Remark line goes here MASS BOND ANGLE DIHE ca-ca-cd-cc 1 3.770 180.000 2.000 same as ca-ca-ce-cc, penalty score=142.0 ca-ca-cd-ha 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0 IMPROPER cd-h4-cc-na 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term)) 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-os 1.1 180.0 2.0 Using the default value ca-ca-ca-na 1.1 180.0 2.0 Using the default value ca-cc-cd-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term)) ca-ca-ca-cd 1.1 180.0 2.0 Using the default value ca-cc-na-hn 1.1 180.0 2.0 Using general improper torsional angle X- X-na-hn, penalty score= 6.0) NONBON