ACD MASS c3 12.010 0.878 same as c3 hc 1.008 0.135 same as hc c2 12.01 0.878 #P. Tosco,Biochemistry 2013 ha 1.008 0.135 same as hc c 12.010 0.616 same as c o 16.000 0.434 same as o BOND c3-hc 337.30 1.092 same as c3-hc c3-c3 303.10 1.535 same as c3-c3 c3-c2 317.00 1.510 #P. Tosco,Biochemistry 2013 c2-ha 367.00 1.080 #P. Tosco,Biochemistry 2013 c2-c2 560.00 1.320 #P. Tosco,Biochemistry 2013 c3-c 328.30 1.508 same as c -c3 c -o 648.00 1.214 same as c -o ANGLE c3-c3-hc 46.370 110.050 same as c3-c3-hc c3-c3-c3 63.210 110.630 same as c3-c3-c3 hc-c3-hc 39.430 108.350 same as hc-c3-hc c3-c3-c2 70.000 109.500 #P. Tosco,Biochemistry 2013 c3-c2-ha 50.000 119.700 #P. Tosco,Biochemistry 2013 c3-c2-c2 63.000 127.000 #P. Tosco,Biochemistry 2013 hc-c3-c2 50.000 109.500 #P. Tosco,Biochemistry 2013 c2-c2-ha 35.000 113.300 #P. Tosco,Biochemistry 2013 c2-c3-c2 50.000 118.500 #P. Tosco,Biochemistry 2013 c3-c3-c 63.790 110.530 same as c -c3-c3 c3-c -o 68.030 123.110 same as c3-c -o hc-c3-c 47.200 109.680 same as c -c3-hc o-c -o 78.170 130.380 same as o -c -o DIHE c3-c3-c3-hc 1 0.160 0.000 3.000 same as hc-c3-c3-c3 c3-c3-c3-c3 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 c3-c3-c3-c3 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 c3-c3-c3-c3 1 0.200 180.000 1.000 same as c3-c3-c3-c3 hc-c3-c3-hc 1 0.150 0.000 3.000 same as hc-c3-c3-hc X -c2-c2- X 4 26.60 180.000 2.000 #P. Tosco,Biochemistry 2013 X -c2-c3- X 6 0.000 0.000 1.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c3 1 0.150 180.000 -5.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c3 1 0.300 180.000 -4.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c3 1 0.800 180.000 -3.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c3 1 0.200 0.000 -2.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c3 1 0.800 0.000 1.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c2 1 0.080 0.000 -4.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c2 1 0.600 180.000 -3.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c2 1 0.650 0.000 -2.000 #P. Tosco,Biochemistry 2013 c2-c2-c3-c2 1 1.100 0.000 1.000 #P. Tosco,Biochemistry 2013 c3-c3-c3-c 1 0.156 0.000 3.000 same as X -c3-c3-X c3-c3-c -o 1 0.000 180.000 2.000 same as X -c -c3-X hc-c3-c3-c 1 0.156 0.000 3.000 same as X -c3-c3-X hc-c3-c -o 1 0.800 0.000 -1.000 same as hc-c3-c -o hc-c3-c -o 1 0.080 180.000 3.000 same as hc-c3-c -o IMPROPER c2-c3-c2-ha 1.1 180.0 2.0 Using default value c3-c3-c -o 1.1 180.0 2.0 Using default value NONBON c3 1.9080 0.1094 same as c3 hc 1.4870 0.0157 same as hc c2 1.9080 0.0860 #P. Tosco,Biochemistry 2013 ha 1.4870 0.0157 same as hc c 1.9080 0.0860 same as c o 1.6612 0.2100 same as o