Remark line goes here MASS BOND ANGLE DIHE ca-ca-ce-c3 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=237.0 hc-c3-ce-c2 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 hc-c3-ce-c2 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=237.0 ca-ca-ce-c2 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=237.0 hc-c3-ce-ca 1 0.380 180.000 -3.000 same as hc-c3-c2-c2 hc-c3-ce-ca 1 1.150 0.000 1.000 same as hc-c3-c2-c2, penalty score=324.0 IMPROPER c2-c3-ce-ca 1.1 180.0 2.0 Using the default value ce-ha-c2-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 47.1 (use general term)) ca-ca-ca-ce 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) NONBON