remark goes here MASS P 30.970 1.538 same as p4 O2 16.000 0.434 same as o OS 16.000 0.465 same as os CI 12.001 0.878 ATTN, need revision, ADOPTED from parmbsc0 CT 12.010 0.878 same as c3 N* 14.010 0.530 same as na CM 12.010 0.360 same as c2 CA 12.010 0.360 same as c2 N2 14.010 0.530 same as n3 NC 14.010 0.530 same as n2 C 12.010 0.616 same as c O 16.000 0.434 same as o H1 1.008 0.135 same as hc H2 1.008 0.135 same as hc H4 1.008 0.135 same as ha H 1.008 0.161 same as hn HC 1.008 0.135 same as hc BOND P -O2 456.40 1.503 same as o -p4 P -OS 311.60 1.636 same as os-p4 OS-CI 320.00 1.410 ATTN, need revision CI-CT 310.00 1.526 ATTN, need revision CI-H1 340.00 1.090 ATTN, need revision CT-OS 301.50 1.439 same as c3-os CT-CT 303.10 1.535 same as c3-c3 CT-H1 337.30 1.092 same as c3-hc CT-N* 334.70 1.456 same as c3-na CT-H2 337.30 1.092 same as c3-hc N*-CM 411.10 1.391 same as c2-na N*-C 424.00 1.383 parm99.dat C -N* CM-CM 418.30 1.429 same as cc-cc CM-H4 344.30 1.087 same as c2-ha CM-CA 411.70 1.434 same as ca-cc CM-CT 328.30 1.508 same as c2-c3 CA-N2 449.00 1.364 same as ca-nh CA-NC 492.90 1.336 same as ca-nc N2-H 394.10 1.018 same as hn-n3 NC-C 374.60 1.420 same as c -n2 C -O 648.00 1.214 same as c -o CT-HC 337.30 1.092 same as c3-hc ANGLE P -OS-CI 100.000 120.500 ATTN, need revision O2-P -O2 45.100 117.220 same as o -p4-o O2-P -OS 43.100 116.670 same as o -p4-os OS-CI-CT 50.0 109.50 OS-CI-H1 50.0 109.50 CI-CT-OS 50.0 109.50 CI-CT-CT 40.0 109.50 CI-CT-H1 50.0 109.50 H1-CI-CT 50.0 109.50 CT-OS-CT 62.100 113.410 same as c3-os-c3 CT-CT-CT 63.200 110.630 same as c3-c3-c3 CT-CT-OS 67.800 108.420 same as c3-c3-os CT-CT-H1 46.400 110.050 same as c3-c3-hc OS-CT-H1 50.900 108.700 same as hc-c3-os OS-CT-N* 71.200 109.190 same as na-c3-os OS-CT-H2 50.900 108.700 same as hc-c3-os CT-N*-CM 64.200 117.200 same as c2-na-c3 CT-N*-C 64.700 117.600 same as c -na-c3 CT-CT-HC 46.400 110.050 same as c3-c3-hc N*-CT-CT 65.800 112.590 same as c3-c3-na N*-CT-H2 49.900 109.500 same as hc-c3-na N*-CM-CM 69.800 121.380 same as c2-c2-na N*-CM-H4 51.200 112.420 same as ha-c2-na N*-C -NC 70.700 118.600 same as n2-c -na N*-C -O 75.000 122.850 same as na-c -o CM-N*-C 64.300 125.090 same as c -na-c2 CM-CM-CA 67.700 111.040 same as ca-cc-cc CM-CM-CT 64.300 123.420 same as c2-c2-c3 CM-CM-H4 50.000 120.940 same as c2-c2-ha CM-CA-N2 68.600 118.980 same as cc-cc-nh CM-CA-NC 70.000 113.420 same as cc-cc-nc CM-CT-HC 47.000 110.490 same as c2-c3-hc CA-CM-CT 64.300 123.420 same as c2-c2-c3 CA-N2-H 49.100 119.380 same as