A1H8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| F6 | C22 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| F5 | C21 | sing | 1.35Å | 1.34Å | |
| O2 | C13 | doub | 1.22Å | 1.23Å | |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.35Å | Aromatic |
| C21 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C20 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.47Å | |
| C13 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C16 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.40Å | |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | F3 | sing | 1.35Å | 1.34Å | |
| C14 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | F2 | sing | 1.40Å | 1.34Å | |
| C2 | F1 | sing | 1.40Å | 1.35Å | |
| C11 | F4 | sing | 1.35Å | 1.34Å | |
| C15 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C15 | O3 | sing | 1.36Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.3° | 120.2° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | H3 | 119.9° | 119.9° |
| C6 | C7 | H15 | 119.7° | 120.0° |
| C6 | C5 | C4 | 119.6° | 120.2° |
| C6 | C5 | H2 | 120.2° | 119.9° |
| C5 | C6 | H3 | 119.8° | 119.9° |
| C7 | C8 | C9 | 119.2° | 120.1° |
| C7 | C8 | C23 | 118.6° | 119.8° |
| C8 | C7 | H15 | 119.6° | 120.0° |
| F6 | C22 | C21 | 117.4° | 120.0° |
| F6 | C22 | C9 | 120.8° | 120.0° |
| C5 | C4 | C23 | 120.6° | 120.0° |
| C5 | C4 | O1 | 118.5° | 120.0° |
| C4 | C5 | H2 | 120.2° | 119.9° |
| C19 | C18 | C17 | 120.3° | 119.4° |
| C18 | C19 | C20 | 119.1° | 119.3° |
| C19 | C18 | H10 | 119.9° | 120.3° |
| C18 | C19 | H11 | 120.5° | 120.4° |
| C18 | C17 | C16 | 121.3° | 120.3° |
| C18 | C17 | H9 | 119.4° | 119.8° |
| C17 | C18 | H10 | 119.9° | 120.3° |
| C19 | C20 | C14 | 136.6° | 132.8° |
| C19 | C20 | N3 | 118.3° | 120.2° |
| C20 | C19 | H11 | 120.5° | 120.3° |
| F5 | C21 | C22 | 119.0° | 120.0° |
| F5 | C21 | C12 | 119.2° | 120.0° |
| O2 | C13 | C14 | 120.9° | 120.0° |
| O2 | C13 | N1 | 121.5° | 120.0° |
| C21 | C22 | C9 | 121.8° | 120.0° |
| C22 | C21 | C12 | 121.8° | 120.0° |
| C22 | C9 | C8 | 123.5° | 120.1° |
| C22 | C9 | C10 | 115.6° | 119.8° |
| C9 | C8 | C23 | 122.2° | 120.1° |
| C8 | C9 | C10 | 120.9° | 120.1° |
| C8 | C23 | C4 | 120.2° | 119.8° |
| C8 | C23 | H12 | 119.9° | 120.1° |
| C17 | C16 | N3 | 117.8° | 120.7° |
| C17 | C16 | H8 | 121.1° | 119.7° |
| C16 | C17 | H9 | 119.4° | 119.8° |
| C21 | C12 | N1 | 124.1° | 119.9° |
| C21 | C12 | C11 | 116.9° | 120.1° |
| C23 | C4 | O1 | 120.9° | 120.0° |
| C4 | C23 | H12 | 119.9° | 120.1° |
| C4 | O1 | C3 | 122.0° | 117.0° |
