Remark line goes here MASS BOND ANGLE ce-c2-cx 63.990 123.150 same as c3-c2-ce, penalty score= 8.0 c2-os-ce 64.170 118.200 same as c2-os-ca, penalty score= 2.2 ce-ce-cx 63.380 117.120 same as c3-ce-ce, penalty score= 8.0 ce-c2-ce 67.890 117.880 same as ca-c2-ca, penalty score= 4.3 c2-ce-os 70.140 123.700 same as c2-ce-oh, penalty score= 2.0 c2-cx-c2 63.885 112.000 Calculated using c2-c3-c2, penalty score= 75.5 c2-ce-c2 65.370 123.260 same as c2-ce-ce, penalty score= 2.2 cf-c2-cx 63.990 123.150 same as c3-c2-cf, penalty score= 8.0 c2-cx-ce 63.825 111.735 Calculated using ce-c3-c2, penalty score= 75.5 ce-cx-ce 63.767 111.470 Calculated using ce-c3-ce, penalty score= 75.5 cf-c3-cx 63.470 110.920 same as c3-c3-cf, penalty score= 8.0 cf-ce-cx 63.940 122.380 same as c3-ce-cf, penalty score= 8.0 cf-cf-cx 63.390 117.120 same as c3-cf-cf, penalty score= 8.0 ce-cx-cf 63.771 111.470 Calculated using cf-c3-ce, penalty score= 75.5 cf-cx-cf 63.775 111.470 Calculated using cf-c3-cf, penalty score= 75.5 ce-cf-cx 63.940 122.380 same as c3-cf-ce, penalty score= 8.0 ce-c3-cf 63.770 111.470 same as cf-c3-cf, penalty score= 0.8 c3-cx-ce 63.601 112.855 Calculated with empirical approach for c3-cx-ce DIHE c2-c2-cx-h1 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 c2-c2-cx-h1 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 c2-c2-cx-h1 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=179.0 c2-c2-cx-cx 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c2-c2-cx-os 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-c2-cx-h1 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 ce-c2-cx-h1 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 ce-c2-cx-h1 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=266.0 ce-c2-cx-cx 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-c2-cx-os 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-ce-cx-os 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-ce-cx-c3 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-ce-cx-cx 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 c2-c2-cx-c2 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-c2-cx-c2 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ha-c2-cx-os 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 cf-c2-cx-os 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 cf-cf-cx-os 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-cf-cx-os 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 cf-ce-cx-os 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-cf-cx-os 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-cx-os-cx 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 92.0 ha-c2-cx-h1 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ha-c2-cx-cx 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c2-ce-os-c2 2 2.100 180.000 2.000 same as X -c2-os-X , penalty score=237.0 c3-c2-cx-c2 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ha-c2-cx-c2 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 cf-c2-cx-c2 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 cx-cx-os-cx 1 0.383 0.000 -3.000 same as c3-c3-os-c3 cx-cx-os-cx 1 0.100 180.000 2.000 same as c3-c3-os-c3, penalty score=266.0 c2-ce-cx-cx 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 cf-c2-cx-cx 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c3-c2-cx-cx 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-cx-os-cx 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 92.0 h1-cx-os-cx 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 92.0 c2-c3-cx-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 c3-c3-cx-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 oh-c3-cx-os 1 0.144 0.000 -3.000 same as os-c3-c3-oh oh-c3-cx-os 1 1.175 0.000 2.000 same as os-c3-c3-oh, penalty score= 92.0 cf-c3-cx-os 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 c3-c2-cx-os 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c2-ce-cx-os 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 h1-c3-cf-c2 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 h1-c3-cf-c2 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 h1-c3-cf-c2 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=324.0 h1-c3-cf-cf 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 h1-c3-cf-cf 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 h1-c3-cf-cf 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=411.0 oh-c3-cf-c2 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 oh-c3-cf-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 c3-cx-os-cx 1 0.383 0.000 -3.000 same as c3-c3-os-c3 c3-cx-os-cx 1 0.100 180.000 2.000 same as c3-c3-os-c3, penalty score=179.0 c3-c2-cx-c3 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-c2-cx-c3 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 oh-c3-cf-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 oh-c3-cx-cx 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 oh-c3-cx-c2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 c2-c3-cf-c2 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 c2-c3-cf-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 c2-ce-cx-c2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-ce-os-c2 2 2.100 180.000 2.000 same as X -c2-os-X , penalty score=237.0 c2-c3-cf-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 c2-c3-cx-cx 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 c2-c3-cx-c2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 cf-c2-cx-ce 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c3-c2-cx-ce 