Remark line goes here MASS C 12.010 0.616 same as c O 16.000 0.434 same as o CT 12.010 0.878 same as c3 HC 1.008 0.135 same as hc N 14.010 0.530 same as n C* 12.010 0.360 same as cc CW 12.010 0.360 same as cc CB 12.010 0.360 same as ca CN 12.010 0.360 same as c2 CA 12.010 0.360 same as ca NA 14.010 0.530 same as na F 19.000 0.320 same as f H 1.008 0.161 same as hn H1 1.008 0.135 same as h1 H4 1.008 0.135 same as h4 HA 1.008 0.135 same as ha BOND C -O 652.57 1.218 same as c- o, penalty score= 0.0 C -CT 243.22 1.524 same as c-c3, penalty score= 0.0 C -N 356.21 1.379 same as c- n, penalty score= 0.0 CT-HC 375.92 1.097 same as c3-hc, penalty score= 0.0 CT-N 263.77 1.462 same as c3- n, penalty score= 0.0 H -N 527.31 1.013 same as hn- n, penalty score= 0.0 CT-CT 232.52 1.538 same as c3-c3, penalty score= 0.0 CT-H1 375.92 1.097 same as c3-h1, penalty score= 0.0 C -HA 368.78 1.101 same as c-ha, penalty score= 0.0 C*-CT 262.64 1.502 same as c3-cc, penalty score= 0.0 C*-CW 340.18 1.428 same as cc-cc, penalty score= 0.0 C*-CB 308.19 1.456 same as ca-cc, penalty score= 0.0 CW-NA 354.49 1.380 same as cc-na, penalty score= 0.0 CW-H4 403.88 1.082 same as cc-h4, penalty score= 0.0 CB-CN 308.19 1.456 same as ca-cc, penalty score= 5.2 CA-CB 378.57 1.398 same as ca-ca, penalty score= 0.0 CN-NA 354.49 1.380 same as cc-na, penalty score= 5.2 CA-CN 308.19 1.456 same as ca-cc, penalty score= 5.2 CA-CA 378.57 1.398 same as ca-ca, penalty score= 0.0 CA-HA 395.72 1.086 same as ca-ha, penalty score= 0.0 H -NA 535.14 1.010 same as hn-na, penalty score= 0.0 CA-F 353.59 1.349 same as ca- f, penalty score= 0.0 ANGLE C -CT-HC 47.411 108.770 same as c -c3-hc, penalty score= 0.0 C -N -CT 65.252 120.690 same as c -n -c3, penalty score= 0.0 C -N -H 48.691 117.550 same as c -n -hn, penalty score= 0.0 CT-C -O 84.552 123.200 same as c3-c -o , penalty score= 0.0 N -C -O 113.811 123.050 same as n -c -o , penalty score= 0.0 CT-C -N 84.266 115.180 same as c3-c -n , penalty score= 0.0 HC-CT-HC 38.960 107.580 same as hc-c3-hc, penalty score= 0.0 C -CT-N 84.540 109.060 same as c -c3-n , penalty score= 0.0 CT-CT-N 83.161 111.610 same as c3-c3-n , penalty score= 0.0 H1-CT-N 61.544 108.880 same as h1-c3-n , penalty score= 0.0 CT-N -H 46.147 117.680 same as c3-n -hn, penalty score= 0.0 CT-C -HA 46.047 115.220 same as c3-c -ha, penalty score= 0.0 C*-CT-CT 65.515 111.930 same as c3-c3-cc, penalty score= 0.0 CT-CT-HC 46.816 109.800 same as c3-c3-hc, penalty score= 0.0 C -CT-CT 65.307 111.040 same as c -c3-c3, penalty score= 0.0 C -CT-H1 47.531 108.220 same as c -c3-h1, penalty score= 0.0 HA-C -O 66.484 121.940 same as ha-c -o , penalty score= 0.0 CT-CT-H1 46.868 109.560 same as c3-c3-h1, penalty score= 0.0 CT-C*-CW 66.709 115.970 same as c3-cc-cc, penalty score= 0.0 CB-C*-CT 63.318 126.520 same as c3-cc-ca, penalty score= 0.0 C*-CT-HC 47.671 110.490 same as cc-c3-hc, penalty score= 0.0 C*-CW-NA 86.536 117.770 same as cc-cc-na, penalty score= 0.0 C*-CW-H4 46.348 127.960 same as cc-cc-h4, penalty score= 0.0 C*-CB-CN 66.010 124.300 same as cc-ca-cp, penalty score= 2.8 C*-CB-CA 67.122 120.790 same as ca-ca-cc, penalty score= 0.0 CB-C*-CW 69.336 111.040 same as ca-cc-cc, penalty score= 0.0 CN-NA-CW 70.492 109.900 same as cc-na-cc, penalty score= 2.0 CW-NA-H 47.101 125.500 same as cc-na-hn, penalty score= 0.0 CB-CN-NA 86.507 119.500 same as ca-cp-na, penalty score= 17.0 