remark goes here MASS CE 12.01 BOND N*-CE 599.8 1.279 same as ce-n2 in gaff CE-H1 341.5 1.089 same as ce-ha in gaff CE-CA 366.0 1.472 same as ce-ca in gaff ANGLE CT-N*-CE 66.1 115.30 same c2-n2-c3 in gaff N*-CE-H1 52.9 119.51 same ha-ce-n2 in gaff N*-CE-CA 68.5 120.72 same ca-ce-n2 in gaff CE-CA-CA 64.9 120.66 same ca-ca-ce in gaff H1-CE-CA 46.7 116.87 same ca-ce-ha in gaff CA-CA-NC 69.2 122.63 same as ca-ca-nb in gaff CA-NC-CA 68.6 115.86 same as ca-nb-ca in gaff CT-CA-NC 62.722 121.320 same as c3-ca-nb (calculated empirically by antechamber) NC-CA-H4 51.8 115.94 same as h4-ca-nb in gaff CA-CT-H1 46.8 110.95 same as ca-c3-h1 in gaff CA-CT-OS 67.7 110.51 same as ca-c3-os in gaff DIHE CT-N*-CE-H1 1 4.150 180.000 2.000 same as X -c2-n2-X in gaff CT-N*-CE-CA 1 4.150 180.000 2.000 same as X -c2-n2-X in gaff N*-CE-CA-CA 1 2.550 180.000 2.000 same as X -c2-ca-X in gaff H1-CE-CA-CA 1 2.550 180.000 2.000 same as X -c2-ca-X in gaff IMPROPER NONBON CE 1.9080 0.0860 0.0