autocorrect CB-C -N* 69.516 111.101 Calculated with empirical approach Autocorrect CB-CB-NC 70.000 127.895 same as cc-cc-nc Autocorrect C -CB-CB 67.900 119.182 same as c -c2-c2 Autocorrect C -N*-CA 64.300 123.247 same as c -na-c2 Autocorrect C -N*-CT 64.700 116.636 same as c -na-c3 Autocorrect O -C -N* 75.000 120.049 same as na-c -o Autocorrect N*-CA-N2 73.125 117.096 Calculated with empirical approach Autocorrect N*-CA-NC 71.700 125.281 same as n2-c2-na Autocorrect N*-CT-H1 49.900 109.590 same as hc-c3-na Autocorrect CA-N*-CT 64.200 120.102 same as c2-na-c3 Autocorrect CA-N2-H 49.100 115.736 same as c2-n3-hn Autocorrect CA-NC-CB 69.426 113.254 Calculated with empirical approach Autocorrect N2-CA-NC 72.800 117.583 same as nc-ca-nh Autocorrect H -N2-H 41.300 114.389 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-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 0.000 0.000 2.000 same as X -c3-na-X OS-CT-N*-CB 1 0.000 0.000 2.000 same as X -c3-na-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-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 0.000 0.000 2.000 same as X -c3-na-X CT-CT-N*-CB 1 0.000 0.000 2.000 same as X -c3-na-X 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 0.000 0.000 2.000 same as X -c3-na-X 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 -N* 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 -N*-CA 1 1.450 180.000 2.000 same as X -c -na-X CB-C -N*-CA 1 0.350 180.000 4.000 same as X -c -na-X CB-C -N*-CT 1 1.450 180.000 2.000 same as X -c -na-X CB-C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X 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 -N*-CA-N2 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CA-NC 1 0.625 180.000 2.000 same as X -c2-na-X C -N*-CT-H1 1 0.000 0.000 2.000 same as X -c3-na-X O -C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X O -C -N*-CA 1 1.450 180.000 2.000 same as X -c -na-X O -C -N*-CA 1 0.350 180.000 4.000 same as X -c -na-X O -C -N*-CT 1 1.450 180.000 2.000 same as X -c -na-X O -C -N*-CT 1 0.350 180.000 4.000 same as X -c -na-X N*-C -CB-CB 1 2.175 180.000 2.000 same as X -c -c2-X N*-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X N*-CA-NC-CB 1 4.150 180.000 2.000 same as X -c2-n2-X CA-N*-CT-H1 1 0.000 0.000 2.000 same as X -c3-na-X N2-CA-N*-CT 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-N*-CT 1 0.625 180.000 2.000 same as X -c2-na-X CB-N*-CT-H2 1 0.000 0.000 2.000 same as X -c3-na-X 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-N*-C -O 1.1 180.0 2.0 Using default value N*-N2-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 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