CA-CN-CB 68.877 118.380 same as ca-cp-ca, penalty score= 17.0 CA-CA-CB 68.767 120.020 same as ca-ca-ca, penalty score= 0.0 CB-CA-HA 48.680 119.880 same as ca-ca-ha, penalty score= 0.0 CA-CB-CN 67.122 120.790 same as ca-ca-cc, penalty score= 2.0 CN-NA-H 47.101 125.500 same as cc-na-hn, penalty score= 2.0 CA-CA-CN 67.122 120.790 same as ca-ca-cc, penalty score= 2.0 CN-CA-F 88.831 119.420 same as cp-ca-f , penalty score= 2.8 CA-CA-CA 68.767 120.020 same as ca-ca-ca, penalty score= 0.0 CA-CA-HA 48.680 119.880 same as ca-ca-ha, penalty score= 0.0 H4-CW-NA 61.487 120.530 same as h4-cc-na, penalty score= 0.0 CA-CN-NA 86.507 119.500 same as ca-cp-na, penalty score= 17.0 CA-CA-F 89.261 118.960 same as ca-ca-f , penalty score= 0.0 DIHE C -CT-N -C 1 0.390 180.000 -2.000 same as c -c3-n -c C -CT-N -C 1 0.640 0.000 1.000 same as c -c3-n -c , penalty score= 0.0 CT-CT-N -C 1 0.100 180.000 -4.000 same as c -n -c3-c3 CT-CT-N -C 1 0.170 0.000 -3.000 same as c -n -c3-c3 CT-CT-N -C 1 1.020 180.000 1.000 same as c -n -c3-c3, penalty score= 0.0 H1-CT-N -C 1 0.000 180.000 2.000 same as h1-c3-n -c , penalty score= 0.0 O -C -CT-HC 1 0.830 0.000 -1.000 same as o -c -c3-hc O -C -CT-HC 1 0.040 180.000 3.000 same as o -c -c3-hc, penalty score= 0.0 O -C -N -CT 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 O -C -N -H 1 2.500 180.000 -2.000 same as hn-n -c -o O -C -N -H 1 2.000 0.000 1.000 same as hn-n -c -o , penalty score= 0.0 CT-C -N -CT 1 0.260 180.000 -2.000 same as c3-n -c -c3 CT-C -N -CT 1 0.500 0.000 1.000 same as c3-n -c -c3, penalty score= 0.0 CT-C -N -H 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 N -C -CT-HC 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O -C -CT-N 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 HA-C -CT-N 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 C*-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 HC-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CW-C*-CT-CT 1 0.157 180.000 3.000 same as cd-cc-c3-c3, penalty score= 0.0 CB-C*-CT-CT 1 0.082 0.000 3.000 same as c3-c3-cc-ca, penalty score= 0.0 C -CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 C -CT-CT-C* 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C -CT-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 O -C -CT-CT 1 0.270 180.000 2.000 same as o -c -c3-c3, penalty score= 0.0 O -C -CT-H1 1 0.800 0.000 -1.000 same as h1-c3-c -o O -C -CT-H1 1 0.080 180.000 3.000 same as h1-c3-c -o , penalty score= 0.0 CT-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 HA-C -CT-CT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 CT-C*-CW-NA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CT-C*-CW-H4 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CT-C*-CB-CN 1 0.500 180.000 2.000 same as c2-ce-ce-c3, penalty score=774.0 CT-C*-CB-CA 1 0.540 180.000 2.000 same as ca-ca-ce-c3, penalty score=136.0 C*-CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C*-CW-NA-CN 4 6.800 180.000 2.000 same as X -cd-na-X , penalty score= 0.0 C*-CW-NA-H 4 6.800 180.000 2.000 same as X -cd-na-X , penalty score= 0.0 C*-CB-CN-NA 4 14.500 180.000 2.000 same as X -ca-cp-X , penalty score=418.5 C*-CB-CN-CA 1 0.505 180.000 2.000 same as c2-ce-ca-ca, penalty score=725.0 CA-CA-CB-C* 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 HA-CA-CB-C* 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CW-C*-CT-HC 