MOG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.34Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | O9 | sing | 1.35Å | 1.31Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.18Å | |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | O9 | sing | 1.34Å | 1.32Å | Aromatic |
| C8 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.9° | 120.2° |
| C2 | N1 | HN1 | 118.8° | 119.9° |
| N1 | C2 | N3 | 120.2° | 122.0° |
| N1 | C2 | N2 | 123.7° | 119.1° |
| C6 | N1 | HN1 | 118.3° | 119.9° |
| N1 | C6 | C5 | 117.2° | 118.3° |
| N1 | C6 | O6 | 119.0° | 120.9° |
| N3 | C2 | N2 | 116.2° | 119.0° |
| C2 | N3 | C4 | 119.4° | 121.1° |
| C2 | N2 | HN21 | 123.6° | 120.0° |
| C2 | N2 | HN22 | 107.1° | 120.0° |
| N3 | C4 | C5 | 121.2° | 119.7° |
| N3 | C4 | O9 | 124.0° | 134.1° |
| C5 | C4 | O9 | 114.7° | 106.2° |
| C4 | C5 | C6 | 119.2° | 118.8° |
| C4 | C5 | N7 | 104.5° | 106.8° |
| C4 | O9 | C8 | 99.9° | 108.2° |
| C6 | C5 | N7 | 136.3° | 134.4° |
| C5 | C6 | O6 | 123.8° | 120.8° |
| C5 | N7 | C8 | 104.4° | 108.6° |
| N7 | C8 | O9 | 116.5° | 110.1° |
| N7 | C8 | C10 | 120.7° | 125.0° |
| O9 | C8 | C10 | 122.8° | 125.0° |
| C8 | C10 | H101 | 120.7° | 109.5° |
| C8 | C10 | H102 | 108.2° | 109.5° |
| C8 | C10 | H103 | 108.2° | 109.5° |
| H101 | C10 | H102 | 108.3° | 109.4° |
| H101 | C10 | H103 | 108.2° | 109.4° |
| H102 | C10 | H103 | 101.7° | 109.5° |
| HN21 | N2 | HN22 | 107.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | N3 | N2 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | O6 | 179.8° | 179.9° |
| N1 | C2 | N2 | HN21 | 180.0° | 180.0° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | N2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | O6 | 179.9° | 179.9° |
| N1 | C6 | C5 | N7 | 179.9° | 179.8° |
| HN1 | N1 | C2 | N3 | 180.0° | 180.0° |
| HN1 | N1 | C2 | N2 | 0.1° | 0.0° |
| HN1 | N1 | C6 | C5 | 179.9° | 180.0° |
| HN1 | N1 | C6 | O6 | 0.2° | 0.1° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | O9 | 180.0° | 180.0° |
| N3 | C2 | N2 | HN21 | 0.1° | 0.0° |
| N3 | C2 | N2 | HN22 | 125.2° | 180.0° |
| N2 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.2° | 180.0° |
| N3 | C4 | C5 | O9 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N7 | 179.9° | 179.8° |
| N3 | C4 | O9 | C8 | 179.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 179.8° |
| C4 | C5 | C6 | O6 | 179.7° | 179.9° |
| C4 | C5 | N7 | C8 | 0.0° | 0.3° |
| C5 | C4 | O9 | C8 | 0.1° | 0.0° |
| O9 | C4 | C5 | C6 | 179.9° | 180.0° |
| O9 | C4 | C5 | N7 | 0.0° | 0.2° |
| C4 | O9 | C8 | N7 | 0.1° | 0.2° |
| C4 | O9 | C8 | C10 | 179.5° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 179.9° |
| N7 | C5 | C6 | O6 | 0.2° | 0.3° |
| C5 | N7 | C8 | O9 | 0.1° | 0.3° |
| C5 | N7 | C8 | C10 | 179.5° | 179.9° |
| N7 | C8 | O9 | C10 | 179.5° | 179.8° |
| N7 | C8 | C10 | H101 | 180.0° | 179.8° |
| N7 | C8 | C10 | H102 | 54.7° | 60.3° |
| N7 | C8 | C10 | H103 | 54.7° | 59.8° |
| O9 | C8 | C10 | H101 | 0.4° | 0.0° |
| O9 | C8 | C10 | H102 | 125.8° | 120.0° |
| O9 | C8 | C10 | H103 | 124.8° | 120.0° |
| C8 | C10 | H101 | H102 | 125.3° | 120.0° |
| C8 | C10 | H101 | H103 | 125.2° | 120.0° |
| C8 | C10 | H102 | H103 | 113.8° | 120.1° |
| H101 | C10 | H102 | H103 | 113.9° | 119.9° |