| C9 | C10 | C11 | 122.3° | 120.0° |
| C9 | C10 | F3 | 119.8° | 120.0° |
| O1 | C3 | C2 | 104.7° | 109.5° |
| O1 | C3 | H13 | 110.6° | 109.5° |
| O1 | C3 | H14 | 110.6° | 109.5° |
| C3 | C2 | C1 | 112.5° | 109.5° |
| C3 | C2 | F2 | 108.7° | 109.5° |
| C3 | C2 | F1 | 111.0° | 109.5° |
| C2 | C3 | H13 | 110.7° | 109.4° |
| C2 | C3 | H14 | 110.7° | 109.5° |
| C14 | C20 | N3 | 105.2° | 106.9° |
| C20 | C14 | C13 | 123.8° | 126.6° |
| C20 | C14 | C15 | 107.0° | 106.8° |
| C20 | N3 | C16 | 123.3° | 120.1° |
| C20 | N3 | N2 | 111.4° | 108.1° |
| C14 | C13 | N1 | 117.6° | 120.0° |
| C13 | C14 | C15 | 129.1° | 126.6° |
| C13 | N1 | C12 | 118.7° | 120.0° |
| C13 | N1 | H1 | 120.6° | 120.0° |
| C1 | C2 | F2 | 108.4° | 109.4° |
| C1 | C2 | F1 | 107.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C16 | N3 | N2 | 125.3° | 131.9° |
| N3 | C16 | H8 | 121.1° | 119.6° |
| N1 | C12 | C11 | 118.6° | 120.0° |
| C12 | N1 | H1 | 120.6° | 120.0° |
| C12 | C11 | C10 | 121.4° | 120.0° |
| C12 | C11 | F4 | 118.4° | 119.9° |
| C11 | C10 | F3 | 117.7° | 120.0° |
| C10 | C11 | F4 | 119.9° | 120.0° |
| C14 | C15 | N2 | 110.1° | 108.6° |
| C14 | C15 | O3 | 128.2° | 125.7° |
| N3 | N2 | C15 | 106.3° | 109.6° |
| F2 | C2 | F1 | 108.6° | 109.5° |
| N2 | C15 | O3 | 121.6° | 125.7° |
| C15 | O3 | H16 | 109.5° | 114.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H15 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 2.1° | 0.1° |
| C6 | C7 | C8 | C9 | 176.9° | 180.0° |
| C6 | C7 | C8 | C23 | 2.8° | 0.6° |
| C7 | C6 | C5 | H2 | 177.9° | 180.0° |
| C5 | C6 | C7 | C8 | 3.1° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C23 | 0.8° | 0.1° |
| C6 | C5 | C4 | O1 | 179.0° | 179.7° |
| C5 | C6 | C7 | H15 | 176.9° | 180.0° |
| C7 | C8 | C9 | C22 | 43.7° | 65.1° |
| C7 | C8 | C9 | C23 | 179.6° | 179.4° |
| C7 | C8 | C23 | C4 | 1.5° | 0.6° |
| C7 | C8 | C9 | C10 | 137.5° | 115.6° |
| C8 | C7 | C6 | H3 | 176.9° | 179.7° |
| C7 | C8 | C23 | H12 | 178.5° | 179.5° |
| F6 | C22 | C21 | F5 | 0.7° | 0.1° |
| F6 | C22 | C21 | C9 | 178.9° | 179.6° |
| F6 | C22 | C9 | C8 | 0.5° | 0.4° |
| F6 | C22 | C21 | C12 | 178.3° | 180.0° |
| F6 | C22 | C9 | C10 | 178.3° | 179.8° |
| C5 | C4 | C23 | C8 | 0.5° | 0.4° |
| C5 | C4 | C23 | O1 | 179.9° | 179.6° |
| C5 | C4 | O1 | C3 | 1.2° | 0.3° |
| C4 | C5 | C6 | H3 | 177.9° | 179.9° |
| C5 | C4 | C23 | H12 | 179.5° | 179.7° |
| C19 | C18 | C17 | H10 | 180.0° | 179.7° |
| C18 | C19 | C20 | H11 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | C14 | 179.3° | 179.9° |
| C18 | C19 | C20 | N3 | 0.2° | 0.6° |
