Remark line goes here MASS BOND ANGLE n4-c3-ss 64.530 108.880 same as nh-c3-ss, penalty score= 3.5 hx-c3-ss 42.340 109.750 same as h2-c3-ss, penalty score= 0.3 ce-c2-ss 62.790 122.860 same as c2-c2-ss, penalty score= 2.2 c2-ce-n 69.290 119.190 same as c2-ce-na, penalty score= 2.2 DIHE c2-ce-n -cy 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score=136.0 c2-ce-n -c 1 0.650 180.000 -2.000 same as c2-c2-n -c c2-ce-n -c 1 1.200 180.000 1.000 same as c2-c2-n -c , penalty score=237.0 c2-c3-cy-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c2-c3-cy-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c2-c3-cy-cy 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c -ce-n -cy 4 6.600 180.000 2.000 same as X -n -cc-X , penalty score=136.0 c -ce-n -c 1 0.650 180.000 -2.000 same as c2-c2-n -c c -ce-n -c 1 1.200 180.000 1.000 same as c2-c2-n -c , penalty score=324.0 c3-c3-cy-h1 1 0.160 0.000 3.000 same as hc-c3-c3-c3, penalty score=173.5 c3-c3-cy-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c3-c3-cy-cy 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 c3-c3-cy-cy 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 c3-c3-cy-cy 1 0.200 180.000 1.000 same as c3-c3-c3-c3, penalty score=173.5 hc-c3-cy-h1 1 0.150 0.000 3.000 same as hc-c3-c3-hc, penalty score=173.5 hc-c3-cy-n 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 hc-c3-cy-cy 1 0.160 0.000 3.000 same as hc-c3-c3-c3, penalty score=173.5 h1-c3-cy-cy 1 0.160 0.000 3.000 same as hc-c3-c3-c3, penalty score=260.5 oh-c3-cy-cy 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c3-c3-cy-c 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 h1-c3-cy-c 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 oh-c3-cy-c 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 86.5 c3-c3-cy-hc 1 0.160 0.000 3.000 same as hc-c3-c3-c3, penalty score= 86.5 h1-c3-cy-hc 1 0.150 0.000 3.000 same as hc-c3-c3-hc, penalty score=173.5 oh-c3-cy-hc 1 0.000 0.000 -3.000 same as hc-c3-c3-oh oh-c3-cy-hc 1 0.250 0.000 1.000 same as hc-c3-c3-oh, penalty score= 86.5 IMPROPER c -c3-n -c3 1.1 180.0 2.0 Using general improper torsional angle X-c3- n-c3, penalty score= 3.0) c3-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) c3-ce-c2-ss 1.1 180.0 2.0 Using the default value c -c2-ce-n 1.1 180.0 2.0 Using the default value ce-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0) c -ce-n -cy 1.1 180.0 2.0 Using the default value cy-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) NONBON