Remark line goes here MASS ca 12.010 0.360 nh 14.010 0.530 c3 12.010 0.878 sy 32.060 2.900 o 16.000 0.434 n2 14.010 0.530 hn 1.008 0.161 h1 1.008 0.135 ha 1.008 0.135 BOND ca-ca 461.10 1.398 ca-sy 243.40 1.791 ca-ha 345.80 1.086 ca-nh 417.90 1.386 c3-nh 326.60 1.464 c3-h1 330.60 1.097 o -sy 493.00 1.466 n2-sy 454.10 1.544 hn-n2 385.60 1.023 ANGLE ca-ca-ca 66.600 120.020 ca-ca-ha 48.200 119.880 ca-sy-o 65.800 108.350 ca-sy-n2 64.200 103.010 same as ca-sy-ne, penalty score= 2.8 ca-ca-sy 61.500 119.420 ca-ca-nh 68.300 120.950 c3-nh-ca 63.400 119.980 h1-c3-nh 49.600 109.790 c3-nh-c3 63.200 114.510 hn-n2-sy 48.000 111.170 same as hn-n2-s6, penalty score= 1.0 o -sy-o 72.500 121.410 n2-sy-o 69.600 123.530 h1-c3-h1 39.200 108.460 DIHE ca-ca-ca-ca 4 14.500 180.000 2.000 ca-ca-ca-ha 4 14.500 180.000 2.000 hn-n2-sy-ca 3 1.500 180.000 -3.000 same as X -ne-sy-X hn-n2-sy-ca 3 20.400 180.000 1.000 same as X -ne-sy-X , penalty score=160.5 ca-ca-sy-o 6 7.800 180.000 2.000 ca-ca-sy-n2 6 7.800 180.000 2.000 ca-ca-ca-sy 4 14.500 180.000 2.000 ca-ca-ca-nh 4 14.500 180.000 2.000 ca-ca-nh-c3 4 4.200 180.000 2.000 h1-c3-nh-ca 6 0.000 0.000 2.000 ha-ca-ca-nh 4 14.500 180.000 2.000 h1-c3-nh-c3 6 0.000 0.000 2.000 ha-ca-ca-sy 4 14.500 180.000 2.000 hn-n2-sy-o 3 1.500 180.000 -3.000 same as X -ne-sy-X hn-n2-sy-o 3 20.400 180.000 1.000 same as X -ne-sy-X , penalty score=160.5 ha-ca-ca-ha 4 14.500 180.000 2.000 IMPROPER ca-ca-ca-sy 1.1 180.0 2.0 Using the default value ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) ca-ca-ca-ca 1.1 180.0 2.0 Using the default value ca-ca-ca-nh 1.1 180.0 2.0 Using the default value c3-c3-nh-ca 1.1 180.0 2.0 Using the default value NONBON ca 1.9080 0.0860 nh 1.8240 0.1700 c3 1.9080 0.1094 sy 2.0000 0.2500 o 1.6612 0.2100 n2 1.8240 0.1700 hn 0.6000 0.0157 h1 1.3870 0.0157 ha 1.4590 0.0150