remark goes here MASS BOND ANGLE ca-c3-c1 64.784 110.735 Calculated with empirical approach c1-c1-cx 56.500 177.990 same as c1-c1-c3 c1-cx-hc 48.400 109.750 same as c1-c3-hc c1-cx-cx 64.500 111.590 same as c1-c3-c3 DIHE IMPROPER NONBON