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 CW-C*-CB-CN 1 0.500 180.000 2.000 same as c2-cf-cd-cc, penalty score=608.0 CW-C*-CB-CA 1 0.505 180.000 2.000 same as c2-ce-ca-ca, penalty score=223.0 CB-CN-NA-CW 1 0.728 180.000 2.000 same as cc-na-c2-c2, penalty score=613.5 CA-CN-NA-CW 1 0.728 180.000 2.000 same as cc-na-c2-c2, penalty score=613.5 CB-C*-CT-HC 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 CB-C*-CW-NA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CB-C*-CW-H4 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CB-CN-NA-H 1 0.082 180.000 3.000 same as hn-n4-c2-c2, penalty score=1243.5 CA-CA-CN-CB 1 0.505 180.000 2.000 same as c2-ce-ca-ca, penalty score=638.0 F -CA-CN-CB 4 14.500 180.000 2.000 same as X -ca-cp-X , penalty score=418.5 CA-CA-CA-CB 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CB-CA-CA-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CA-CA-CB-CN 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 HA-CA-CB-CN 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 H4-CW-NA-CN 4 6.800 180.000 2.000 same as X -cd-na-X , penalty score= 0.0 CA-CA-CA-CN 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CN-CA-CA-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CA-CB-CN-NA 4 14.500 180.000 2.000 same as X -ca-cp-X , penalty score=418.5 CA-CB-CN-CA 1 0.505 180.000 2.000 same as c2-ce-ca-ca, penalty score=638.0 CA-CA-CA-CA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CA-CA-CA-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 CA-CA-CN-NA 4 14.500 180.000 2.000 same as X -ca-cp-X , penalty score=418.5 F -CA-CN-NA 4 14.500 180.000 2.000 same as X -ca-cp-X , penalty score=418.5 CA-CN-NA-H 1 0.082 180.000 3.000 same as hn-n4-c2-c2, penalty score=1243.5 CA-CA-CA-F 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 F -CA-CA-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 H1-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 HA-C -CT-H1 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 H1-CT-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H4-CW-NA-H 4 6.800 180.000 2.000 same as X -cd-na-X , penalty score= 0.0 HA-CA-CA-HA 4 14.500 180.000 2.000 same as X -ca-ca-X , penalty score= 0.0 IMPROPER CT-N -C -O 1.1 180.0 2.0 Using the default value C -CT-N -H 1.1 180.0 2.0 Same as c -c3-n -hn, penalty score= 0.0) CT-HA-C -O 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 52.6 (use general term)) CB-CT-C*-CW 1.1 180.0 2.0 Using the default value C*-H4-CW-NA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term)) C*-CA-CB-CN 1.1 180.0 2.0 Using the default value CA-CB-CN-NA 1.1 180.0 2.0 Using the default value CA-CB-CA-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 6.0 (use general term)) CN-CW-NA-H 1.1 180.0 2.0 Same as X -X -na-hn, penalty score= 6.0 (use general term)) CA-CN-CA-F 1.1 180.0 2.0 Using the default value CA-CA-CA-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 6.0 (use general term)) NONBON C 1.8606 0.0988 same as c O 1.7107 0.1463 same as o CT 1.9069 0.1078 same as c3 HC 1.4593 0.0208 same as hc N 1.7852 0.1636 same as n C* 1.8606 0.0988 same as cc CW 1.8606 0.0988 same as cc CB 1.8606 0.0988 same as ca CN 1.8606 0.0988 same as c2 CA 1.8606 0.0988 same as ca NA 1.7992 0.2042 same as na F 1.7029 0.0832 same as f H 0.6210 0.0100 same as hn H1 1.3593 0.0208 same as h1 H4 1.4235 0.0161 same as h4 HA 1.4735 0.0161 same as ha