chcl2 united atom OPLS MASS CG 14.00 0.00 LG 35.50 0.00 BOND LG-CG 367.000 1.77000 ANGL LG-CG-LG 77.000 111.820 NONB LG 1.90820 0.30000 CG 2.13270 0.11800