remark goes here MASS BOND n3-c 492.90 1.340 same as c2-n3 cd-c1 416.90 1.430 same as c1-c2 n1-c1 1006.5 1.14 same as n1-c1 ca-nb 467.4 1.352 same as ca-nb ANGLE n3-c -cd 67.125 114.880 Calculated with empirical approach hn-n3-c 47.800 119.380 same as c2-n3-hn c -cd-c1 64.635 117.825 Calculated with empirical approach c -cd-cd 65.000 123.470 same as c2-cd-cd cd-c1-n1 80.000 180.000 Calculated with empirical approach cd-cd-ca 65.000 123.130 same as c2-cd-ca c1-cd-cd 65.000 124.800 Calculated with empirical approach ca-os-c3 62.700 118.150 same as c2-os-c3 ca-c3-h1 47.300 109.050 same as c2-c3-h1 ca-c3-ss 66.164 109.580 Calculated with empirical approach ss-ca-nb 66.691 121.945 Calculated with empirical approach DIHE n3-c -cd-c1 1 1.000 180.000 2.000 same as X -c2-cd-X n3-c -cd-cd 1 1.000 180.000 2.000 same as X -c2-cd-X hn-n3-c -o 1 0.300 180.000 2.000 same as X -c2-n3-X hn-n3-c -cd 1 0.300 180.000 2.000 same as X -c2-n3-X c -cd-c1-n1 1 0.000 180.000 2.000 same as X -c1-c2-X o -c -cd-c1 1 1.000 180.000 2.000 same as X -c2-cd-X o -c -cd-cd 1 1.000 180.000 2.000 same as X -c2-cd-X cd-cd-ca-ca 1 2.550 180.000 2.000 same as X -c2-ca-X n1-c1-cd-cd 1 0.000 180.000 2.000 same as X -c1-c2-X ha-cd-ca-ca 1 2.550 180.000 2.000 same as X -c2-ca-X IMPROPER c1-c -cd-cd 1.1 180.0 2.0 Using default value ca-cd-cd-ha 1.1 180.0 2.0 Using default value ca-ca-ca-cd 1.1 180.0 2.0 Using default value ca-ca-ca-ha 1.1 180.0 2.0 Using default value ca-ca-ca-os 1.1 180.0 2.0 Using default value ca-ca-ca-oh 1.1 180.0 2.0 Using default value nb-ss-ca-ss 1.1 180.0 2.0 Using default value ca-ca-ca-nb 1.1 180.0 2.0 Using default value ca-ca-ca-ss 1.1 180.0 2.0 Using default value NONBON