remark goes here MASS ns 14.010 0.530 same as n nu 14.010 0.530 same as nh BOND c3-ns 328.70 1.462 same as c3-n ns-hn 403.20 1.013 same as hn-n ns-c 427.60 1.379 same as c -n c3-nu 326.60 1.464 same as c3-nh nu-hn 404.60 1.012 same as hn-nh nu-c2 416.20 1.387 same as c2-nh C -ns 372.304 1.422 c -N 282.464 1.512 ANGLE c3-ns-hn 45.800 117.680 same as c3-n -hn c3-ns-c 63.390 120.690 same as c -n -c3 h1-c3-ns 49.840 108.880 same as h1-c3-n ns-c -o 74.220 123.050 same as n -c -o ns-c -c3 66.790 115.180 same as c3-c -n hn-ns-c 48.330 117.550 same as c -n -hn c -c3-ns 67.000 109.060 same as c -c3-n ns-c3-c3 65.910 111.610 same as c3-c3-n c3-c3-nu 66.210 110.460 same as c3-c3-nh c3-nu-hn 46.070 115.990 same as c3-nh-hn c3-nu-c2 62.400 123.710 same as c2-nh-c3 h1-c3-nu 49.570 109.790 same as h1-c3-nh nu-c2-n2 71.790 124.270 same as n2-c2-nh nu-c2-na 72.891 111.075 Calculated with empirical approach hn-nu-c2 48.590 115.090 same as c2-nh-hn CX-C -ns 68.543 121.530 o -c -N 81.645 120.930 c -N -CT 62.307 137.450 c -N -CX 68.788 119.900 c3-c -N 68.543 121.530 O -C -ns 81.645 120.930 C -ns-c3 68.788 119.900 C -ns-hn 54.751 114.310 c -N -H 68.788 120.00 DIHE c3-ns-c -o 1 2.500 180.000 2.000 same as X -c -n -X c3-ns-c -c3 1 0.000 0.000 -2.000 same as c3-c -n -c3 c3-ns-c -c3 1 1.500 180.000 1.000 same as c3-c -n -c3 h1-c3-ns-hn 1 0.000 0.000 2.000 same as X -c3-n -X h1-c3-ns-c 1 0.000 0.000 2.000 same as X -c3-n -X hn-ns-c -o 1 2.500 180.000 -2.000 same as hn-n -c -o hn-ns-c -o 1 2.000 0.000 1.000 same as hn-n -c -o hn-ns-c -c3 1 2.500 180.000 2.000 same as X -c -n -X c -c3-ns-hn 1 0.000 0.000 2.000 same as X -c3-n -X c -c3-ns-c 1 0.850 180.000 -2.000 same as c -n -c3-c c -c3-ns-c 1 0.800 0.000 1.000 same as c -n -c3-c hn-ns-c3-c3 1 0.000 0.000 2.000 same as X -c3-n -X c -ns-c3-c3 1 0.500 180.000 -4.000 same as c3-c3-n -c c -ns-c3-c3 1 0.150 180.000 -3.000 same as c3-c3-n -c c -ns-c3-c3 1 0.000 0.000 -2.000 same as c3-c3-n -c c -ns-c3-c3 1 0.530 0.000 1.000 same as c3-c3-n -c c3-c3-nu-hn 1 0.000 0.000 2.000 same as X -c3-nh-X c3-c3-nu-c2 1 0.000 0.000 2.000 same as X -c3-nh-X c3-nu-c2-n2 1 0.675 180.000 2.000 same as X -c2-nh-X c3-nu-c2-na 1 0.675 180.000 2.000 same as X -c2-nh-X h1-c3-nu-hn 1 0.000 0.000 2.000 same as X -c3-nh-X h1-c3-nu-c2 1 0.000 0.000 2.000 same as X -c3-nh-X hn-nu-c2-n2 1 0.675 180.000 2.000 same as X -c2-nh-X hn-nu-c2-na 1 0.675 180.000 2.000 same as X -c2-nh-X X -C -ns-X 1 0.000 0.0 -4. phi' X -C -ns-X 1 0.800 0.0 -3. X -ns-c3-X 1 0.850 180.000 -2.000 X -ns-c3-X 1 0.800 0.000 1.000 X -ns-c3-X 1 0.800 0.000 1.000 X -C -ns-X 1 1.800 0.0 -2. X -C -ns-X 1 2.000 0.0 1. X -c -N -X 1 0.000 0.0 -4. phi' X -c -N -X 1 0.800 0.0 -3. X -c -N -X 1 1.800 0.0 -2. X -c -N -X 1 2.000 0.0 1. IMPROPER c -c3-ns-hn 1.1 180.0 2.0 Using default value c3-ns-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) n2-na-c2-nu 1.1 180.0 2.0 Using default value c2-cc-na-cc 1.1 180.0 2.0 Using default value cd-h4-cc-na 1.1 180.0 2.0 Using default value cc-cd-cd-ha 1.1 180.0 2.0 Using default value c3-cd-cc-na 1.1 180.0 2.0 Using default value C*-CN-CB-CA 1.1 180.0 2.0 NA-CA-CN-CB 1.1 180.0 2.0 NONBON ns 1.8240 0.1700 same as n nu 1.8240 0.1700 same as nh