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 |