A1H3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C14 | sing | 1.36Å | 1.37Å | |
| C14 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | doub | 1.35Å | 1.32Å | |
| C9 | C8 | sing | 1.46Å | 1.45Å | |
| N3 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C8 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.39Å | 1.39Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| O | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N | sing | 1.34Å | 1.39Å | |
| N2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.46Å | 1.46Å | |
| C6 | C19 | sing | 1.41Å | 1.42Å | |
| N | C19 | sing | 1.35Å | 1.40Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C19 | O3 | doub | 1.22Å | 1.23Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | C14 | 115.6° | 120.0° |
| O2 | C13 | C12 | 124.5° | 120.0° |
| C13 | O2 | H20 | 109.5° | 114.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | O1 | 115.6° | 119.9° |
| C13 | C14 | C16 | 119.9° | 120.2° |
| C13 | C12 | C11 | 120.3° | 119.8° |
| C13 | C12 | H16 | 119.8° | 120.1° |
| O1 | C14 | C16 | 124.5° | 119.9° |
| C14 | O1 | H1 | 109.5° | 114.0° |
| C14 | C16 | C17 | 119.5° | 120.2° |
| C14 | C16 | H17 | 120.3° | 119.9° |
| C12 | C11 | C17 | 118.9° | 119.8° |
| C12 | C11 | C10 | 120.6° | 120.1° |
| C11 | C12 | H16 | 119.8° | 120.1° |
| C16 | C17 | C11 | 121.4° | 120.0° |
| C17 | C16 | H17 | 120.3° | 119.9° |
| C16 | C17 | H18 | 119.3° | 120.0° |
| C17 | C11 | C10 | 120.5° | 120.1° |
| C11 | C17 | H18 | 119.3° | 120.0° |
| C11 | C10 | C9 | 125.7° | 120.0° |
| C11 | C10 | H15 | 117.2° | 120.0° |
| C4 | C3 | N1 | 111.9° | 109.5° |
| C4 | C3 | H4 | 108.9° | 109.5° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C10 | C9 | C8 | 123.1° | 120.0° |
| C9 | C10 | H15 | 117.1° | 120.0° |
| C10 | C9 | H19 | 118.5° | 120.0° |
| C9 | C8 | N3 | 125.4° | 125.4° |
| C9 | C8 | N2 | 122.3° | 125.4° |
| C8 | C9 | H19 | 118.4° | 120.0° |
| C8 | N3 | C5 | 103.6° | 109.8° |
| N3 | C8 | N2 | 112.3° | 109.2° |
| N3 | C5 | N1 | 125.7° | 133.5° |
| N3 | C5 | C6 | 112.5° | 107.7° |
| C3 | N1 | C5 | 118.8° | 119.9° |
| C3 | N1 | C2 | 117.7° | 119.9° |
| N1 | C3 | H4 | 108.9° | 109.5° |
| N1 | C3 | H5 | 108.9° | 109.5° |
| C8 | N2 | C6 | 106.2° | 106.7° |
| C8 | N2 | C7 | 126.7° | 126.7° |
| C5 | N1 | C2 | 119.0° | 120.1° |
| N1 | C5 | C6 | 121.7° | 118.7° |
| N1 | C2 | O | 121.5° | 119.2° |
| N1 | C2 | N | 116.8° | 121.7° |
| C5 | C6 | N2 | 105.4° | 106.5° |
| C5 | C6 | C19 | 122.8° | 119.1° |
| O | C2 | N | 121.7° | 119.2° |
| C2 | N | C19 | 126.0° | 121.1° |
| C2 | N | C1 | 117.6° | 119.5° |
| C6 | N2 | C7 | 127.1° | 126.6° |
| N2 | C6 | C19 | 131.7° | 134.4° |
| N2 | C7 | H9 | 109.5° | 109.5° |
| N2 | C7 | H10 | 109.4° | 109.5° |
| N2 | C7 | H11 | 109.4° | 109.4° |
| C6 | C19 | N | 112.6° | 119.3° |
| C6 | C19 | O3 | 126.5° | 120.3° |
| C19 | N | C1 | 116.4° | 119.5° |
| N | C19 | O3 | 120.9° | 120.4° |
| N | C1 | C | 113.5° | 109.5° |
| N | C1 | H2 | 108.4° | 109.5° |
