remark goes here MASS BOND ANGLE c -nb-c 62.700 123.800 same as c -n2-c nb-c -ca 67.190 112.170 Calculated with empirical approach nb-c -nb 74.600 123.850 same as n2-c2-n2 nb-ca-c1 66.129 124.370 Calculated with empirical approach ca-c1-c2 0.000 0.000 ATTN, need revision c1-c2-c3 63.375 116.975 Calculated with empirical approach c1-ca-na 68.229 116.660 Calculated with empirical approach na-c1-c 0.000 0.000 ATTN, need revision c1-c -c 61.800 116.565 Calculated with empirical approach c -c1-os 0.000 0.000 ATTN, need revision c1-os-p5 58.615 117.750 Calculated with empirical approach DIHE IMPROPER ca-na-ca-nb 1.1 180.0 2.0 Using default value c -ca-ca-nb 1.1 180.0 2.0 Using default value c1-ca-ca-nb 1.1 180.0 2.0 Using default value c3-c1-c2-c2 1.1 180.0 2.0 Using default value c1-ca-ca-na 1.1 180.0 2.0 Using default value c1-ca-na-ca 1.1 180.0 2.0 Using default value o -o -o -o 1.1 180.0 2.0 Using default value NONBON