Q88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.39Å | 1.40Å | |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | N8 | sing | 1.38Å | 1.38Å | |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.2° | 121.2° |
| N1 | C2 | N3 | 121.2° | 122.4° |
| N1 | C2 | H2 | 119.4° | 118.8° |
| N1 | C6 | C5 | 118.7° | 118.5° |
| N1 | C6 | N6 | 120.4° | 120.8° |
| C2 | N3 | C4 | 121.7° | 120.6° |
| N3 | C2 | H2 | 119.4° | 118.8° |
| N3 | C4 | C5 | 119.3° | 119.1° |
| N3 | C4 | N9 | 134.5° | 134.7° |
| C5 | C4 | N9 | 106.2° | 106.1° |
| C4 | C5 | C6 | 117.8° | 118.1° |
| C4 | C5 | N7 | 107.3° | 107.3° |
| C4 | N9 | C8 | 107.1° | 107.4° |
| C4 | N9 | HN9 | 126.5° | 126.3° |
| C6 | C5 | N7 | 134.9° | 134.5° |
| C5 | C6 | N6 | 120.9° | 120.7° |
| C5 | N7 | C8 | 109.6° | 109.4° |
| C6 | N6 | HN6 | 109.5° | 119.9° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N8 | 124.8° | 125.1° |
| N7 | C8 | N9 | 109.9° | 109.8° |
| N8 | C8 | N9 | 125.3° | 125.2° |
| C8 | N8 | HN8 | 109.5° | 120.0° |
| C8 | N8 | HN8A | 109.5° | 120.0° |
| C8 | N9 | HN9 | 126.4° | 126.2° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| HN8 | N8 | HN8A | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 1.1° | 0.1° |
| C2 | N1 | C6 | C5 | 1.5° | 0.1° |
| C2 | N1 | C6 | N6 | 179.8° | 179.9° |
| C6 | N1 | C2 | N3 | 1.0° | 0.1° |
| N1 | C6 | C5 | C4 | 1.9° | 0.0° |
| N1 | C6 | C5 | N6 | 178.3° | 180.0° |
| N1 | C6 | C5 | N7 | 179.3° | 179.9° |
| C6 | N1 | C2 | H2 | 179.0° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.1° |
| N1 | C6 | N6 | HN6A | 120.0° | 179.9° |
| C2 | N3 | C4 | C5 | 1.6° | 0.0° |
| C2 | N3 | C4 | N9 | 179.6° | 179.9° |
| N3 | C4 | C5 | N9 | 178.6° | 179.9° |
| N3 | C4 | C5 | C6 | 2.0° | 0.0° |
| N3 | C4 | C5 | N7 | 180.0° | 179.9° |
| N3 | C4 | N9 | C8 | 179.3° | 179.9° |
| C4 | N3 | C2 | H2 | 178.9° | 180.0° |
| N3 | C4 | N9 | HN9 | 0.7° | 0.1° |
| C4 | C5 | C6 | N7 | 177.4° | 179.9° |
| C4 | C5 | C6 | N6 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 1.3° | 0.0° |
| C5 | C4 | N9 | C8 | 1.0° | 0.0° |
| C5 | C4 | N9 | HN9 | 179.0° | 179.9° |
| N9 | C4 | C5 | C6 | 179.5° | 179.9° |
| N9 | C4 | C5 | N7 | 1.4° | 0.0° |
| C4 | N9 | C8 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | N8 | 179.5° | 180.0° |
| C4 | N9 | C8 | HN9 | 180.0° | 180.0° |
| C6 | C5 | N7 | C8 | 178.9° | 179.9° |
| C5 | C6 | N6 | HN6 | 178.2° | 180.0° |
| C5 | C6 | N6 | HN6A | 61.7° | 0.0° |
| N7 | C5 | C6 | N6 | 2.4° | 0.1° |
| C5 | N7 | C8 | N8 | 179.6° | 180.0° |
| C5 | N7 | C8 | N9 | 0.7° | 0.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N7 | C8 | N8 | N9 | 179.7° | 179.9° |
| N7 | C8 | N8 | HN8 | 0.0° | 0.1° |
| N7 | C8 | N8 | HN8A | 120.0° | 180.0° |
| N7 | C8 | N9 | HN9 | 179.7° | 179.9° |
| C8 | N8 | HN8 | HN8A | 120.0° | 180.0° |
| N8 | C8 | N9 | HN9 | 0.5° | 0.0° |
| N9 | C8 | N8 | HN8 | 179.7° | 180.0° |
| N9 | C8 | N8 | HN8A | 59.7° | 0.1° |