| C19 | C18 | C17 | H9 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C17 | C16 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | N3 | 0.1° | 0.0° |
| C18 | C17 | C16 | H8 | 179.9° | 179.9° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C19 | C20 | C14 | N3 | 179.5° | 179.6° |
| C19 | C20 | C14 | C13 | 0.8° | 0.2° |
| C19 | C20 | N3 | C16 | 0.3° | 0.6° |
| C19 | C20 | C14 | C15 | 179.8° | 179.4° |
| C19 | C20 | N3 | N2 | 179.6° | 179.7° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| F5 | C21 | C22 | C12 | 179.1° | 179.9° |
| F5 | C21 | C22 | C9 | 179.6° | 179.7° |
| F5 | C21 | C12 | N1 | 3.5° | 0.1° |
| F5 | C21 | C12 | C11 | 176.4° | 180.0° |
| O2 | C13 | C14 | C20 | 2.2° | 90.3° |
| O2 | C13 | C14 | N1 | 178.1° | 180.0° |
| O2 | C13 | N1 | C12 | 7.9° | 4.8° |
| O2 | C13 | C14 | C15 | 176.5° | 90.0° |
| O2 | C13 | N1 | H1 | 172.1° | 174.9° |
| C21 | C22 | C9 | C8 | 178.4° | 180.0° |
| C21 | C22 | C9 | C10 | 2.8° | 0.6° |
| C22 | C21 | C12 | N1 | 177.4° | 180.0° |
| C22 | C21 | C12 | C11 | 4.5° | 0.0° |
| C22 | C9 | C8 | C10 | 178.7° | 179.4° |
| C22 | C9 | C8 | C23 | 136.7° | 114.4° |
| C9 | C22 | C21 | C12 | 0.6° | 0.4° |
| C22 | C9 | C10 | C11 | 2.2° | 0.6° |
| C22 | C9 | C10 | F3 | 178.3° | 179.6° |
| C9 | C8 | C23 | C4 | 178.1° | 180.0° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C8 | C9 | C10 | F3 | 2.9° | 0.2° |
| C9 | C8 | C23 | H12 | 1.9° | 0.1° |
| C9 | C8 | C7 | H15 | 3.1° | 0.3° |
| C8 | C23 | C4 | H12 | 180.0° | 179.9° |
| C8 | C23 | C4 | O1 | 179.3° | 180.0° |
| C23 | C8 | C9 | C10 | 42.1° | 65.0° |
| C23 | C8 | C7 | H15 | 177.2° | 179.8° |
| C17 | C16 | N3 | C20 | 0.2° | 0.3° |
| C17 | C16 | N3 | H8 | 180.0° | 180.0° |
| C17 | C16 | N3 | N2 | 179.4° | 179.9° |
| C16 | C17 | C18 | H10 | 179.8° | 179.7° |
| C21 | C12 | N1 | C13 | 50.4° | 90.7° |
| C21 | C12 | N1 | C11 | 172.8° | 180.0° |
| C21 | C12 | C11 | C10 | 5.1° | 0.0° |
| C21 | C12 | C11 | F4 | 178.9° | 179.9° |
| C21 | C12 | N1 | H1 | 129.6° | 89.0° |
| C23 | C4 | O1 | C3 | 179.0° | 180.0° |
| C23 | C4 | C5 | H2 | 179.1° | 180.0° |
| C4 | O1 | C3 | C2 | 148.7° | 179.9° |
| O1 | C4 | C5 | H2 | 1.0° | 0.4° |
| O1 | C4 | C23 | H12 | 0.7° | 0.1° |
| C4 | O1 | C3 | H13 | 92.1° | 60.0° |
| C4 | O1 | C3 | H14 | 29.4° | 60.0° |
| C9 | C10 | C11 | C12 | 1.8° | 0.3° |
| C9 | C10 | C11 | F3 | 176.2° | 179.8° |
| C9 | C10 | C11 | F4 | 175.5° | 179.8° |
| O1 | C3 | C2 | H13 | 119.2° | 120.0° |
| O1 | C3 | C2 | H14 | 119.3° | 120.0° |
| O1 | C3 | C2 | C1 | 156.0° | 60.0° |
