Remark line goes here MASS BOND ANGLE s -p5-ss 60.245 111.870 Calculated with empirical approach for s-p5-ss n -c3-ss 64.530 108.880 same as nh-c3-ss, penalty score= 1.8 DIHE IMPROPER c -c -n -c3 1.1 180.0 2.0 Using the default value ca-n -c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0) c -ca-ca-ca 1.1 180.0 2.0 Using the default value ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0) NONBON