Table 1.
Geometric parameters of Q-F pairs extracted from QM calculation of the acetamide-toluene complex, crystal structure and MD trajectories of peptide GPQGFO, and a non-redundant dataset of protein crystal structures.
| Methods | Pairs | dNM (Å) | θ (°) | ω (°) | dCγ-Π (Å) | τ (°) | χ(°) |
|---|---|---|---|---|---|---|---|
| QM | Acetamide-Methylbenzene | 3.2 | 8.2 | 149.1 | 4.9 | 46.7 | 65.9 |
| Crystal | La:Q-Ma:F | 3.3 | 8.4 | 159.2 | 5.3 | 61.1 | 93.0 |
| Ma:Q-Ta:F | 3.5 | 20.9 | 141.9 | 5.5 | 62.3 | 107.8 | |
| MD b | La:Q-Ma:F | 3.3 | 15.9 | 145.4 | 5.6 | 72.3 | 43.8 |
| 5.2 | −50.5 | 115.1 | |||||
| Ma:Q-Ta:F | 3.2 | 10.5 | 139.9 | 5.5 | 73.0 | 113.4 | |
| 5.5 | −78.4 | 122.4 | |||||
| Data mining c | Q-F | 3.5 ± 0.23 | 14.1 ± 6.1 | 146.3 ± 14.1 | 3.9 ± 0.8 | 72.1 ± 19.8 | 103.9 ± 37.1 |
| 3.9 ± 0.6 | −16.0 ± 14.9 | 122.2 ± 43.5 |
a Leading, middle and trailing chain of the triple helices were represented as L, M, and T, respectively. b The parameter values with the highest occurring frequencies were listed here. c The mean and standard deviation values were listed here.