| O1 | C3 | C2 | F2 | 35.9° | 180.0° |
| O1 | C3 | C2 | F1 | 83.5° | 60.0° |
| O1 | C3 | H13 | H14 | 122.2° | 120.0° |
| C3 | C2 | C1 | F2 | 120.3° | 120.0° |
| C3 | C2 | C1 | F1 | 122.6° | 120.0° |
| C3 | C2 | F2 | F1 | 120.9° | 120.1° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C3 | C2 | C1 | H6 | 60.0° | 59.9° |
| C2 | C3 | H13 | H14 | 122.2° | 120.0° |
| C20 | C14 | C13 | C15 | 178.7° | 179.6° |
| C20 | C14 | C13 | N1 | 179.7° | 89.7° |
| C14 | C20 | N3 | C16 | 179.3° | 179.8° |
| C14 | C20 | N3 | N2 | 0.0° | 0.1° |
| C20 | C14 | C15 | N2 | 0.4° | 0.3° |
| C20 | C14 | C15 | O3 | 179.8° | 179.7° |
| C14 | C20 | C19 | H11 | 0.7° | 0.2° |
| N3 | C20 | C14 | C13 | 178.7° | 179.8° |
| C20 | N3 | C16 | N2 | 179.2° | 179.6° |
| N3 | C20 | C14 | C15 | 0.2° | 0.1° |
| C20 | N3 | N2 | C15 | 0.3° | 0.3° |
| C20 | N3 | C16 | H8 | 179.8° | 179.7° |
| N3 | C20 | C19 | H11 | 179.8° | 179.7° |
| C14 | C13 | N1 | C12 | 170.2° | 175.2° |
| C13 | C14 | C15 | N2 | 178.5° | 180.0° |
| C13 | C14 | C15 | O3 | 1.4° | 0.0° |
| C14 | C13 | N1 | H1 | 9.8° | 5.1° |
| C13 | N1 | C12 | H1 | 180.0° | 179.7° |
| C13 | N1 | C12 | C11 | 136.8° | 89.3° |
| N1 | C13 | C14 | C15 | 1.6° | 90.0° |
| C1 | C2 | F2 | F1 | 116.5° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | C2 | C3 | H13 | 84.8° | 180.0° |
| C1 | C2 | C3 | H14 | 36.7° | 60.0° |
| C16 | N3 | N2 | C15 | 179.6° | 179.9° |
| N3 | C16 | C17 | H9 | 179.9° | 180.0° |
| N1 | C12 | C11 | C10 | 178.4° | 180.0° |
| N1 | C12 | C11 | F4 | 7.8° | 0.1° |
| C12 | C11 | C10 | F4 | 173.7° | 179.9° |
| C12 | C11 | C10 | F3 | 174.4° | 179.9° |
| C11 | C12 | N1 | H1 | 43.2° | 91.0° |
| F3 | C10 | C11 | F4 | 0.7° | 0.0° |
| C14 | C15 | N2 | N3 | 0.4° | 0.3° |
| C14 | C15 | N2 | O3 | 179.8° | 180.0° |
| C14 | C15 | O3 | H16 | 179.8° | 90.0° |
| N3 | N2 | C15 | O3 | 179.7° | 179.6° |
| N2 | N3 | C16 | H8 | 0.6° | 0.0° |
| F2 | C2 | C1 | H4 | 59.7° | 60.0° |
| F2 | C2 | C1 | H5 | 179.7° | 180.0° |
| F2 | C2 | C1 | H6 | 60.2° | 60.0° |
| F2 | C2 | C3 | H13 | 155.2° | 60.0° |
| F2 | C2 | C3 | H14 | 83.3° | 59.9° |
| F1 | C2 | C1 | H4 | 57.4° | 59.9° |
| F1 | C2 | C1 | H5 | 62.6° | 60.1° |
| F1 | C2 | C1 | H6 | 177.4° | 180.0° |
| F1 | C2 | C3 | H13 | 35.8° | 60.0° |
| F1 | C2 | C3 | H14 | 157.3° | 180.0° |
| N2 | C15 | O3 | H16 | 0.0° | 90.0° |
| H2 | C5 | C6 | H3 | 2.1° | 0.0° |
| H3 | C6 | C7 | H15 | 3.1° | 0.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H8 | C16 | C17 | H9 | 0.1° | 0.0° |
| H9 | C17 | C18 | H10 | 0.2° | 0.3° |
| H10 | C18 | C19 | H11 | 0.0° | 0.3° |
