AX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N7 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N5 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.36Å | |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | N8 | sing | 1.38Å | 1.37Å | |
| C6 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | 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 | |
| N9 | HN9A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C2 | N3 | 120.8° | 120.0° |
| N7 | C2 | N1 | 118.6° | 120.0° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.4° | 120.0° |
| N3 | C2 | N1 | 120.6° | 120.0° |
| C2 | N3 | C4 | 120.2° | 120.0° |
| C2 | N1 | C6 | 119.5° | 120.0° |
| N5 | C4 | N9 | 120.5° | 120.0° |
| N5 | C4 | N3 | 120.0° | 120.0° |
| C4 | N5 | C6 | 119.4° | 120.0° |
| N9 | C4 | N3 | 119.5° | 120.0° |
| C4 | N9 | HN9 | 109.5° | 120.0° |
| C4 | N9 | HN9A | 109.5° | 119.9° |
| N8 | C6 | N5 | 118.5° | 120.0° |
| N8 | C6 | N1 | 121.2° | 120.0° |
| C6 | N8 | HN8 | 109.5° | 120.0° |
| C6 | N8 | HN8A | 109.4° | 120.0° |
| N5 | C6 | N1 | 120.3° | 120.0° |
| HN7 | N7 | HN7A | 109.5° | 119.9° |
| HN8 | N8 | HN8A | 109.4° | 120.1° |
| HN9 | N9 | HN9A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C2 | N3 | N1 | 179.7° | 179.7° |
| N7 | C2 | N3 | C4 | 178.8° | 180.0° |
| N7 | C2 | N1 | C6 | 179.3° | 180.0° |
| C2 | N7 | HN7 | HN7A | 120.0° | 179.9° |
| C2 | N3 | C4 | N5 | 1.6° | NaN° |
| C2 | N3 | C4 | N9 | 179.7° | 179.7° |
| N3 | C2 | N1 | C6 | 0.4° | 0.3° |
| N3 | C2 | N7 | HN7 | 125.4° | 0.0° |
| N3 | C2 | N7 | HN7A | 5.4° | 179.9° |
| N1 | C2 | N3 | C4 | 0.9° | 0.3° |
| C2 | N1 | C6 | N8 | 179.1° | 179.7° |
| C2 | N1 | C6 | N5 | 0.6° | NaN° |
| N1 | C2 | N7 | HN7 | 54.3° | 179.7° |
| N1 | C2 | N7 | HN7A | 174.3° | 0.4° |
| N5 | C4 | N9 | N3 | 178.7° | 179.7° |
| C4 | N5 | C6 | N8 | 179.9° | 180.0° |
| C4 | N5 | C6 | N1 | 1.3° | 0.3° |
| N5 | C4 | N9 | HN9 | 118.5° | 0.0° |
| N5 | C4 | N9 | HN9A | 121.5° | 180.0° |
| N9 | C4 | N5 | C6 | 179.5° | 180.0° |
| C4 | N9 | HN9 | HN9A | 120.0° | 180.0° |
| N3 | C4 | N5 | C6 | 1.8° | 0.3° |
| N3 | C4 | N9 | HN9 | 60.2° | 179.7° |
| N3 | C4 | N9 | HN9A | 59.8° | 0.3° |
| N8 | C6 | N5 | N1 | 178.6° | 179.7° |
| C6 | N8 | HN8 | HN8A | 119.9° | 180.0° |
| N5 | C6 | N8 | HN8 | 81.4° | 0.0° |
| N5 | C6 | N8 | HN8A | 38.6° | 180.0° |
| N1 | C6 | N8 | HN8 | 97.2° | 179.7° |
| N1 | C6 | N8 | HN8A | 142.9° | 0.3° |
