Table 2.
Main-Chain Torsional Angles of the Optimized Alanine Tetrapeptides in the Conf1–Conf10 Conformations and the aβ, αL, αR, α2, β, and pII Conformations from the ALA-tet Data Set and Their QM Molecular Dipole Moments
| conformation | ϕ1/° | ψ1/° | ϕ2/° | ψ2/° | ϕ3/° | ψ3/° | μ/Debyea |
|---|---|---|---|---|---|---|---|
| Conf1 | −158.4 | 157.1 | −158.1 | 156.5 | −157.5 | 154.0 | 6.8721 |
| Conf2 | −158.3 | 155.7 | −158.9 | 152.6 | −80.1 | 84.7 | 2.1669 |
| Conf3 | −76.9 | 95.1 | 73.8 | −59.0 | −75.4 | 85.1 | 2.2505 |
| Conf4 | −159.1 | 156.0 | −79.9 | 87.9 | −160.7 | 143.3 | 4.2586 |
| Conf5 | −157.4 | 164.0 | −59.9 | −35.8 | −76.7 | 90.1 | 2.8701 |
| Conf6 | −85.5 | 64.8 | 51.8 | 28.1 | −179.0 | 139.2 | 5.8466 |
| Conf7 | 52.2 | −160.6 | −88.0 | 71.2 | −166.6 | −53.3 | 9.2910 |
| Conf8 | 69.3 | −74.8 | −52.8 | 134.4 | 54.3 | 33.9 | 3.2394 |
| Conf9 | 74.3 | −54.9 | 74.5 | −53.4 | 74.4 | −50.5 | 8.3039 |
| Conf10 | 66.8 | 20.1 | 45.6 | 42.3 | 68.6 | −74.5 | 8.0954 |
| aβ | −140.0 | 135.0 | −140.0 | 135.0 | −140.0 | 135.0 | 5.3779 |
| αL | 57.0 | 47.0 | 57.0 | 47.0 | 57.0 | 47.0 | 12.7255 |
| αR | −57.0 | −47.0 | −57.0 | −47.0 | −57.0 | −47.0 | 13.2536 |
| α 2 | −52.0 | −53.0 | −52.0 | −53.0 | −52.0 | −53.0 | 13.3017 |
| β | −119.0 | 113.0 | −119.0 | 113.0 | −119.0 | 113.0 | 1.9427 |
| pII | −79.0 | 150.0 | −79.0 | 150.0 | −79.0 | 150.0 | 5.4174 |
a
The QM molecular dipole moments are calculated at the MP2/aug-cc-pVTZ level of theory.