Table 1.
Main-Chain Torsional Angle Constraints for Geometry Optimizations of the Alanine Dipeptides from the ALA-di Data Set and Their QM Molecular Dipole Moments
| conformation | ϕ/° | ψ/° | μ/Debyea |
|---|---|---|---|
| C5 | −140 | 120 | 1.8190 |
| C7eq | −80 | 80 | 2.5090 |
| C7ax | 60 | −70 | 3.1220 |
| α 1 | −60 | −40 | 5.9446 |
| α 2 | −52 | −53 | 5.9848 |
| αl | 70 | 30 | 5.5989 |
| αp | 7 | −40 | 5.1311 |
| β 1 | −161.9 | 166.4 | 3.0836 |
| β 2 | −130 | 20 | 4.5831 |
| aβ | −140 | 135 | 2.2315 |
| αL | 57 | 47 | 5.7158 |
| αR | −57 | −47 | 5.9860 |
| β | −119 | 113 | 0.8758 |
| pII | −79 | 150 | 2.0894 |
a
The QM molecular dipole moments are calculated at the MP2/aug-cc-pVTZ level of theory.