A1H0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | I1 | sing | 2.09Å | 2.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 1.01Å | 1.00Å | |
| N1 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.1° | 109.5° |
| C1 | C2 | N1 | 109.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.5° | 109.5° |
| C3 | C2 | N1 | 110.8° | 109.5° |
| C2 | C3 | C8 | 120.6° | 120.0° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | H4 | 107.6° | 109.4° |
| N1 | C2 | H4 | 107.8° | 109.4° |
| C2 | N1 | H9 | 109.5° | 111.0° |
| C2 | N1 | H10 | 109.4° | 110.9° |
| C3 | C8 | C7 | 121.0° | 120.0° |
| C8 | C3 | C4 | 118.7° | 120.0° |
| C3 | C8 | H8 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.3° | 120.0° |
| C8 | C7 | H7 | 120.4° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C3 | C4 | C5 | 121.0° | 120.0° |
| C3 | C4 | H5 | 119.5° | 120.0° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| C7 | C6 | I1 | 119.7° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C5 | C4 | H5 | 119.5° | 120.0° |
| C4 | C5 | H6 | 120.3° | 120.0° |
| C5 | C6 | I1 | 119.7° | 120.1° |
| C6 | C5 | H6 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H9 | N1 | H10 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | N1 | 123.9° | 120.0° |
| C1 | C2 | C3 | H4 | 118.5° | 120.0° |
| C1 | C2 | N1 | H4 | 116.8° | 120.0° |
| C1 | C2 | C3 | C8 | 144.8° | 80.3° |
| C1 | C2 | C3 | C4 | 34.8° | 100.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | N1 | H9 | 180.0° | 60.0° |
| C1 | C2 | N1 | H10 | 60.0° | 64.0° |
| C3 | C2 | N1 | H4 | 117.5° | 119.9° |
| C2 | C3 | C8 | C4 | 179.6° | 179.8° |
| C2 | C3 | C8 | C7 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | C4 | H5 | 0.1° | 0.1° |
| C2 | C3 | C8 | H8 | 0.0° | 0.0° |
| C3 | C2 | N1 | H9 | 54.3° | 180.0° |
| C3 | C2 | N1 | H10 | 174.3° | 56.1° |
| N1 | C2 | C3 | C8 | 91.4° | 39.8° |
| N1 | C2 | C3 | C4 | 89.0° | 140.0° |
| N1 | C2 | C1 | H1 | 55.6° | 60.0° |
| N1 | C2 | C1 | H2 | 175.6° | 59.9° |
| N1 | C2 | C1 | H3 | 64.4° | 180.0° |
| C2 | N1 | H9 | H10 | 120.0° | 123.9° |
| C3 | C8 | C7 | H8 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.2° | 0.5° |
| C8 | C3 | C4 | C5 | 0.3° | 0.3° |
| C8 | C3 | C2 | H4 | 26.3° | 159.7° |
| C8 | C3 | C4 | H5 | 179.7° | 179.7° |
| C3 | C8 | C7 | H7 | 179.8° | 179.7° |
| C7 | C8 | C3 | C4 | 0.3° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C8 | C7 | C6 | I1 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | H4 | 153.4° | 20.1° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| C4 | C3 | C8 | H8 | 179.7° | 179.8° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | I1 | 180.0° | 179.9° |
| C7 | C6 | C5 | H6 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | I1 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 179.9° | 179.9° |
| C5 | C6 | C7 | H7 | 179.9° | 179.9° |
| I1 | C6 | C5 | H6 | 0.1° | 0.1° |
| I1 | C6 | C7 | H7 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.4° | 180.0° |
| H2 | C1 | C2 | H4 | 58.6° | 60.0° |
| H3 | C1 | C2 | H4 | 178.6° | 60.0° |
| H4 | C2 | N1 | H9 | 63.2° | 60.0° |
| H4 | C2 | N1 | H10 | 56.8° | 176.0° |
| H5 | C4 | C5 | H6 | 0.2° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
