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-na 4 4.390 180.000 2.000 same as ca-ca-ce-na, penalty score=142.0 IMPROPER ca-ca-ca-os 1.1 180.0 2.0 Using the default value c -ca-ca-ca 1.1 180.0 2.0 Using the default value ca-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0) ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) cc-h4-cc-nd 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term)) c -cc-cc-cd 1.1 180.0 2.0 Using the default value ca-cc-cd-na 1.1 180.0 2.0 Using the default value ca-ca-ca-cd 1.1 180.0 2.0 Using the default value ca-na-ca-nb 1.1 180.0 2.0 Using the default value ca-h4-ca-nb 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 44.3 (use general term)) c -c3-n -c3 1.1 180.0 2.0 Using general improper torsional angle X-c3- n-c3, penalty score= 3.0) ca-cd-na-nd 1.1 180.0 2.0 Using the default value cc-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) NONBON