A1H4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.43Å | |
| N5 | S2 | sing | 1.66Å | 1.64Å | |
| O3 | S2 | doub | 1.42Å | 1.43Å | |
| C1 | S2 | sing | 1.81Å | 1.75Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.9° | 119.9° |
| C9 | C8 | C7 | 119.9° | 120.6° |
| C9 | C8 | H21 | 120.0° | 119.7° |
| C8 | C9 | H22 | 120.1° | 120.0° |
| C9 | C10 | C11 | 135.0° | 134.0° |
| C9 | C10 | C14 | 119.1° | 120.0° |
| C10 | C9 | H22 | 120.1° | 120.1° |
| C10 | C11 | C12 | 108.8° | 107.0° |
| C11 | C10 | C14 | 105.9° | 106.0° |
| C10 | C11 | H23 | 125.6° | 126.5° |
| C11 | C12 | N13 | 107.5° | 109.9° |
| C12 | C11 | H23 | 125.6° | 126.5° |
| C11 | C12 | H24 | 126.2° | 125.0° |
| C8 | C7 | C6 | 120.5° | 120.6° |
| C8 | C7 | H20 | 119.8° | 119.7° |
| C7 | C8 | H21 | 120.1° | 119.7° |
| C10 | C14 | N13 | 108.5° | 107.2° |
| C10 | C14 | C6 | 121.1° | 119.3° |
| C12 | N13 | C14 | 109.3° | 109.9° |
| N13 | C12 | H24 | 126.2° | 125.1° |
| C12 | N13 | H15 | 125.3° | 125.1° |
| C7 | C6 | C14 | 119.5° | 119.7° |
| C7 | C6 | N5 | 123.5° | 120.2° |
| C6 | C7 | H20 | 119.7° | 119.7° |
| N13 | C14 | C6 | 130.4° | 133.5° |
| C14 | N13 | H15 | 125.4° | 125.1° |
| C14 | C6 | N5 | 117.0° | 120.2° |
| C6 | N5 | S2 | 124.2° | 120.0° |
| C6 | N5 | H19 | 105.7° | 120.0° |
| N5 | S2 | O3 | 108.6° | 104.3° |
| N5 | S2 | C1 | 106.3° | 104.4° |
| N5 | S2 | O4 | 106.3° | 104.3° |
| S2 | N5 | H19 | 105.7° | 120.0° |
| O3 | S2 | C1 | 108.1° | 110.5° |
| O3 | S2 | O4 | 118.8° | 121.0° |
| C1 | S2 | O4 | 108.2° | 110.6° |
| S2 | C1 | H18 | 109.5° | 109.5° |
| S2 | C1 | H16 | 109.5° | 109.5° |
| S2 | C1 | H17 | 109.4° | 109.5° |
| H18 | C1 | H16 | 109.4° | 109.5° |
| H18 | C1 | H17 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H22 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 179.6° | 179.7° |
| C9 | C8 | C7 | H21 | 180.0° | 180.0° |
| C8 | C9 | C10 | C14 | 0.9° | 0.2° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | H20 | 178.9° | 180.0° |
| C9 | C10 | C11 | C14 | 178.8° | 180.0° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.2° |
| C9 | C10 | C14 | N13 | 178.7° | 180.0° |
| C9 | C10 | C14 | C6 | 0.9° | 0.0° |
| C10 | C9 | C8 | H21 | 180.0° | 179.8° |
| C9 | C10 | C11 | H23 | 0.9° | 0.1° |
| C10 | C11 | C12 | H23 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.7° | 0.0° |
| C11 | C10 | C14 | N13 | 0.3° | 0.0° |
| C11 | C10 | C14 | C6 | 179.9° | 180.0° |
| C10 | C11 | C12 | H24 | 179.2° | 179.9° |
