IGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.36Å | |
| N1 | C2 | sing | 1.33Å | 1.38Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| C2 | O2 | doub | 1.22Å | 1.26Å | |
| C4 | N3 | sing | 1.38Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.39Å | 1.48Å | Aromatic |
| C4 | N9 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.49Å | |
| N7 | C5 | sing | 1.38Å | 1.34Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.26Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| N7 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | N9 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 122.2° | 121.5° |
| N1 | C6 | C5 | 117.3° | 119.3° |
| N1 | C6 | N6 | 123.3° | 120.3° |
| N1 | C2 | N3 | 122.7° | 121.8° |
| N1 | C2 | O2 | 120.3° | 119.1° |
| N3 | C2 | O2 | 116.9° | 119.1° |
| C2 | N3 | C4 | 121.1° | 119.7° |
| C2 | N3 | HN3 | 119.4° | 120.1° |
| C4 | N3 | HN3 | 119.4° | 120.1° |
| N3 | C4 | C5 | 119.2° | 118.6° |
| N3 | C4 | N9 | 134.8° | 134.2° |
| C5 | C4 | N9 | 106.0° | 107.2° |
| C4 | C5 | C6 | 117.4° | 119.0° |
| C4 | C5 | N7 | 107.1° | 106.2° |
| C4 | N9 | C8 | 108.3° | 109.8° |
| C6 | C5 | N7 | 135.5° | 134.8° |
| C5 | C6 | N6 | 119.4° | 120.3° |
| C5 | N7 | C8 | 107.5° | 107.1° |
| C5 | N7 | HN7 | 126.2° | 126.5° |
| C6 | N6 | HN6 | 120.0° | 120.0° |
| C6 | N6 | HN6A | 120.0° | 120.0° |
| HN6 | N6 | HN6A | 120.0° | 120.0° |
| N7 | C8 | N9 | 111.2° | 109.8° |
| N7 | C8 | H8 | 124.4° | 125.1° |
| C8 | N7 | HN7 | 126.2° | 126.4° |
| N9 | C8 | H8 | 124.4° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | O2 | 179.4° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| N1 | C6 | C5 | N6 | 179.3° | 180.0° |
| N1 | C6 | C5 | N7 | 179.5° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.0° |
| N1 | C6 | N6 | HN6A | 180.0° | 180.0° |
| N1 | C2 | N3 | O2 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | N6 | 180.0° | 180.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| O2 | C2 | N3 | C4 | 179.8° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.2° | 0.0° |
| N3 | C4 | C5 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.0° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | N9 | C8 | 179.7° | 180.0° |
| HN3 | N3 | C4 | C5 | 180.0° | 180.0° |
| HN3 | N3 | C4 | N9 | 0.1° | 0.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | N6 | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C4 | C5 | N7 | HN7 | 180.0° | 180.0° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.0° |
| C4 | N9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C6 | N6 | HN6 | 179.3° | 180.0° |
| C5 | C6 | N6 | HN6A | 0.7° | 0.0° |
| C6 | C5 | N7 | C8 | 179.8° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.2° | 0.0° |
| N7 | C5 | C6 | N6 | 0.2° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| C5 | N7 | C8 | H8 | 179.9° | 180.0° |
| C6 | N6 | HN6 | HN6A | 180.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | HN7 | 179.9° | 180.0° |
| H8 | C8 | N7 | HN7 | 0.1° | 0.0° |
