Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C8 | N7 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.30Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 104.7° | 107.5° |
| C8 | N9 | HN9 | 127.8° | 126.2° |
| N9 | C8 | N7 | 114.0° | 109.9° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| C4 | N9 | HN9 | 127.5° | 126.3° |
| N9 | C4 | C5 | 106.3° | 106.0° |
| N9 | C4 | N3 | 125.0° | 134.9° |
| N7 | C8 | H8 | 120.6° | 125.0° |
| C8 | N7 | C5 | 104.3° | 109.5° |
| N7 | C5 | C6 | 131.5° | 134.7° |
| N7 | C5 | C4 | 110.8° | 107.1° |
| C6 | C5 | C4 | 117.7° | 118.2° |
| C5 | C6 | N6 | 121.7° | 120.8° |
| C5 | C6 | N1 | 115.2° | 118.5° |
| C5 | C4 | N3 | 128.7° | 119.1° |
| N6 | C6 | N1 | 123.1° | 120.7° |
| C6 | N6 | HN61 | 121.7° | 120.1° |
| C6 | N6 | HN62 | 107.8° | 120.0° |
| C6 | N1 | C2 | 119.7° | 121.2° |
| HN61 | N6 | HN62 | 107.9° | 120.0° |
| N1 | C2 | N3 | 131.5° | 122.5° |
| N1 | C2 | H2 | 115.4° | 118.8° |
| N3 | C2 | H2 | 113.1° | 118.7° |
| C2 | N3 | C4 | 107.2° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 180.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.6° | 0.2° |
| C8 | N9 | C4 | C5 | 0.0° | 0.2° |
| C8 | N9 | C4 | N3 | 179.9° | 180.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | H8 | 179.6° | 179.9° |
| N9 | C4 | C5 | N7 | 0.4° | 0.3° |
| N9 | C4 | C5 | C6 | 179.6° | 179.7° |
| N9 | C4 | C5 | N3 | 179.9° | 179.8° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| HN9 | N9 | C8 | N7 | 179.6° | 180.0° |
| HN9 | N9 | C8 | H8 | 0.4° | 0.1° |
| HN9 | N9 | C4 | C5 | 180.0° | 179.8° |
| HN9 | N9 | C4 | N3 | 0.1° | 0.0° |
| C8 | N7 | C5 | C6 | 179.4° | 179.6° |
| C8 | N7 | C5 | C4 | 0.6° | 0.4° |
| H8 | C8 | N7 | C5 | 179.4° | 179.8° |
| N7 | C5 | C6 | C4 | 180.0° | 179.2° |
| N7 | C5 | C6 | N6 | 0.4° | 0.6° |
| N7 | C5 | C6 | N1 | 179.8° | 179.6° |
| N7 | C5 | C4 | N3 | 179.5° | 179.8° |
| C5 | C6 | N6 | N1 | 179.8° | 179.8° |
| C5 | C6 | N6 | HN61 | 180.0° | 179.8° |
| C5 | C6 | N6 | HN62 | 54.7° | 0.5° |
| C5 | C6 | N1 | C2 | 0.3° | 0.2° |
| C6 | C5 | C4 | N3 | 0.5° | 0.5° |
| C4 | C5 | C6 | N6 | 179.6° | 179.8° |
| C4 | C5 | C6 | N1 | 0.2° | 0.5° |
| C5 | C4 | N3 | C2 | 0.2° | 0.2° |
| C6 | N6 | HN61 | HN62 | 125.3° | 179.7° |
| N6 | C6 | N1 | C2 | 179.8° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.2° | 0.1° |
| N1 | C6 | N6 | HN62 | 125.1° | 179.7° |
| C6 | N1 | C2 | N3 | 0.7° | 0.0° |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| H2 | C2 | N3 | C4 | 179.6° | 180.0° |