| C11 | C10 | C9 | H22 | 0.4° | 0.1° |
| C12 | C11 | C10 | C14 | 0.3° | 0.0° |
| C11 | C12 | N13 | H24 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 1.0° | 0.0° |
| C11 | C12 | N13 | H15 | 179.1° | 180.0° |
| C8 | C7 | C6 | H20 | 180.0° | 180.0° |
| C8 | C7 | C6 | C14 | 1.1° | 0.2° |
| C8 | C7 | C6 | N5 | 178.8° | 180.0° |
| C7 | C8 | C9 | H22 | 179.9° | 180.0° |
| C10 | C14 | N13 | C12 | 0.8° | 0.0° |
| C10 | C14 | C6 | C7 | 0.2° | 0.2° |
| C10 | C14 | N13 | C6 | 179.5° | 180.0° |
| C10 | C14 | C6 | N5 | 177.9° | 180.0° |
| C14 | C10 | C11 | H23 | 179.8° | 179.9° |
| C14 | C10 | C9 | H22 | 179.1° | 179.9° |
| C10 | C14 | N13 | H15 | 179.2° | 180.0° |
| C12 | N13 | C14 | H15 | 180.0° | 180.0° |
| C12 | N13 | C14 | C6 | 179.7° | 180.0° |
| N13 | C12 | C11 | H23 | 179.3° | 179.9° |
| C7 | C6 | C14 | N13 | 179.6° | 179.7° |
| C7 | C6 | C14 | N5 | 177.8° | 179.8° |
| C7 | C6 | N5 | S2 | 86.2° | 35.5° |
| C6 | C7 | C8 | H21 | 178.9° | 180.0° |
| C7 | C6 | N5 | H19 | 35.8° | 144.5° |
| N13 | C14 | C6 | N5 | 2.6° | 0.0° |
| C14 | N13 | C12 | H24 | 179.0° | 179.9° |
| C14 | C6 | N5 | S2 | 91.4° | 144.8° |
| C14 | C6 | C7 | H20 | 178.9° | 179.8° |
| C14 | C6 | N5 | H19 | 146.6° | 35.3° |
| C6 | C14 | N13 | H15 | 0.3° | 0.1° |
| C6 | N5 | S2 | H19 | 122.0° | 180.0° |
| C6 | N5 | S2 | O3 | 38.9° | 56.0° |
| C6 | N5 | S2 | C1 | 77.2° | 60.0° |
| C6 | N5 | S2 | O4 | 167.7° | 176.1° |
| N5 | C6 | C7 | H20 | 1.3° | 0.0° |
| N5 | S2 | O3 | C1 | 114.9° | 111.7° |
| N5 | S2 | O3 | O4 | 121.4° | 116.8° |
| N5 | S2 | C1 | O4 | 113.8° | 111.6° |
| N5 | S2 | C1 | H18 | 180.0° | 180.0° |
| N5 | S2 | C1 | H16 | 60.0° | 60.0° |
| N5 | S2 | C1 | H17 | 60.0° | 60.0° |
| O3 | S2 | C1 | O4 | 129.8° | 136.8° |
| O3 | S2 | C1 | H18 | 63.6° | 68.4° |
| O3 | S2 | C1 | H16 | 56.4° | 51.6° |
| O3 | S2 | C1 | H17 | 176.4° | 171.7° |
| O3 | S2 | N5 | H19 | 160.9° | 123.9° |
| S2 | C1 | H18 | H16 | 120.0° | 120.0° |
| S2 | C1 | H18 | H17 | 120.0° | 120.0° |
| S2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C1 | S2 | N5 | H19 | 44.8° | 120.0° |
| O4 | S2 | C1 | H18 | 66.2° | 68.4° |
| O4 | S2 | C1 | H16 | 173.8° | 171.6° |
| O4 | S2 | C1 | H17 | 53.8° | 51.6° |
| O4 | S2 | N5 | H19 | 70.3° | 3.9° |
| H18 | C1 | H16 | H17 | 120.0° | 120.0° |
| H20 | C7 | C8 | H21 | 1.1° | 0.0° |
| H21 | C8 | C9 | H22 | 0.1° | 0.1° |
| H23 | C11 | C12 | H24 | 0.8° | 0.0° |
| H24 | C12 | N13 | H15 | 1.0° | 0.0° |
