Remark line goes here MASS BOND ANGLE DIHE ca-ca-cc-c3 1 0.600 180.000 2.000 same as ca-ca-ce-c3, penalty score=136.0 ca-ca-cc-cd 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0 IMPROPER c3-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0) c3-ca-cc-cd 1.1 180.0 2.0 Using the default value ca-ca-ca-cc 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-na 1.1 180.0 2.0 Using the default value ca-cd-na-hn 1.1 180.0 2.0 Using general improper torsional angle X- X-na-hn, penalty score= 6.0) cc-h4-cd-na 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term)) NONBON