| N | C1 | H3 | 108.4° | 109.5° |
| C | C1 | H2 | 108.4° | 109.5° |
| C | C1 | H3 | 108.4° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.4° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C14 | C12 | 179.1° | 179.9° |
| O2 | C13 | C14 | O1 | 1.5° | 0.1° |
| O2 | C13 | C14 | C16 | 179.9° | 180.0° |
| O2 | C13 | C12 | C11 | 178.2° | 180.0° |
| O2 | C13 | C12 | H16 | 1.8° | 0.0° |
| C13 | C14 | O1 | C16 | 178.4° | 179.9° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C16 | C17 | 1.3° | 0.1° |
| C13 | C14 | O1 | H1 | 180.0° | 90.0° |
| C14 | C13 | C12 | H16 | 179.2° | 180.0° |
| C13 | C14 | C16 | H17 | 178.7° | 180.0° |
| C14 | C13 | O2 | H20 | 180.0° | 90.0° |
| C12 | C13 | C14 | O1 | 177.6° | 180.0° |
| C12 | C13 | C14 | C16 | 0.8° | 0.1° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | C17 | 1.8° | 0.0° |
| C13 | C12 | C11 | C10 | 175.5° | 179.7° |
| C12 | C13 | O2 | H20 | 1.0° | 90.1° |
| O1 | C14 | C16 | C17 | 177.0° | 180.0° |
| O1 | C14 | C16 | H17 | 3.0° | 0.1° |
| C14 | C16 | C17 | H17 | 180.0° | 179.9° |
| C14 | C16 | C17 | C11 | 0.1° | 0.1° |
| C16 | C14 | O1 | H1 | 1.7° | 90.1° |
| C14 | C16 | C17 | H18 | 179.9° | 179.7° |
| C12 | C11 | C17 | C16 | 1.4° | 0.1° |
| C12 | C11 | C17 | C10 | 177.3° | 179.7° |
| C12 | C11 | C10 | C9 | 179.1° | 179.7° |
| C12 | C11 | C10 | H15 | 0.9° | 0.3° |
| C12 | C11 | C17 | H18 | 178.6° | 179.7° |
| C16 | C17 | C11 | H18 | 180.0° | 179.8° |
| C16 | C17 | C11 | C10 | 175.9° | 179.8° |
| C17 | C11 | C10 | C9 | 1.8° | 0.0° |
| C17 | C11 | C10 | H15 | 178.2° | 180.0° |
| C17 | C11 | C12 | H16 | 178.2° | 180.0° |
| C11 | C17 | C16 | H17 | 179.8° | 180.0° |
| C11 | C10 | C9 | H15 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 177.6° | 180.0° |
| C10 | C11 | C12 | H16 | 4.5° | 0.3° |
| C10 | C11 | C17 | H18 | 4.1° | 0.0° |
| C11 | C10 | C9 | H19 | 2.4° | 0.0° |
| C4 | C3 | N1 | H4 | 120.4° | 120.0° |
| C4 | C3 | N1 | H5 | 120.4° | 120.0° |
| C4 | C3 | N1 | C5 | 107.0° | 90.0° |
| C4 | C3 | N1 | C2 | 97.1° | 90.0° |
| C4 | C3 | H4 | H5 | 118.9° | 120.0° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C10 | C9 | C8 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | N3 | 5.1° | 0.9° |
| C10 | C9 | C8 | N2 | 174.3° | 180.0° |
| C9 | C8 | N3 | N2 | 179.4° | 179.2° |
| C9 | C8 | N3 | C5 | 179.0° | 179.4° |
| C9 | C8 | N2 | C6 | 178.7° | 180.0° |
| C9 | C8 | N2 | C7 | 0.0° | 0.8° |
| C8 | C9 | C10 | H15 | 2.4° | 0.0° |
| C8 | N3 | C5 | N1 | 179.4° | 179.7° |
| C8 | N3 | C5 | C6 | 0.1° | 1.3° |
| N3 | C8 | N2 | C6 | 0.7° | 0.8° |
| N3 | C8 | N2 | C7 | 179.4° | 180.0° |
| N3 | C8 | C9 | H19 | 174.9° | 179.1° |
| N3 | C5 | N1 | C3 | 28.0° | 0.6° |
| C5 | N3 | C8 | N2 | 0.3° | 1.3° |
| N3 | C5 | N1 | C6 | 179.2° | 178.9° |
| N3 | C5 | N1 | C2 | 176.4° | 179.5° |
| N3 | C5 | C6 | N2 | 0.5° | 0.8° |
| N3 | C5 | C6 | C19 | 176.0° | 180.0° |
| C3 | N1 | C5 | C2 | 155.5° | 180.0° |
| C3 | N1 | C5 | C6 | 151.2° | 179.5° |
| C3 | N1 | C2 | O | 35.1° | 0.2° |