c2-n3-hn CA-NC-C 66.200 120.970 same as c -n2-c2 N2-CA-NC 72.800 118.860 same as nc-ca-nh NC-C -O 73.000 122.500 same as n2-c -o CT-CT-H2 46.400 110.050 same as c3-c3-hc H1-CI-H1 35.000 109.500 H -N2-H 41.300 107.130 same as hn-n3-hn HC-CT-HC 39.400 108.350 same as hc-c3-hc DIHE P -OS-CI-CT 3 1.150 0.000 3.000 X- CI-OS-X parmbsc0 P -OS-CI-H1 3 1.150 0.000 3.000 X- CI-OS-X parmbsc0 O2-P -OS-CI 3 0.750 0.000 3.000 same as x -os-p -x parm99.dat OS-CI-CT-OS 9 1.400 0.000 3.000 same as X -CI-CT-X parmbsc0 CT-CT-CI-OS 1 1.178040 190.97653 -1.0 gamma parmbsc0 CT-CT-CI-OS 1 0.092102 295.63279 -2.0 gamma parmbsc0 CT-CT-CI-OS 1 0.962830 348.09535 3.0 gamma parmbsc0 H1-CT-CI-OS 1 0.250 0.0 1.0 H1-CT-CI-OS parmbsc0 CT-OS-CT-CI 1 0.383 0.0 -3.0 parmbsc0 CT-OS-CT-CI 1 0.100 180.0 2.0 parmbsc0 CI-CT-CT-CT 1 0.180 0.0 -3.0 parmbsc0 CI-CT-CT-CT 1 0.250 180.0 -2.0 parmbsc0 CI-CT-CT-CT 1 0.200 180.0 1.0 parmbsc0 CI-CT-CT-OS 9 1.40 0.0 3. parm99.dat JCC,7,(1986),230 CI-CT-CT-H1 9 1.40 0.0 3. parm99.dat JCC,7,(1986),230 CT-OS-CT-N* 1 0.383 0.000 -3.000 same as c3-os-c3-na CT-OS-CT-N* 1 0.650 0.000 2.000 same as c3-os-c3-na CT-OS-CT-CT 1 0.383 0.000 -3.000 same as c3-c3-os-c3 CT-OS-CT-CT 1 0.100 180.000 2.000 same as c3-c3-os-c3 CT-OS-CT-H2 1 0.383 0.000 3.000 same as X -c3-os-X CT-CT-CT-CT 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 CT-CT-CT-CT 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 CT-CT-CT-CT 1 0.200 180.000 1.000 same as c3-c3-c3-c3 CT-CT-CT-HC 1 0.160 0.000 3.000 same as hc-c3-c3-c3 OS-CT-CI-H1 1 0.250 0.000 1.000 H1-CI-CT-OS from parmbsc0 OS-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X OS-CT-CT-OS 1 0.144 0.000 -3.000 same as os-c3-c3-os OS-CT-CT-OS 1 1.175 0.000 2.000 same as os-c3-c3-os OS-CT-CT-H1 1 0.250 0.000 1.000 same as hc-c3-c3-os OS-CT-N*-CM 1 0.000 0.000 -2.000 same as os-c3-na-c2 OS-CT-N*-CM 1 2.500 0.000 1.000 same as os-c3-na-c2 OS-CT-N*-C 1 0.000 0.000 2.000 same as X -c3-na-X OS-CT-CT-HC 1 0.250 0.000 1.000 same as hc-c3-c3-os CT-OS-CT-H1 1 0.383 0.000 3.000 same as X -c3-os-X CT-N*-CM-CM 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X CT-N*-C -NC 1 1.450 180.000 -2.000 same as X -c -na-X CT-N*-C -NC 1 0.350 180.000 4.000 same as X -c -na-X CT-N*-C -O 1 1.450 180.000 -2.000 same as X -c -na-X CT-N*-C -O 1 0.350 180.000 4.000 same as X -c -na-X CT-CT-CT-H1 1 0.160 0.000 3.000 same as hc-c3-c3-c3 N*-CT-CT-CT 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X N*-CM-CM-CA 1 6.650 180.000 2.000 same as X -c2-c2-X