remark goes here MASS CT 12.010 0.878 same as c3 HC 1.008 0.135 same as hc C 12.010 0.616 same as c O 16.000 0.434 same as o N 14.010 0.530 same as n H 1.008 0.161 same as hn H1 1.008 0.135 same as hc OS 16.000 0.465 same as os P 30.970 1.538 same as p4 O2 16.000 0.434 same as o CA 12.010 0.360 same as c2 HA 1.008 0.135 same as hc BOND CT-HC 337.30 1.092 same as c3-hc CT-C 328.30 1.508 same as c -c3 C -O 648.00 1.214 same as c -o C -N 478.20 1.345 same as c -n N -H 410.20 1.009 same as hn-n N -CT 330.60 1.460 same as c3-n CT-H1 337.30 1.092 same as c3-hc CT-CT 303.10 1.535 same as c3-c3 CT-OS 301.50 1.439 same as c3-os OS-P 311.60 1.636 same as os-p4 P -O2 456.40 1.503 same as o -p4 P -CT 247.20 1.833 same as c3-p4 CT-CA 328.30 1.508 same as c2-c3 CA-CA 478.40 1.387 same as ca-ca CA-HA 344.30 1.087 same as c2-hc ANGLE CT-C -O 68.000 123.110 same as c3-c -o CT-C -N 67.900 115.150 same as c3-c -n HC-CT-HC 39.400 108.350 same as hc-c3-hc HC-CT-C 47.200 109.680 same as c -c3-hc C -N -H 49.200 118.460 same as c -n -hn C -N -CT 63.900 121.350 same as c -n -c3 O -C -N 75.800 122.030 same as n -c -o N -CT-C 66.700 111.560 same as c -c3-n N -CT-H1 49.800 109.500 same as hc-c3-n N -CT-CT 65.900 112.130 same as c3-c3-n H -N -CT 46.000 116.780 same as c3-n -hn CT-CT-H1 46.400 110.050 same as c3-c3-hc CT-CT-OS 67.800 108.420 same as c3-c3-os C -CT-H1 47.200 109.680 same as c -c3-hc C -CT-CT 63.800 110.530 same as c -c3-c3 H1-CT-H1 39.400 108.350 same as hc-c3-hc CT-OS-P 77.600 117.480 same as c3-os-p4 H1-CT-OS 50.900 108.700 same as hc-c3-os OS-P -O2 43.100 116.670 same as o -p4-os OS-P -CT 41.200 98.010 same as c3-p4-os P -CT-N 0.000 0.000 ATTN, need revision P -CT-H1 53.200 109.590 same as hc-c3-p4 P -CT-CT 0.000 0.000 ATTN, need revision O2-P -O2 45.100 117.220 same as o -p4-o O2-P -CT 38.800 116.440 same as c3-p4-o CT-CT-HC 46.400 110.050 same as c3-c3-hc CT-CT-CA 63.700 110.960 same as c2-c3-c3 CT-CA-CA 64.300 123.420 same as c2-c2-c3 HC-CT-CA 47.000 110.490 same as c2-c3-hc CA-CA-HA 50.300 119.700 same as c2-c2-hc CA-CA-CA 67.200 119.970 same as ca-ca-ca DIHE CT-C -N -H 1 2.500 180.000 2.000 same as X -c -n -X CT-C -N -CT 1 2.500 180.000 2.000 same as X -c -n -X HC-CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X HC-CT-C -N 1 0.000 180.000 2.000 same as X -c -c3-X C -N -CT-C 1 0.000 0.000 2.000 same as X -c3-n -X C -N -CT-H1 1 0.000 0.000 2.000 same as X -c3-n -X C -N -CT-CT 1 0.000 0.000 2.000 same as X -c3-n -X O -C -N -H 1 2.500 180.000 2.000 same as X -c -n -X O -C -N -CT 1 2.500 180.000 2.000 same as X -c -n -X N -CT-C -O 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-C -N 1 0.000 180.000 2.000 same as X -c -c3-X N -CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X H -N -CT-C 1 0.000 0.000 2.000 same as X -c3-n -X H -N -CT-H1 1 0.000 0.000 2.000 same as X -c3-n -X H -N -CT-CT 1 0.000 0.000 2.000 same as X -c3-n -X CT-CT-OS-P 1 0.383 0.000 3.000 same as X -c3-os-X C -CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X C -CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X O -C -CT-H1 1 0.000 180.000 2.000 same as X -c -c3-X O -C -CT-CT 1 0.000 180.000 2.000 same as X -c -c3-X N -C -CT-H1 1 0.000 180.000 2.000 same as X -c -c3-X N -C -CT-CT 1 0.000 180.000 2.000 same as X -c -c3-X H1-CT-CT-H1 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-OS 1 0.156 0.000 3.000 same as X -c3-c3-X CT-OS-P -O2 1 1.050 180.000 2.000 same as X -os-p4-X CT-OS-P -CT 1 1.050 180.000 2.000 same as X -os-p4-X H1-CT-OS-P 1 0.383 0.000 3.000 same as X -c3-os-X OS-P -CT-N 1 0.133 0.000 3.000 same as X -c3-p4-X OS-P -CT-H1 1 0.133 0.000 3.000 same as X -c3-p4-X OS-P -CT-CT 1 0.133 0.000 3.000 same as X -c3-p4-X P -CT-N -C 1 0.000 0.000 2.000 same as X -c3-n -X P -CT-N -H 1 0.000 0.000 2.000 same as X -c3-n -X P -CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X P -CT-CT-CA 1 0.156 0.000 3.000 same as X -c3-c3-X O2-P -CT-N 1 0.133 0.000 3.000 same as X -c3-p4-X O2-P -CT-H1 1 0.133 0.000 3.000 same as X -c3-p4-X O2-P -CT-CT 1 0.133 0.000 3.000 same as X -c3-p4-X CT-CT-CA-CA 1 0.000 0.000 2.000 same as X -c2-c3-X N -CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X N -CT-CT-CA 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-HC 1 0.156 0.000 3.000 same as X -c3-c3-X H1-CT-CT-CA 1 0.156 0.000 3.000 same as X -c3-c3-X CT-CA-CA-HA 1 6.650 180.000 2.000 same as X -c2-c2-X CT-CA-CA-CA 1 6.650 180.000 2.000 same as X -c2-c2-X HC-CT-CA-CA 1 0.000 0.000 2.000 same as X -c2-c3-X CA-CA-CA-HA 1 6.650 180.000 2.000 same as X -c2-c2-X CA-CA-CA-CA 1 3.625 180.000 2.000 same as X -ca-ca-X HA-CA-CA-HA 1 6.650 180.000 2.000 same as X -c2-c2-X IMPROPER NONBON CT 1.9080 0.1094 same as c3 HC 1.4870 0.0157 same as hc C 1.9080 0.0860 same as c O 1.6612 0.2100 same as o N 1.8240 0.1700 same as n H 0.6000 0.0157 same as hn H1 1.4870 0.0157 same as hc OS 1.6837 0.1700 same as os P 2.1000 0.2000 same as p4 O2 1.6612 0.2100 same as o CA 1.9080 0.0860 same as ca HA 1.4870 0.0157 same as hc