A1IF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N1 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| N1 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.47Å | |
| N2 | C10 | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | BR1 | sing | 1.89Å | 1.92Å | |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.47Å | |
| 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C8 | C9 | 110.2° | 108.4° |
| C8 | N1 | C7 | 106.6° | 109.3° |
| N1 | C8 | H12 | 124.9° | 125.8° |
| C8 | C9 | N2 | 105.6° | 107.0° |
| C9 | C8 | H12 | 124.9° | 125.8° |
| C8 | C9 | H13 | 127.2° | 126.5° |
| N1 | C7 | N2 | 109.4° | 108.3° |
| N1 | C7 | C6 | 123.2° | 125.8° |
| C9 | N2 | C7 | 108.2° | 106.9° |
| C9 | N2 | C10 | 122.8° | 126.6° |
| N2 | C9 | H13 | 127.2° | 126.5° |
| N2 | C7 | C6 | 127.0° | 125.8° |
| C7 | N2 | C10 | 128.9° | 126.5° |
| C7 | C6 | C5 | 119.1° | 120.1° |
| C7 | C6 | C17 | 122.6° | 120.1° |
| N2 | C10 | C16 | 119.9° | 120.1° |
| N2 | C10 | C11 | 118.6° | 120.1° |
| C6 | C5 | C4 | 120.8° | 119.8° |
| C5 | C6 | C17 | 118.1° | 119.7° |
| C6 | C5 | H7 | 119.6° | 120.1° |
| C5 | C4 | C3 | 121.4° | 120.2° |
| C5 | C4 | H6 | 119.3° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.1° |
| C6 | C17 | C18 | 120.8° | 119.9° |
| C6 | C17 | H10 | 119.6° | 120.1° |
| C4 | C3 | C18 | 117.6° | 120.3° |
| C4 | C3 | C2 | 121.0° | 119.9° |
| C3 | C4 | H6 | 119.3° | 119.9° |
| C10 | C16 | C15 | 119.5° | 120.0° |
| C16 | C10 | C11 | 121.3° | 119.9° |
| C10 | C16 | H9 | 120.3° | 120.0° |
| C16 | C15 | BR1 | 119.8° | 120.0° |
| C16 | C15 | C13 | 120.0° | 120.0° |
| C15 | C16 | H9 | 120.3° | 120.0° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C10 | C11 | H8 | 120.5° | 120.0° |
| C17 | C18 | C3 | 121.2° | 120.1° |
| C18 | C17 | H10 | 119.6° | 120.1° |
| C17 | C18 | H11 | 119.4° | 119.9° |
| C1 | C2 | C3 | 114.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C1 | C2 | H5 | 108.2° | 109.4° |
| C18 | C3 | C2 | 121.4° | 119.8° |
| C3 | C18 | H11 | 119.4° | 119.9° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C12 | C11 | H8 | 120.5° | 120.0° |
| C11 | C12 | H17 | 119.6° | 120.0° |
| BR1 | C15 | C13 | 120.3° | 120.0° |
| C15 | C13 | C12 | 119.2° | 120.2° |
| C15 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | C14 | 119.8° | 119.9° |
| C13 | C12 | H17 | 119.5° | 120.0° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C8 | C9 | H12 | 180.0° | 179.8° |
| N1 | C8 | C9 | N2 | 0.8° | 0.4° |
| C8 | N1 | C7 | N2 | 2.6° | 0.0° |
| C8 | N1 | C7 | C6 | 176.5° | 179.8° |
| N1 | C8 | C9 | H13 | 179.3° | 179.9° |
| C9 | C8 | N1 | C7 | 2.1° | 0.2° |
| C8 | C9 | N2 | H13 | 180.0° | 179.7° |
| C8 | C9 | N2 | C7 | 0.8° | 0.4° |
| C8 | C9 | N2 | C10 | 178.0° | 179.6° |
| N1 | C7 | N2 | C9 | 2.2° | 0.2° |
| N1 | C7 | N2 | C6 | 173.6° | 179.8° |
| N1 | C7 | N2 | C10 | 179.1° | 179.8° |
| N1 | C7 | C6 | C5 | 32.5° | 19.9° |
| N1 | C7 | C6 | C17 | 142.3° | 159.9° |
| C7 | N1 | C8 | H12 | 177.9° | 180.0° |
| C9 | N2 | C7 | C10 | 177.0° | 180.0° |
| C9 | N2 | C7 | C6 | 175.8° | 180.0° |
| C9 | N2 | C10 | C16 | 65.4° | 123.0° |
| C9 | N2 | C10 | C11 | 110.6° | 56.6° |
| N2 | C9 | C8 | H12 | 179.3° | 179.8° |
| N2 | C7 | C6 | C5 | 154.7° | 159.8° |
| N2 | C7 | C6 | C17 | 30.5° | 20.4° |
| C7 | N2 | C10 | C16 | 118.0° | 57.0° |
| C7 | N2 | C10 | C11 | 66.0° | 123.4° |
| C7 | N2 | C9 | H13 | 179.2° | 179.9° |
| C6 | C7 | N2 | C10 | 7.2° | 0.0° |
| C7 | C6 | C5 | C17 | 175.0° | 179.8° |
| C7 | C6 | C5 | C4 | 177.8° | 180.0° |
