290
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.35Å | |
| C4 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.48Å | |
| C5 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | N1 | doub | 1.32Å | 1.35Å | |
| C6 | C61 | sing | 1.51Å | 1.50Å | |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.36Å | |
| N3 | C2 | sing | 1.35Å | 1.35Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C61 | H61 | sing | 1.09Å | 1.10Å | |
| C61 | H61A | sing | 1.09Å | 1.10Å | |
| C61 | H61B | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 123.8° | 118.9° |
| C5 | C4 | N9 | 110.5° | 106.3° |
| C4 | C5 | C6 | 117.4° | 118.6° |
| C4 | C5 | N7 | 106.4° | 107.1° |
| N3 | C4 | N9 | 125.7° | 134.7° |
| C4 | N3 | C2 | 117.0° | 119.7° |
| C4 | N3 | HN3 | 121.5° | 120.1° |
| C4 | N9 | C8 | 104.8° | 107.6° |
| C4 | N9 | HN9 | 127.6° | 126.2° |
| C6 | C5 | N7 | 136.2° | 134.3° |
| C5 | C6 | N1 | 115.9° | 119.4° |
| C5 | C6 | C61 | 121.8° | 120.3° |
| C5 | N7 | C8 | 106.6° | 109.2° |
| N1 | C6 | C61 | 122.3° | 120.3° |
| C6 | N1 | C2 | 122.6° | 121.7° |
| C6 | C61 | H61 | 109.5° | 109.5° |
| C6 | C61 | H61A | 109.5° | 109.5° |
| C6 | C61 | H61B | 109.4° | 109.5° |
| N9 | C8 | N7 | 111.8° | 109.7° |
| N9 | C8 | H8 | 124.1° | 125.1° |
| C8 | N9 | HN9 | 127.6° | 126.2° |
| N7 | C8 | H8 | 124.1° | 125.1° |
| N1 | C2 | N3 | 123.2° | 121.6° |
| N1 | C2 | O2 | 121.1° | 119.2° |
| N3 | C2 | O2 | 115.7° | 119.2° |
| C2 | N3 | HN3 | 121.5° | 120.2° |
| H61 | C61 | H61A | 109.5° | 109.4° |
| H61 | C61 | H61B | 109.4° | 109.5° |
| H61A | C61 | H61B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | N9 | 179.0° | 179.8° |
| C4 | C5 | C6 | N7 | 178.8° | 179.9° |
| C4 | C5 | C6 | N1 | 1.0° | 0.0° |
| C4 | C5 | C6 | C61 | 179.3° | 180.0° |
| C5 | C4 | N9 | C8 | 1.0° | 0.1° |
| C4 | C5 | N7 | C8 | 0.5° | 0.4° |
| C5 | C4 | N3 | C2 | 1.0° | 0.1° |
| C5 | C4 | N3 | HN3 | 179.0° | 180.0° |
| C5 | C4 | N9 | HN9 | 179.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.1° |
| N3 | C4 | C5 | N7 | 179.4° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 179.8° |
| C4 | N3 | C2 | N1 | 1.5° | 0.1° |
| C4 | N3 | C2 | HN3 | 180.0° | 179.9° |
| C4 | N3 | C2 | O2 | 178.5° | 179.9° |
| N3 | C4 | N9 | HN9 | 0.1° | 0.1° |
| N9 | C4 | C5 | C6 | 178.8° | 179.8° |
| N9 | C4 | C5 | N7 | 0.3° | 0.2° |
| C4 | N9 | C8 | HN9 | 180.0° | 179.9° |
| C4 | N9 | C8 | N7 | 1.4° | 0.3° |
| N9 | C4 | N3 | C2 | 179.9° | 179.7° |
| C4 | N9 | C8 | H8 | 178.6° | 180.0° |
| N9 | C4 | N3 | HN3 | 0.1° | 0.2° |
| C5 | C6 | N1 | C61 | 178.3° | 180.0° |
| C6 | C5 | N7 | C8 | 179.4° | 179.6° |
| C5 | C6 | N1 | C2 | 0.6° | 0.0° |
| C5 | C6 | C61 | H61 | 79.0° | 90.0° |
| C5 | C6 | C61 | H61A | 41.0° | 150.0° |
| C5 | C6 | C61 | H61B | 161.0° | 30.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| N7 | C5 | C6 | C61 | 1.9° | 0.0° |
| C5 | N7 | C8 | N9 | 1.2° | 0.4° |
| C5 | N7 | C8 | H8 | 178.8° | 179.9° |
| C6 | N1 | C2 | N3 | 0.7° | 0.0° |
| C6 | N1 | C2 | O2 | 179.3° | 180.0° |
| N1 | C6 | C61 | H61 | 99.2° | 90.0° |
| N1 | C6 | C61 | H61A | 140.8° | 30.0° |
| N1 | C6 | C61 | H61B | 20.8° | 150.0° |
| C61 | C6 | N1 | C2 | 178.8° | 180.0° |
| C6 | C61 | H61 | H61A | 120.0° | 120.0° |
| C6 | C61 | H61 | H61B | 120.0° | 120.1° |
| C6 | C61 | H61A | H61B | 120.0° | 120.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.7° |
| N7 | C8 | N9 | HN9 | 178.7° | 179.8° |
| N1 | C2 | N3 | O2 | 180.0° | 180.0° |
| N1 | C2 | N3 | HN3 | 178.5° | 180.0° |
| O2 | C2 | N3 | HN3 | 1.5° | 0.0° |
| H8 | C8 | N9 | HN9 | 1.3° | 0.1° |
| H61 | C61 | H61A | H61B | 120.0° | 119.9° |
