Triazol unit... MASS H4 1.008 H arom. bond. to C with 1 electrwd. group CC 12.01 From GAFF; i. e. cc FF atom type CD 12.01 From GAFF; i. e. cd FF atom type NA 14.01 From GAFF; i. e. na FF atom type NC 14.01 From GAFF; i. e. nc FF atom type ND 14.01 From GAFF; i. e. nd FF atom type BOND CD-H4 350.1 1.077 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CD-NA 438.8 1.357 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. NA-ND 535.7 1.347 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. NC-ND 602.9 1.302 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CC-NC 431.6 1.366 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CC-CD 504.0 1.378 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-CC 337.3 1.496 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-NA 334.7 1.453 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. ANGL NA-CD-H4 50.2 122.77 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. ND-NA-CD 70.2 110.39 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. NC-CC-CD 71.0 107.64 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. NC-ND-NA 76.0 107.64 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CC-NC-ND 72.5 109.55 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CC-CD-NA 72.9 104.78 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CC-CD-H4 47.2 132.44 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. HC-CG-CC 47.2 109.83 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-CC-NC 65.8 122.16 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-CC-CD 64.8 130.20 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-CG-CC 64.7 112.41 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. H1-CG-NA 49.9 109.56 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-NA-ND 65.7 120.27 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-NA-CD 62.6 129.34 FF cst from GAFF, Eq. val. from B3LYP/6-311+G** opt. CG-CG-NA 65.8 112.59 FF cst from GAFF, Eq. val. from GAFF OH-CG-OS 71.1 113.27 FF cst from GAFF, Eq. val. from GAFF H2-CG-NA 50.3 107.66 FF cst from GAFF, Eq. val. from GAFF OS-CG-NA 71.2 109.19 FF cst from GAFF, Eq. val. from GAFF DIHEDRAL X -CC-CD-X 4 16.000 180.00 2.0 From GAFF X -CC-NC-X 2 9.500 180.00 2.0 From GAFF X -NC-ND-X 1 4.000 180.00 2.0 From GAFF X -NA-ND-X 2 9.600 180.00 2.0 From GAFF X -NA-CD-X 4 6.800 180.00 2.0 From GAFF X -CG-CC-X 6 0.000 0.00 3.0 From GAFF X -CG-CG-X 9 1.400 0.00 3.0 From GAFF X -CG-NA-X 6 0.000 0.00 2.0 From GAFF X -CG-OH-X 3 0.500 0.00 3.0 From GAFF X -CG-OS-X 3 1.150 0.00 3.0 From GAFF IMPROPER CD-CG-NA-ND 1.1 180.0 2.0 CD-CG-CC-NC 1.1 180.0 2.0 NONBOND H4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor CC 1.9080 0.0860 OPLS CD 1.9080 0.0860 OPLS NA 1.8240 0.1700 OPLS NC 1.8240 0.1700 OPLS ND 1.8240 0.1700 OPLS