| C7 | C6 | C17 | C18 | 178.7° | 179.8° |
| C7 | C6 | C5 | H7 | 2.2° | 0.0° |
| C7 | C6 | C17 | H10 | 1.3° | 0.2° |
| N2 | C10 | C16 | C11 | 175.9° | 179.7° |
| N2 | C10 | C16 | C15 | 179.4° | 179.7° |
| N2 | C10 | C11 | C12 | 179.2° | 179.7° |
| N2 | C10 | C11 | H8 | 0.8° | 0.3° |
| N2 | C10 | C16 | H9 | 0.6° | 0.3° |
| C10 | N2 | C9 | H13 | 2.0° | 0.1° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C17 | C18 | 3.8° | 0.5° |
| C6 | C5 | C4 | H6 | 179.3° | 180.0° |
| C5 | C6 | C17 | H10 | 176.1° | 180.0° |
| C4 | C5 | C6 | C17 | 2.8° | 0.2° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C18 | 0.4° | 0.0° |
| C5 | C4 | C3 | C2 | 179.9° | 179.7° |
| C6 | C17 | C18 | H10 | 180.0° | 179.5° |
| C6 | C17 | C18 | C3 | 2.9° | 0.5° |
| C17 | C6 | C5 | H7 | 177.2° | 179.8° |
| C6 | C17 | C18 | H11 | 177.1° | 179.5° |
| C4 | C3 | C18 | C17 | 0.7° | 0.2° |
| C4 | C3 | C2 | C1 | 87.6° | 89.7° |
| C4 | C3 | C18 | C2 | 179.7° | 179.7° |
| C4 | C3 | C2 | H4 | 33.1° | 150.3° |
| C4 | C3 | C2 | H5 | 151.7° | 30.2° |
| C3 | C4 | C5 | H7 | 179.2° | 180.0° |
| C4 | C3 | C18 | H11 | 179.3° | 179.7° |
| C10 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C10 | C11 | C12 | 3.3° | 0.0° |
| C10 | C16 | C15 | BR1 | 176.9° | 180.0° |
| C10 | C16 | C15 | C13 | 3.8° | 0.0° |
| C16 | C10 | C11 | H8 | 176.7° | 180.0° |
| C15 | C16 | C10 | C11 | 3.6° | 0.0° |
| C16 | C15 | BR1 | C13 | 179.3° | 180.0° |
| C16 | C15 | C13 | C12 | 3.8° | 0.0° |
| C16 | C15 | C13 | C14 | 178.6° | 179.9° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 3.3° | 0.0° |
| C11 | C10 | C16 | H9 | 176.4° | 180.0° |
| C10 | C11 | C12 | H17 | 176.7° | 180.0° |
| C17 | C18 | C3 | H11 | 180.0° | 179.9° |
| C17 | C18 | C3 | C2 | 179.0° | 180.0° |
| C1 | C2 | C3 | C18 | 92.1° | 90.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C1 | C2 | C3 | H5 | 120.7° | 119.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.8° | 119.9° |
| C18 | C3 | C2 | H4 | 147.2° | 30.0° |
| C18 | C3 | C2 | H5 | 28.6° | 150.0° |
| C18 | C3 | C4 | H6 | 179.6° | 180.0° |
| C3 | C18 | C17 | H10 | 177.1° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 59.9° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 117.9° | 120.0° |
| C2 | C3 | C4 | H6 | 0.1° | 0.3° |
| C2 | C3 | C18 | H11 | 1.0° | 0.0° |
| C11 | C12 | C13 | C15 | 3.6° | 0.0° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 178.8° | 179.9° |
| BR1 | C15 | C13 | C12 | 176.9° | 180.0° |
| BR1 | C15 | C13 | C14 | 0.7° | 0.0° |
| BR1 | C15 | C16 | H9 | 3.1° | 0.0° |
| C15 | C13 | C12 | C14 | 177.6° | 180.0° |
| C13 | C15 | C16 | H9 | 176.2° | 180.0° |
| C15 | C13 | C14 | H14 | 91.3° | 90.0° |
| C15 | C13 | C14 | H15 | 148.7° | 150.0° |
| C15 | C13 | C14 | H16 | 28.8° | 30.0° |
| C15 | C13 | C12 | H17 | 176.4° | 179.9° |
| C13 | C12 | C11 | H8 | 176.7° | 180.0° |
| C12 | C13 | C14 | H14 | 91.2° | 90.0° |
| C12 | C13 | C14 | H15 | 28.8° | 30.0° |
| C12 | C13 | C14 | H16 | 148.8° | 150.1° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.1° |
| C14 | C13 | C12 | H17 | 1.2° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.3° | 60.0° |
| H1 | C1 | C2 | H5 | 59.3° | 180.0° |
| H2 | C1 | C2 | H4 | 60.7° | 180.0° |
| H2 | C1 | C2 | H5 | 179.3° | 60.0° |
| H3 | C1 | C2 | H4 | 179.3° | 60.0° |
| H3 | C1 | C2 | H5 | 60.7° | 60.0° |
| H6 | C4 | C5 | H7 | 0.7° | 0.0° |
| H8 | C11 | C12 | H17 | 3.3° | 0.0° |
| H10 | C17 | C18 | H11 | 2.9° | 0.0° |
| H12 | C8 | C9 | H13 | 0.7° | 0.1° |
| H14 | C14 | H15 | H16 | 120.0° | 119.9° |
