A1H4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.46Å | 1.41Å | Aromatic |
| C6 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.39Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| N9 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N5 | C6 | 118.5° | 121.6° |
| N5 | C4 | C3 | 122.9° | 121.3° |
| N5 | C4 | H16 | 118.5° | 119.4° |
| N5 | C6 | C7 | 131.7° | 133.7° |
| N5 | C6 | C10 | 121.7° | 120.4° |
| C4 | C3 | C2 | 119.7° | 119.5° |
| C4 | C3 | H15 | 120.2° | 120.2° |
| C3 | C4 | H16 | 118.6° | 119.3° |
| C7 | C6 | C10 | 106.6° | 105.9° |
| C6 | C7 | C8 | 108.5° | 107.1° |
| C6 | C7 | H17 | 125.8° | 126.4° |
| C6 | C10 | C2 | 120.2° | 118.9° |
| C6 | C10 | N9 | 107.9° | 107.4° |
| C7 | C8 | N9 | 108.0° | 109.9° |
| C8 | C7 | H17 | 125.8° | 126.5° |
| C7 | C8 | H18 | 126.0° | 125.1° |
| C3 | C2 | C10 | 117.0° | 118.2° |
| C3 | C2 | N1 | 120.6° | 120.9° |
| C2 | C3 | H15 | 120.2° | 120.2° |
| C8 | N9 | C10 | 109.1° | 109.8° |
| N9 | C8 | H18 | 126.0° | 125.0° |
| C8 | N9 | H1 | 125.5° | 125.1° |
| C2 | C10 | N9 | 132.0° | 133.7° |
| C10 | C2 | N1 | 122.4° | 120.9° |
| C10 | N9 | H1 | 125.5° | 125.1° |
| C2 | N1 | H13 | 109.5° | 120.0° |
| C2 | N1 | H14 | 109.5° | 120.0° |
| H13 | N1 | H14 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C4 | C3 | H16 | 180.0° | 180.0° |
| C4 | N5 | C6 | C7 | 179.9° | 179.7° |
| C4 | N5 | C6 | C10 | 0.0° | 0.4° |
| N5 | C4 | C3 | C2 | 0.0° | 0.0° |
| N5 | C4 | C3 | H15 | 180.0° | 179.9° |
| C6 | N5 | C4 | C3 | 0.0° | 0.3° |
| N5 | C6 | C7 | C10 | 179.9° | 179.9° |
| N5 | C6 | C7 | C8 | 180.0° | 180.0° |
| N5 | C6 | C10 | C2 | 0.0° | 0.1° |
| N5 | C6 | C10 | N9 | 180.0° | 180.0° |
| N5 | C6 | C7 | H17 | 0.0° | 0.1° |
| C6 | N5 | C4 | H16 | 180.0° | 179.7° |
| C4 | C3 | C2 | H15 | 180.0° | 179.9° |
| C4 | C3 | C2 | C10 | 0.1° | 0.3° |
| C4 | C3 | C2 | N1 | 180.0° | 180.0° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 0.0° | 0.1° |
| C7 | C6 | C10 | C2 | 180.0° | 180.0° |
| C7 | C6 | C10 | N9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H18 | 180.0° | 179.9° |
| C10 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C10 | C2 | C3 | 0.1° | 0.3° |
| C6 | C10 | N9 | C8 | 0.0° | 0.0° |
| C6 | C10 | C2 | N9 | 180.0° | 179.9° |
| C6 | C10 | C2 | N1 | 180.0° | 180.0° |
| C10 | C6 | C7 | H17 | 180.0° | 180.0° |
| C6 | C10 | N9 | H1 | 180.0° | 180.0° |
| C7 | C8 | N9 | H18 | 180.0° | 179.9° |
| C7 | C8 | N9 | C10 | 0.0° | 0.0° |
| C7 | C8 | N9 | H1 | 180.0° | 179.9° |
| C3 | C2 | C10 | N1 | 180.0° | 179.7° |
| C3 | C2 | C10 | N9 | 180.0° | 179.7° |
| C3 | C2 | N1 | H13 | 180.0° | 0.1° |
| C3 | C2 | N1 | H14 | 60.0° | 180.0° |
| C2 | C3 | C4 | H16 | 180.0° | 179.9° |
| C8 | N9 | C10 | C2 | 180.0° | 180.0° |
| C8 | N9 | C10 | H1 | 180.0° | 180.0° |
| N9 | C8 | C7 | H17 | 180.0° | 180.0° |
| C10 | C2 | C3 | H15 | 179.9° | 179.8° |
| C10 | C2 | N1 | H13 | 0.0° | 179.7° |
| C10 | C2 | N1 | H14 | 120.0° | 0.3° |
| C2 | C10 | N9 | H1 | 0.0° | 0.1° |
| N9 | C10 | C2 | N1 | 0.0° | 0.0° |
| C10 | N9 | C8 | H18 | 180.0° | 179.9° |
| N1 | C2 | C3 | H15 | 0.0° | 0.1° |
| C2 | N1 | H13 | H14 | 120.0° | 180.0° |
| H15 | C3 | C4 | H16 | 0.0° | 0.0° |
| H17 | C7 | C8 | H18 | 0.0° | 0.1° |
| H18 | C8 | N9 | H1 | 0.0° | 0.1° |
