remark goes here MASS BOND c2-ha 354.50 1.080 same as c2-hc ANGLE ca-c3-n 66.180 112.065 Calculated with empirical approach ca-c3-c2 64.500 109.710 same as c2-c3-c2 n -c3-c2 66.276 111.740 Calculated with empirical approach DIHE IMPROPER ca-ca-ca-ha 1.1 180.0 2.0 Using default value ca-ca-ca-n 1.1 180.0 2.0 Using default value c2-c3-c2-ha 1.1 180.0 2.0 Using default value NONBON