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Table 2 Newly derived torsion parameters obtained by fitting the torsional profiles to the PES obtained from torsion scans conducted at the MP2 level

From: Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

TT-I-J-K-L A-B-C-D V1, V2, V3
0-0-10-37-0 *-(NC=O)-CB-* 0.0, 2.7, 0.0
0-3-10-64-66 (C=ON)-(NC=O)-C5B-N5B − 0.31, − 5.82, 0.0
0-28-10-64-66 (HNCO)-(NC=O)-C5B-N5B 0.00, 1.29, 0.00
0-3-10-64-63 (C=ON)-(NC=O)-C5B-C5A 0.00, 7.97, 0.00
0-28-10-64-63 (HNCO)-(NC=O)-C5B-C5A 0.00, 7.97, 0.00
0-3-10-64-64 (C=ON)-(NC=O)-C5B-C5B 2.47, − 3.26, 0.00
0-28-10-64-64 (HNCO)-(NC=O)-C5B-C5B 0.00, 4.76, 0.00
0-3-10-64-65 (C=ON)-(NC=O)-C5B-N5A − 0.76, 8.14, 0.00
0-28-10-64-65 (HNCO)-(NC=O)-C5B-N5A 0.00, 5.27, 0.00
0-44-63-10-3 STHI-C5A)-(NC=O)-(C=ON) − 11.5, 6.60, 0.00
0-44-63-10-28 STHI-C5A)-(NC=O)-(HNCO) 0.00, 3.34, 0.00
  1. Atom types: 0 = wild card, 3 = carbonyl carbon, 10 = amide nitrogen, 28 = amide hydrogen, 37 = aromatic carbon, 44 = thiophene sulfur, 63 = alpha carbon, 64 = beta carbon, 65 = alpha aromatic heterocyclic 5-ring nitrogen, 66 = beta aromatic heterocyclic 5-ring nitrogen. TT corresponds to the torsion type index [18]