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 oh-c3-ce-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 c3-c3-ce-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 ce-c2-cx-ce 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 ce-ce-cx-c2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 cx-c3-cf-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 cf-ce-cx-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-ce-cx-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 cf-c3-cx-cx 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 cf-c3-cx-c2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 cf-ce-cx-cx 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 oh-c3-ce-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 c3-c3-ce-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 cf-cf-cx-cx 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 cf-cf-cx-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 cx-c3-cf-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 cf-cf-cx-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 cf-cx-os-cx 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 92.0 ce-ce-cx-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 cf-ce-cx-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-cf-cx-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-cf-cx-cx 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 ce-cf-cx-cx 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-cf-cx-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-cf-cx-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=228.0 c2-c3-ce-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 c2-c3-ce-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 c2-c3-ce-c2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 c2-c3-cx-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 cf-c3-cf-c2 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 ce-c3-cf-c2 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 oh-c3-ce-c2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 ce-c3-ce-c2 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 cf-c3-cf-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 cf-c3-cf-ce 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 cf-c3-ce-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 ce-c3-ce-ce 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 ce-c3-ce-cf 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=136.0 cf-ce-cx-c3 6 0.000 0.000 3.000 same as X -c3-cc-X , penalty score=228.0 ce-c3-cf-cf 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score=136.0 c3-c3-cx-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 oh-c3-cx-ce 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 c3-c3-cx-c2 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 92.0 ha-c2-cx-c3 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 c3-c3-cx-cx 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 c3-c3-cx-cx 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 c3-c3-cx-cx 1 0.200 180.000 1.000 same as c3-c3-c3-c3, penalty score=179.0 c3-c2-cx-h1 6 0.000 0.000 2.000 same as X -c2-c3-X , penalty score= 92.0 h1-c3-ce-ce 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 h1-c3-ce-ce 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 h1-c3-ce-ce 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=411.0 h1-c3-cf-ce 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 h1-c3-cf-ce 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 h1-c3-cf-ce 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=411.0 h1-c3-ce-cf 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 h1-c3-ce-cf 1 0.000 0.000 -2.000 same as hc-c3-c2-c2 h1-c3-ce-cf 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=411.0 IMPROPER c2-h4-c2-os 1.1 180.0 2.0 Using the default value c2-ce-ce-os 1.1 180.0 2.0 Using the default value c2-c2-ce-os 1.1 180.0 2.0 Using the default value c2-cx-c2-ha 1.1 180.0 2.0 Using the default value ce-cx-c2-ha 1.1 180.0 2.0 Using the default value c3-ce-c2-os 1.1 180.0 2.0 Using the default value c2-ce-ce-cx 1.1 180.0 2.0 Same as c3-ca-ca-ca, penalty score=388.2) c3-ce-ce-cf 1.1 180.0 2.0 Using the default value cf-cx-c2-ha 1.1 180.0 2.0 Using the default value ce-cf-ce-cx 1.1 180.0 2.0 Using the default value c2-c3-cf-cf 1.1 180.0 2.0 Same as c3-ce-ce-cf, penalty score=245.9) c3-ce-cf-cf 1.1 180.0 2.0 Same as c3-ce-ce-cf, penalty score=224.0) ce-cf-cf-cf 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score=391.5) c2-cf-cf-cx 1.1 180.0 2.0 Same as c2-c3-cf-cf, penalty score= 62.1) ce-cf-cf-cx 1.1 180.0 2.0 Same as c3-ce-cf-cf, penalty score= 63.1) c2-ce-ce-ha 1.1 180.0 2.0 Using the default value ce-cf-cf-ha 1.1 180.0 2.0 Using the default value c2-ce-ce-ce 1.1 180.0 2.0 Same as ce-cf-cf-cf, penalty score=268.3) c2-cf-cf-cf 1.1 180.0 2.0 Same as ce-cf-cf-cf, penalty score= 44.3) c3-ce-c2-cx 1.1 180.0 2.0 Using the default value c3-cf-c2-cx 1.1 180.0 2.0 Using the default value c3-ce-c2-ha 1.1 180.0 2.0 Using the default value c3-cf-c2-ha 1.1 180.0 2.0 Using the default value c2-cf-cf-ha 1.1 180.0 2.0 Using the default value c2-c3-ce-ce 1.1 180.0 2.0 Using the default value c3-c3-c2-cf 1.1 180.0 2.0 Using the default value c2-c3-c2-cx 1.1 180.0 2.0 Same as c3-c3-c2-cf, penalty score= 40.2) c3-cf-c2-os 1.1 180.0 2.0 Using the default value c3-ce-ce-ce 1.1 180.0 2.0 Same as c2-c3-ce-ce, penalty score= 21.9) ce-cf-ce-ha 1.1 180.0 2.0 Same as c2-ce-ce-ha, penalty score= 44.3) ce-ce-ce-ha 1.1 180.0 2.0 Same as c2-ce-ce-ha, penalty score= 21.9) NONBON