| C3 | N1 | C2 | N | 145.0° | 180.0° |
| N1 | C3 | H4 | H5 | 118.9° | 120.0° |
| N1 | C3 | C4 | H6 | 180.0° | 60.0° |
| N1 | C3 | C4 | H7 | 60.0° | 180.0° |
| N1 | C3 | C4 | H8 | 60.0° | 60.0° |
| C8 | N2 | C6 | C5 | 0.7° | 0.0° |
| C8 | N2 | C6 | C7 | 178.7° | 179.2° |
| C8 | N2 | C6 | C19 | 175.4° | 179.0° |
| C8 | N2 | C7 | H9 | 180.0° | 90.1° |
| C8 | N2 | C7 | H10 | 60.0° | 150.0° |
| C8 | N2 | C7 | H11 | 60.0° | 29.9° |
| N2 | C8 | C9 | H19 | 5.7° | 0.0° |
| C5 | N1 | C2 | O | 169.1° | 179.7° |
| C5 | N1 | C2 | N | 10.9° | 0.0° |
| N1 | C5 | C6 | N2 | 179.9° | 180.0° |
| N1 | C5 | C6 | C19 | 3.3° | 0.8° |
| C5 | N1 | C3 | H4 | 13.3° | 30.0° |
| C5 | N1 | C3 | H5 | 132.6° | 150.0° |
| C2 | N1 | C5 | C6 | 4.3° | 0.6° |
| N1 | C2 | O | N | 179.9° | 179.8° |
| N1 | C2 | N | C19 | 11.1° | 0.3° |
| N1 | C2 | N | C1 | 170.5° | 179.7° |
| C2 | N1 | C3 | H4 | 142.5° | 149.9° |
| C2 | N1 | C3 | H5 | 23.3° | 30.0° |
| C5 | C6 | N2 | C19 | 176.1° | 179.0° |
| C5 | C6 | N2 | C7 | 179.4° | 179.2° |
| C5 | C6 | C19 | N | 3.5° | 0.6° |
| C5 | C6 | C19 | O3 | 177.9° | 179.5° |
| O | C2 | N | C19 | 168.9° | 180.0° |
| O | C2 | N | C1 | 9.6° | 0.0° |
| C2 | N | C19 | C6 | 3.9° | 0.0° |
| C2 | N | C19 | C1 | 178.5° | 180.0° |
| C2 | N | C19 | O3 | 174.8° | 180.0° |
| C2 | N | C1 | C | 82.1° | 90.0° |
| C2 | N | C1 | H2 | 157.4° | 150.0° |
| C2 | N | C1 | H3 | 38.5° | 30.0° |
| N2 | C6 | C19 | N | 179.1° | 179.4° |
| N2 | C6 | C19 | O3 | 2.3° | 0.6° |
| C6 | N2 | C7 | H9 | 1.6° | 89.0° |
| C6 | N2 | C7 | H10 | 121.6° | 31.0° |
| C6 | N2 | C7 | H11 | 118.4° | 151.0° |
| C7 | N2 | C6 | C19 | 3.3° | 0.2° |
| N2 | C7 | H9 | H10 | 120.0° | 120.0° |
| N2 | C7 | H9 | H11 | 120.0° | 120.0° |
| N2 | C7 | H10 | H11 | 120.0° | 120.0° |
| C6 | C19 | N | O3 | 178.7° | 180.0° |
| C6 | C19 | N | C1 | 177.7° | 180.0° |
| C19 | N | C1 | C | 96.5° | 90.0° |
| C19 | N | C1 | H2 | 24.0° | 30.0° |
| C19 | N | C1 | H3 | 142.9° | 150.0° |
| C1 | N | C19 | O3 | 3.6° | 0.0° |
| N | C1 | C | H2 | 120.6° | 120.0° |
| N | C1 | C | H3 | 120.6° | 120.0° |
| N | C1 | H2 | H3 | 118.2° | 120.0° |
| N | C1 | C | H12 | 180.0° | 180.0° |
| N | C1 | C | H13 | 60.0° | 60.0° |
| N | C1 | C | H14 | 60.0° | 60.0° |
| C | C1 | H2 | H3 | 118.2° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| H2 | C1 | C | H12 | 59.4° | 60.0° |
| H2 | C1 | C | H13 | 179.4° | 180.0° |
| H2 | C1 | C | H14 | 60.6° | 60.0° |
| H3 | C1 | C | H12 | 59.4° | 59.9° |
| H3 | C1 | C | H13 | 60.6° | 60.0° |
| H3 | C1 | C | H14 | 179.4° | 180.0° |
| H4 | C3 | C4 | H6 | 59.7° | 180.0° |
| H4 | C3 | C4 | H7 | 60.4° | 60.0° |
| H4 | C3 | C4 | H8 | 179.6° | 60.0° |
| H5 | C3 | C4 | H6 | 59.6° | 60.0° |
| H5 | C3 | C4 | H7 | 179.6° | 60.0° |
| H5 | C3 | C4 | H8 | 60.4° | 180.0° |
| H6 | C4 | H7 | H8 | 119.9° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.1° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
| H15 | C10 | C9 | H19 | 177.6° | 180.0° |
| H17 | C16 | C17 | H18 | 0.1° | 0.2° |
