Remark line goes here MASS BOND ANGLE DIHE c -c3-n8-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0 IMPROPER c3-o -c -o 1.1 180.0 2.0 Using general improper torsional angle X- o- c- o, penalty score= 3.0) NONBON