HDH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | sing | 1.36Å | 1.34Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C8 | sing | 1.48Å | 1.38Å | |
| N9 | C8 | sing | 1.35Å | 1.37Å | |
| N9 | N17 | sing | 1.37Å | 1.19Å | |
| C8 | O10 | doub | 1.22Å | 1.24Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O7 | H5 | sing | 0.97Å | 0.95Å | |
| N17 | H6 | sing | 1.01Å | 1.00Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| N17 | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C2 | 117.8° | 120.0° |
| O7 | C1 | C6 | 120.9° | 119.9° |
| C1 | O7 | H5 | 109.5° | 114.1° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C2 | C1 | C6 | 121.3° | 120.2° |
| C1 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C3 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | H2 | 120.2° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.1° |
| C1 | C6 | H4 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.9° | 119.8° |
| C3 | C4 | C8 | 117.1° | 120.1° |
| C4 | C3 | H2 | 120.3° | 120.0° |
| C6 | C5 | C4 | 119.4° | 119.9° |
| C6 | C5 | H3 | 120.3° | 120.1° |
| C5 | C6 | H4 | 120.4° | 119.9° |
| C5 | C4 | C8 | 122.0° | 120.1° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C4 | C8 | N9 | 111.3° | 120.0° |
| C4 | C8 | O10 | 120.6° | 120.0° |
| C8 | N9 | N17 | 122.5° | 120.0° |
| N9 | C8 | O10 | 128.1° | 120.0° |
| C8 | N9 | H7 | 118.7° | 120.0° |
| N9 | N17 | H6 | 109.5° | 111.0° |
| N17 | N9 | H7 | 118.7° | 120.0° |
| N9 | N17 | H8 | 109.5° | 111.0° |
| H6 | N17 | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C2 | C6 | 179.0° | 179.7° |
| O7 | C1 | C2 | C3 | 179.5° | 179.7° |
| O7 | C1 | C6 | C5 | 179.5° | 179.7° |
| O7 | C1 | C2 | H1 | 0.5° | 0.4° |
| O7 | C1 | C6 | H4 | 0.5° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C1 | C2 | C3 | H2 | 178.6° | 179.9° |
| C2 | C1 | C6 | H4 | 178.4° | 180.0° |
| C2 | C1 | O7 | H5 | 180.0° | 89.7° |
| C3 | C2 | C1 | C6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.3° | 0.0° |
| C2 | C3 | C4 | C8 | 179.4° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C1 | C2 | H1 | 179.5° | 180.0° |
| C1 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C1 | O7 | H5 | 1.0° | 90.0° |
| C3 | C4 | C5 | C6 | 1.3° | 0.0° |
| C3 | C4 | C5 | C8 | 176.9° | 180.0° |
| C3 | C4 | C8 | N9 | 60.1° | 180.0° |
| C3 | C4 | C8 | O10 | 119.0° | 0.0° |
| C4 | C3 | C2 | H1 | 178.6° | 180.0° |
| C3 | C4 | C5 | H3 | 178.7° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C8 | 178.2° | 180.0° |
| C5 | C4 | C8 | N9 | 116.9° | 0.0° |
| C5 | C4 | C8 | O10 | 64.0° | 180.0° |
| C5 | C4 | C3 | H2 | 177.7° | 179.9° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| C4 | C8 | N9 | O10 | 179.0° | 180.0° |
| C4 | C8 | N9 | N17 | 180.0° | 180.0° |
| C8 | C4 | C3 | H2 | 0.6° | 0.1° |
| C8 | C4 | C5 | H3 | 1.8° | 0.0° |
| C4 | C8 | N9 | H7 | 0.0° | 0.0° |
| C8 | N9 | N17 | H7 | 180.0° | 180.0° |
| C8 | N9 | N17 | H6 | 180.0° | 56.0° |
| C8 | N9 | N17 | H8 | 60.0° | 180.0° |
| N17 | N9 | C8 | O10 | 0.9° | 0.0° |
| N9 | N17 | H6 | H8 | 120.0° | 124.0° |
| O10 | C8 | N9 | H7 | 179.0° | 180.0° |
| H1 | C2 | C3 | H2 | 1.4° | 0.0° |
| H3 | C5 | C6 | H4 | 0.7° | 0.0° |
| H6 | N17 | N9 | H7 | 0.0° | 124.0° |
| H7 | N9 | N17 | H8 | 120.0° | 0.0° |
