Table 1.
Structure refinement statistics and analysis of (6-4)/GA–duplex
| Restrained molecular dynamics | |
| Number of distance restraints | 415 |
| Number of accepted structures | 20 |
| Pairwise rmsd, Å | 1.06 ± 0.35 |
| NOE violation energy | 212.20 ± 11.82 |
| Number NOE violations | |
| Greater than 0.3 Å | 0.40 ± 0.58 |
| Greater than 0.2 Å | 14.20 ± 1.53 |
| rmsd from restraints | 0.0715 ± 0.0020 |
| Relaxation matrix refinement | |
| Number of intensity restraints | 277 × 3 |
| Number of accepted structures | 10 |
| Pairwise rmsd, Å | 0.41 ± 0.18 |
| R1/6-factor | 0.0502 ± 0.0002 |
| x-plor energies, kcal/mol | |
| Total | −298.43 ± 2.56 |
| Bond length | −111.64 ± 1.08 |
| Bond angle | 452.13 ± 2.36 |
| Dihedral angle | 180.15 ± 1.69 |
| Improper angle | 22.55 ± 0.08 |
| Hydrogen bond | −177.81 ± 0.89 |
| Van der Waals | 1.86 ± 0.90 |
| Electrostatic | −1,209.33 ± 3.80 |
| Relaxation | 302.63 ± 1.37 |
| rmsd from ideal geometry | |
| Bond length | 0.0235 ± 0.0001 |
| Bond angle | 5.2405 ± 0.0218 |
| Improper angle | 6.1746 ± 0.0151 |