8IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | C8 | sing | 2.10Å | 2.08Å | |
| O6 | C6 | doub | 1.22Å | 1.27Å | |
| C8 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| N2 | C2 | sing | 1.37Å | 1.35Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.36Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.46Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.31Å | 1.35Å | |
| N3 | C4 | sing | 1.34Å | 1.39Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.47Å | |
| C5 | N7 | sing | 1.36Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I | C8 | N9 | 119.2° | 125.1° |
| I | C8 | N7 | 123.9° | 125.1° |
| O6 | C6 | N1 | 118.2° | 120.8° |
| O6 | C6 | C5 | 128.1° | 120.8° |
| N9 | C8 | N7 | 116.8° | 109.8° |
| C8 | N9 | C4 | 102.0° | 107.5° |
| C8 | N9 | HN9 | 130.0° | 126.3° |
| C8 | N7 | C5 | 101.9° | 109.3° |
| C4 | N9 | HN9 | 128.0° | 126.2° |
| N9 | C4 | N3 | 119.0° | 134.1° |
| N9 | C4 | C5 | 111.5° | 106.1° |
| C2 | N2 | HN21 | 117.6° | 120.0° |
| C2 | N2 | HN22 | 109.3° | 120.0° |
| N2 | C2 | N1 | 117.6° | 119.0° |
| N2 | C2 | N3 | 117.6° | 119.0° |
| HN21 | N2 | HN22 | 109.2° | 120.0° |
| C2 | N1 | C6 | 121.2° | 120.3° |
| C2 | N1 | HN11 | 119.0° | 119.8° |
| N1 | C2 | N3 | 124.8° | 121.9° |
| C6 | N1 | HN11 | 119.8° | 119.8° |
| N1 | C6 | C5 | 113.7° | 118.3° |
| C2 | N3 | C4 | 112.6° | 121.1° |
| N3 | C4 | C5 | 129.4° | 119.7° |
| C4 | C5 | C6 | 118.4° | 118.6° |
| C4 | C5 | N7 | 107.7° | 107.3° |
| C6 | C5 | N7 | 133.9° | 134.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I | C8 | N9 | N7 | 177.3° | 180.0° |
| I | C8 | N9 | C4 | 178.7° | 180.0° |
| I | C8 | N9 | HN9 | 1.3° | 0.0° |
| I | C8 | N7 | C5 | 178.0° | 180.0° |
| O6 | C6 | N1 | C2 | 179.5° | 179.8° |
| O6 | C6 | N1 | C5 | 179.1° | 179.9° |
| O6 | C6 | N1 | HN11 | 0.5° | 0.1° |
| O6 | C6 | C5 | C4 | 178.9° | 179.9° |
| O6 | C6 | C5 | N7 | 1.3° | 0.1° |
| C8 | N9 | C4 | HN9 | 180.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.1° | 180.0° |
| C8 | N9 | C4 | C5 | 1.4° | 0.0° |
| N9 | C8 | N7 | C5 | 0.9° | 0.0° |
| N7 | C8 | N9 | C4 | 1.4° | 0.0° |
| N7 | C8 | N9 | HN9 | 178.6° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| C8 | N7 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.6° | 180.0° |
| N9 | C4 | N3 | C5 | 179.4° | 180.0° |
| N9 | C4 | C5 | C6 | 179.2° | 180.0° |
| N9 | C4 | C5 | N7 | 1.0° | 0.0° |
| HN9 | N9 | C4 | N3 | 0.9° | 0.0° |
| HN9 | N9 | C4 | C5 | 178.6° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.3° | 179.7° |
| N2 | C2 | N1 | N3 | 179.2° | 179.8° |
| N2 | C2 | N1 | C6 | 179.9° | 179.8° |
| N2 | C2 | N1 | HN11 | 0.2° | 0.2° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| HN21 | N2 | C2 | N1 | 180.0° | 179.8° |
| HN21 | N2 | C2 | N3 | 0.7° | 0.0° |
| HN22 | N2 | C2 | N1 | 54.7° | 0.5° |
| HN22 | N2 | C2 | N3 | 124.6° | 179.7° |
| C2 | N1 | C6 | HN11 | 180.0° | 179.6° |
| N1 | C2 | N3 | C4 | 0.8° | 0.2° |
| C2 | N1 | C6 | C5 | 0.3° | 0.4° |
| C6 | N1 | C2 | N3 | 0.9° | 0.4° |
| N1 | C6 | C5 | C4 | 0.2° | 0.2° |
| N1 | C6 | C5 | N7 | 179.7° | 179.8° |
| HN11 | N1 | C2 | N3 | 179.1° | 180.0° |
| HN11 | N1 | C6 | C5 | 179.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | N7 | 179.6° | 180.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
