A1H8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C3 | sing | 1.39Å | 1.33Å | |
| C3 | N3 | doub | 1.28Å | 1.32Å | |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | O1 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.36Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | F2 | sing | 1.35Å | 1.35Å | |
| N1 | N3 | sing | 1.40Å | 1.36Å | |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 124.8° | 126.9° |
| N1 | C1 | C4 | 111.4° | 109.5° |
| C1 | N1 | N3 | 121.5° | 127.0° |
| N1 | C1 | H1 | 109.0° | 109.5° |
| N1 | C1 | H2 | 109.0° | 109.4° |
| N1 | C2 | N2 | 97.1° | 103.7° |
| C2 | N1 | N3 | 113.7° | 106.1° |
| N1 | C2 | H3 | 112.5° | 110.6° |
| N1 | C2 | H4 | 112.5° | 110.7° |
| C2 | N2 | C3 | 111.8° | 106.5° |
| N2 | C2 | H3 | 112.5° | 110.6° |
| N2 | C2 | H4 | 112.5° | 110.6° |
| C2 | N2 | H5 | 124.1° | 126.7° |
| N2 | C3 | N3 | 111.3° | 112.0° |
| N2 | C3 | H6 | 124.3° | 124.0° |
| C3 | N2 | H5 | 124.1° | 126.8° |
| C3 | N3 | N1 | 105.6° | 111.6° |
| N3 | C3 | H6 | 124.4° | 124.0° |
| C1 | C4 | O1 | 119.8° | 120.0° |
| C1 | C4 | C5 | 119.4° | 120.0° |
| C4 | C1 | H1 | 109.0° | 109.5° |
| C4 | C1 | H2 | 109.0° | 109.5° |
| O1 | C4 | C5 | 120.8° | 120.0° |
| C4 | C5 | C6 | 128.4° | 120.1° |
| C4 | C5 | C10 | 115.5° | 120.2° |
| C5 | C6 | C7 | 123.8° | 119.8° |
| C5 | C6 | F2 | 119.9° | 120.1° |
| C6 | C5 | C10 | 116.1° | 119.7° |
| C6 | C7 | C8 | 116.7° | 120.1° |
| C7 | C6 | F2 | 116.3° | 120.1° |
| C6 | C7 | H7 | 121.6° | 119.9° |
| C7 | C8 | C9 | 123.2° | 120.3° |
| C7 | C8 | F1 | 118.3° | 119.8° |
| C8 | C7 | H7 | 121.6° | 119.9° |
| C8 | C9 | C10 | 118.0° | 120.3° |
| C9 | C8 | F1 | 118.5° | 119.9° |
| C8 | C9 | H8 | 121.0° | 119.8° |
| C9 | C10 | C5 | 122.2° | 119.9° |
| C10 | C9 | H8 | 121.0° | 119.9° |
| C9 | C10 | H9 | 118.9° | 120.1° |
| C5 | C10 | H9 | 118.9° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | N3 | 179.9° | 180.0° |
| C1 | N1 | C2 | N2 | 175.6° | 180.0° |
| C1 | N1 | N3 | C3 | 173.0° | 180.0° |
| N1 | C1 | C4 | H1 | 120.3° | 120.0° |
| N1 | C1 | C4 | H2 | 120.3° | 119.9° |
| N1 | C1 | C4 | O1 | 10.5° | 0.1° |
| N1 | C1 | C4 | C5 | 169.4° | 180.0° |
| N1 | C1 | H1 | H2 | 119.1° | 120.0° |
| C1 | N1 | C2 | H3 | 57.7° | 61.4° |
| C1 | N1 | C2 | H4 | 66.4° | 61.4° |
| N1 | C2 | N2 | H3 | 117.9° | 118.6° |
| N1 | C2 | N2 | H4 | 117.9° | 118.7° |
| N1 | C2 | N2 | C3 | 0.1° | 0.0° |