N*-CM-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X N*-C -NC-CA 1 4.150 180.000 2.000 same as X -c -n2-X CM-N*-CT-CT 1 0.000 0.000 2.000 same as X -c3-na-X CM-N*-CT-H2 1 0.000 0.000 2.000 same as X -c3-na-X CM-N*-C -NC 1 1.450 180.000 -2.000 same as X -c -na-X CM-N*-C -NC 1 0.350 180.000 4.000 same as X -c -na-X CM-N*-C -O 1 1.450 180.000 -2.000 same as X -c -na-X CM-N*-C -O 1 0.350 180.000 4.000 same as X -c -na-X CM-CM-CA-N2 1 4.000 180.000 2.000 same as X -cc-cc-X CM-CM-CA-NC 1 4.000 180.000 2.000 same as X -cc-cc-X CM-CM-CT-HC 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 CM-CM-CT-HC 1 1.150 0.000 1.000 same as hc-c3-c2-c2 CM-CM-N*-C 1 0.625 180.000 2.000 same as X -c2-na-X CM-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X CM-CA-NC-C 1 4.150 180.000 2.000 same as X -c2-n2-X CA-CM-CM-H4 1 4.000 180.000 2.000 same as X -cc-cc-X CA-CM-CT-HC 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 CA-CM-CT-HC 1 1.150 0.000 1.000 same as hc-c3-c2-c2 CA-NC-C -O 1 4.150 180.000 2.000 same as X -c -n2-X N2-CA-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X N2-CA-NC-C 1 4.150 180.000 2.000 same as X -c2-n2-X NC-CA-CM-CT 1 6.650 180.000 2.000 same as X -c2-c2-X NC-CA-N2-H 1 0.300 180.000 2.000 same as X -c2-n3-X C -N*-CT-CT 1 0.000 0.000 2.000 same as X -c3-na-X C -N*-CT-H2 1 0.000 0.000 2.000 same as X -c3-na-X C -N*-CM-H4 1 0.625 180.000 2.000 same as X -c2-na-X CT-CT-CI-H1 9 1.400 0.000 3.000 X -CI-CT-X parmbsc0 CT-CT-CT-H2 1 0.160 0.000 3.000 same as hc-c3-c3-c3 CT-CM-CM-H4 1 6.650 180.000 2.000 same as X -c2-c2-X H1-CI-CT-H1 9 1.400 0.000 3.000 X -CI-CT-X parmbsc0 H1-CT-CT-H1 1 0.150 0.000 3.000 same as hc-c3-c3-hc H2-CT-CT-HC 1 0.150 0.000 3.000 same as hc-c3-c3-hc H1-CT-CT-HC 1 0.150 0.000 3.000 same as hc-c3-c3-hc IMPROPER C -CM-N*-CT 1.1 180.0 2.0 Using default value CM-H4-CM-N* 1.1 180.0 2.0 Using default value CA-CM-CM-CT 1.1 180.0 2.0 Using default value CM-N2-CA-NC 1.1 180.0 2.0 Using default value CA-H -N2-H 1.1 180.0 2.0 Using default value N*-NC-C -O 1.1 180.0 2.0 Using default value NONBON P 2.1000 0.2000 same as p4 O2 1.6612 0.2100 same as o OS 1.6837 0.1700 same as os CI 1.9080 0.1094 same as CI parmbsc0 CT 1.9080 0.1094 same as c3 N* 1.8240 0.1700 same as na CM 1.9080 0.0860 same as cc CA 1.9080 0.0860 same as ca N2 1.8240 0.1700 same as nh NC 1.8240 0.1700 same as nc C 1.9080 0.0860 same as c O 1.6612 0.2100 same as o H1 1.4870 0.0157 same as hc H2 1.4870 0.0157 same as hc H4 1.4870 0.0157 same as hc H 0.6000 0.0157 same as hn HC 1.4870 0.0157 same as hc