Table 1. Mean ligand torsion angles, intermolecular hydrogen bonding distances and angles in the 2:1 complex with d(CTTTTGCAAAAG)2 taken over the final 500 ps of restrained molecular dynamics simulations.
| Torsion angles (degrees)a | |||
|---|---|---|---|
| ph–bz1 | bz1–bz2 | bz2–pip | |
| H33258 (1) | 11.7 (12.1) | 9.0 (13.9) | 17.4 (39.4) |
| H33258 (2) | 12.3 (11.4) | 17.6 (10.3) | –24.3 (15.7) |
| Hydrogen bond distance (H–X, Å)a and angles [N-H–A(N3)/T(O2), degrees]b | ||
|---|---|---|
| H33258 (1) | ||
| bz1 NH | A11 N3 2.91 (0.29) [117.8 (13.9)] | T3 O2 2.11 (0.24) [148.5 (17.3)] |
| bz2 NH | A10 N3 2.54 (0.33) [132.4 (19.2)] | T4 O2 2.53 (0.31) [129.7 (22.1)] |
| H33258 (2) | ||
| bz1 NH | A11 N3 2.99 (0.28) [112.4 (12.0)] | T3 O2 2.09 (0.19) [154.8 (12.3)] |
| bz2 NH | A10 N3 2.76 (0.22) [117.6 (12.6)] | T4 O2 2.22 (0.25) [146.3 (13.7)] |
aMean values given with standard deviations in parentheses.
bHydrogen bond angles for bifurcated interactions typically lie between 120 and 160°.