ODK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N8 | C11 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | N8 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.39Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C2 | sing | 1.41Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | C1 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | C1 | sing | 1.47Å | 1.53Å | |
| O10 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | O9 | sing | 1.35Å | 1.23Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N5 | N3 | sing | 1.28Å | 1.24Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C12 | C14 | 119.8° | 119.0° |
| C7 | C12 | H12 | 120.1° | 120.5° |
| C12 | C7 | N8 | 120.6° | 120.6° |
| C12 | C7 | C4 | 119.2° | 119.7° |
| C14 | C12 | H12 | 120.1° | 120.5° |
| C12 | C14 | C13 | 118.5° | 118.5° |
| C12 | C14 | H14 | 120.8° | 120.8° |
| C13 | C14 | H14 | 120.8° | 120.7° |
| C14 | C13 | C11 | 119.4° | 119.4° |
| C14 | C13 | H13 | 120.3° | 120.3° |
| C11 | C13 | H13 | 120.3° | 120.3° |
| C13 | C11 | N8 | 121.3° | 120.9° |
| C13 | C11 | H11 | 119.3° | 119.6° |
| N8 | C11 | H11 | 119.3° | 119.5° |
| C11 | N8 | C7 | 120.4° | 121.6° |
| N8 | C7 | C4 | 120.2° | 119.7° |
| C7 | C4 | N3 | 123.1° | 126.3° |
| C7 | C4 | C2 | 128.3° | 126.2° |
| N3 | C4 | C2 | 108.6° | 107.5° |
| C4 | N3 | N5 | 109.9° | 110.9° |
| C4 | C2 | C1 | 103.5° | 105.3° |
| C4 | C2 | H2 | 128.2° | 127.4° |
| C1 | C2 | H2 | 128.2° | 127.4° |
| C2 | C1 | N5 | 110.0° | 106.5° |
| C2 | C1 | C6 | 127.0° | 126.7° |
| N5 | C1 | C6 | 123.0° | 126.8° |
| C1 | N5 | N3 | 108.0° | 109.8° |
| C1 | N5 | HN5 | 126.0° | 125.1° |
| C1 | C6 | O10 | 120.0° | 120.0° |
| C1 | C6 | O9 | 120.7° | 120.0° |
| O10 | C6 | O9 | 119.3° | 120.0° |
| C6 | O9 | HO9 | 109.5° | 117.0° |
| N3 | N5 | HN5 | 126.0° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C12 | C14 | H12 | 180.0° | 179.8° |
| C7 | C12 | C14 | C13 | 0.0° | 0.0° |
| C7 | C12 | C14 | H14 | 180.0° | 180.0° |
| C12 | C7 | N8 | C11 | 1.4° | 0.1° |
| C12 | C7 | N8 | C4 | 177.8° | 179.9° |
| C12 | C7 | C4 | N3 | 29.0° | 0.3° |
| C12 | C7 | C4 | C2 | 153.7° | 180.0° |
| C12 | C14 | C13 | H14 | 180.0° | 180.0° |
| C12 | C14 | C13 | C11 | 0.2° | 0.0° |
| C12 | C14 | C13 | H13 | 179.8° | 180.0° |
| C14 | C12 | C7 | N8 | 0.8° | 0.1° |
| C14 | C12 | C7 | C4 | 178.6° | 180.0° |
| H12 | C12 | C14 | C13 | 180.0° | 179.7° |
| H12 | C12 | C14 | H14 | 0.1° | 0.2° |
| H12 | C12 | C7 | N8 | 179.2° | 179.7° |
| H12 | C12 | C7 | C4 | 1.4° | 0.2° |
| C14 | C13 | C11 | H13 | 180.0° | 180.0° |
| C14 | C13 | C11 | N8 | 0.4° | 0.0° |
| C14 | C13 | C11 | H11 | 179.6° | 180.0° |
| H14 | C14 | C13 | C11 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| C13 | C11 | N8 | H11 | 180.0° | 179.9° |
| C13 | C11 | N8 | C7 | 1.2° | 0.1° |
| H13 | C13 | C11 | N8 | 179.6° | 180.0° |
| H13 | C13 | C11 | H11 | 0.4° | 0.1° |
| C11 | N8 | C7 | C4 | 179.2° | 180.0° |
| H11 | C11 | N8 | C7 | 178.7° | 180.0° |
| N8 | C7 | C4 | N3 | 148.9° | 179.7° |
| N8 | C7 | C4 | C2 | 28.4° | 0.0° |
| C7 | C4 | N3 | C2 | 177.8° | 179.8° |
| C7 | C4 | C2 | C1 | 178.2° | 180.0° |
| C7 | C4 | C2 | H2 | 1.8° | 0.1° |
| C7 | C4 | N3 | N5 | 178.5° | 179.8° |
| N3 | C4 | C2 | C1 | 0.6° | 0.2° |
| N3 | C4 | C2 | H2 | 179.4° | 179.7° |
| C4 | N3 | N5 | C1 | 0.6° | 0.5° |
| C4 | N3 | N5 | HN5 | 179.5° | 179.9° |
| C4 | C2 | C1 | H2 | 180.0° | 179.9° |
| C4 | C2 | C1 | N5 | 0.3° | 0.0° |
| C4 | C2 | C1 | C6 | 179.2° | 180.0° |
| C2 | C4 | N3 | N5 | 0.8° | 0.4° |
| C2 | C1 | N5 | C6 | 179.5° | 180.0° |
| C2 | C1 | C6 | O10 | 145.6° | 0.0° |
| C2 | C1 | C6 | O9 | 33.8° | 180.0° |
| C2 | C1 | N5 | N3 | 0.2° | 0.3° |
| C2 | C1 | N5 | HN5 | 179.8° | 180.0° |
| H2 | C2 | C1 | N5 | 179.7° | 180.0° |
| H2 | C2 | C1 | C6 | 0.8° | 0.0° |
| N5 | C1 | C6 | O10 | 33.8° | 180.0° |
| N5 | C1 | C6 | O9 | 146.9° | 0.0° |
| C1 | N5 | N3 | HN5 | 180.0° | 179.7° |
| C1 | C6 | O10 | O9 | 179.4° | 180.0° |
| C1 | C6 | O9 | HO9 | 179.4° | 180.0° |
| C6 | C1 | N5 | N3 | 179.6° | 179.7° |
| C6 | C1 | N5 | HN5 | 0.4° | 0.0° |
| O10 | C6 | O9 | HO9 | 0.0° | 0.1° |