| C2 | N1 | N3 | C3 | 7.0° | 0.0° |
| C2 | N1 | C1 | C4 | 110.7° | 90.0° |
| C2 | N1 | C1 | H1 | 129.0° | 30.0° |
| C2 | N1 | C1 | H2 | 9.6° | 150.0° |
| N1 | C2 | H3 | H4 | 125.8° | 122.9° |
| N1 | C2 | N2 | H5 | 179.9° | 180.0° |
| C2 | N2 | C3 | H5 | 180.0° | 179.9° |
| C2 | N2 | C3 | N3 | 4.2° | 0.0° |
| N2 | C2 | N1 | N3 | 4.3° | 0.0° |
| N2 | C2 | H3 | H4 | 125.8° | 122.8° |
| C2 | N2 | C3 | H6 | 175.8° | 180.0° |
| N2 | C3 | N3 | H6 | 180.0° | 179.9° |
| N2 | C3 | N3 | N1 | 6.7° | 0.0° |
| C3 | N2 | C2 | H3 | 118.0° | 118.5° |
| C3 | N2 | C2 | H4 | 117.9° | 118.7° |
| N3 | C3 | N2 | H5 | 175.8° | 180.0° |
| C1 | C4 | O1 | C5 | 179.9° | 179.9° |
| C1 | C4 | C5 | C6 | 41.4° | 180.0° |
| C4 | C1 | N1 | N3 | 69.3° | 90.0° |
| C1 | C4 | C5 | C10 | 140.0° | 0.6° |
| C4 | C1 | H1 | H2 | 119.1° | 120.0° |
| O1 | C4 | C5 | C6 | 138.5° | 0.1° |
| O1 | C4 | C5 | C10 | 40.1° | 179.4° |
| O1 | C4 | C1 | H1 | 130.8° | 120.0° |
| O1 | C4 | C1 | H2 | 109.8° | 120.0° |
| C4 | C5 | C6 | C10 | 178.6° | 179.4° |
| C4 | C5 | C6 | C7 | 179.4° | 180.0° |
| C4 | C5 | C10 | C9 | 179.3° | 179.7° |
| C4 | C5 | C6 | F2 | 1.1° | 0.1° |
| C5 | C4 | C1 | H1 | 49.1° | 60.0° |
| C5 | C4 | C1 | H2 | 70.3° | 60.1° |
| C4 | C5 | C10 | H9 | 0.7° | 0.4° |
| C5 | C6 | C7 | F2 | 179.6° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.6° |
| C6 | C5 | C10 | C9 | 0.5° | 0.4° |
| C5 | C6 | C7 | H7 | 179.4° | 179.7° |
| C6 | C5 | C10 | H9 | 179.5° | 179.8° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | C8 | F1 | 179.8° | 179.7° |
| C7 | C6 | C5 | C10 | 0.8° | 0.6° |
| C7 | C8 | C9 | F1 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C6 | F2 | 179.8° | 179.5° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 179.9° | 179.9° |
| C10 | C9 | C8 | F1 | 179.9° | 180.0° |
| C9 | C10 | C5 | H9 | 180.0° | 179.8° |
| F1 | C8 | C7 | H7 | 0.1° | 0.0° |
| F1 | C8 | C9 | H8 | 0.1° | 0.0° |
| F2 | C6 | C5 | C10 | 179.7° | 179.5° |
| F2 | C6 | C7 | H7 | 0.2° | 0.2° |
| N3 | N1 | C1 | H1 | 51.0° | 149.9° |
| N3 | N1 | C1 | H2 | 170.5° | 29.9° |
| N3 | N1 | C2 | H3 | 122.2° | 118.6° |
| N3 | N1 | C2 | H4 | 113.6° | 118.7° |
| N1 | N3 | C3 | H6 | 173.3° | 179.9° |
| C5 | C10 | C9 | H8 | 179.9° | 179.9° |
| H3 | C2 | N2 | H5 | 62.0° | 61.4° |
| H4 | C2 | N2 | H5 | 62.1° | 61.3° |
| H6 | C3 | N2 | H5 | 4.2° | 0.1° |
| H8 | C9 | C10 | H9 | 0.1° | 0.1° |
