A1BF5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | N3 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C13 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C20 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N3 | C18 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.42Å | |
| C7 | C8 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.90Å | |
| C4 | N1 | sing | 1.40Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.35Å | 1.39Å | |
| C8 | C6 | sing | 1.47Å | 1.47Å | |
| C21 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | C2 | sing | 1.52Å | 1.50Å | |
| C5 | N2 | doub | 1.31Å | 1.34Å | |
| C6 | N2 | sing | 1.34Å | 1.38Å | |
| C6 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C22 | sing | 1.53Å | 1.54Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 121.2° | 120.7° |
| C11 | C12 | C7 | 120.4° | 119.7° |
| C12 | C11 | H16 | 119.4° | 119.6° |
| C11 | C12 | H17 | 119.8° | 120.2° |
| C11 | C10 | C9 | 119.8° | 120.4° |
| C11 | C10 | H3 | 120.1° | 119.8° |
| C10 | C11 | H16 | 119.4° | 119.6° |
| C12 | C7 | N1 | 122.5° | 121.4° |
| C12 | C7 | C8 | 119.0° | 119.7° |
| C7 | C12 | H17 | 119.8° | 120.2° |
| C20 | C19 | N3 | 111.4° | 109.5° |
| C19 | C20 | C16 | 110.8° | 109.3° |
| C19 | C20 | H7 | 109.1° | 109.5° |
| C19 | C20 | H8 | 109.1° | 109.6° |
| C20 | C19 | H22 | 109.0° | 109.4° |
| C20 | C19 | H23 | 109.0° | 109.5° |
| C19 | N3 | C18 | 112.2° | 111.2° |
| C19 | N3 | H1 | 108.8° | 111.0° |
| N3 | C19 | H22 | 109.0° | 109.5° |
| N3 | C19 | H23 | 109.0° | 109.5° |
| C13 | C14 | C15 | 122.0° | 120.4° |
| C14 | C13 | C4 | 118.3° | 120.0° |
| C14 | C13 | H4 | 120.9° | 120.0° |
| C13 | C14 | H18 | 119.0° | 119.8° |
| C14 | C15 | C16 | 116.0° | 120.1° |
| C14 | C15 | C21 | 118.9° | 119.8° |
| C15 | C14 | H18 | 119.0° | 119.7° |
| C10 | C9 | C8 | 121.0° | 119.4° |
| C10 | C9 | BR1 | 113.3° | 120.3° |
| C9 | C10 | H3 | 120.1° | 119.8° |
| C13 | C4 | N1 | 130.5° | 130.3° |
| C13 | C4 | C3 | 121.2° | 119.1° |
| C4 | C13 | H4 | 120.8° | 120.0° |
| C20 | C16 | C15 | 112.9° | 109.5° |
| C20 | C16 | C17 | 106.8° | 109.2° |
| C16 | C20 | H7 | 109.1° | 109.5° |
| C16 | C20 | H8 | 109.1° | 109.5° |
| C20 | C16 | H19 | 106.2° | 109.5° |
| C15 | C16 | C17 | 117.7° | 109.5° |
| C16 | C15 | C21 | 125.1° | 120.1° |
| C15 | C16 | H19 | 106.3° | 109.5° |
| C16 | C17 | C18 | 110.0° | 109.2° |
| C16 | C17 | H5 | 109.3° | 109.5° |
| C16 | C17 | H6 | 109.4° | 109.6° |
| C17 | C16 | H19 | 106.2° | 109.6° |
| N3 | C18 | C17 | 112.3° | 109.5° |
| C18 | N3 | H1 | 108.8° | 111.0° |
| N3 | C18 | H20 | 108.7° | 109.5° |
| N3 | C18 | H21 | 108.8° | 109.5° |
| C18 | C17 | H5 | 109.3° | 109.5° |
| C18 | C17 | H6 | 109.3° | 109.5° |
| C17 | C18 | H20 | 108.8° | 109.4° |
| C17 | C18 | H21 | 108.7° | 109.5° |
| C15 | C21 | C3 | 120.0° | 119.9° |
| C15 | C21 | H9 | 120.0° | 120.1° |
| N1 | C7 | C8 | 118.5° | 119.0° |
| C7 | N1 | C4 | 129.5° | 128.7° |
| C7 | N1 | C5 | 120.1° | 119.7° |
| C7 | C8 | C9 | 118.6° | 120.1° |
| C7 | C8 | C6 | 116.7° | 117.9° |
| C8 | C9 | BR1 | 125.7° | 120.3° |
| C9 | C8 | C6 | 124.7° | 122.0° |
| N1 | C4 | C3 | 108.2° | 110.6° |
| C4 | N1 | C5 | 110.0° | 111.6° |
| C4 | C3 | C21 | 119.6° | 120.8° |
| C4 | C3 | C2 | 110.0° | 106.3° |
| N1 | C5 | C2 | 110.3° | 107.3° |
| N1 | C5 | N2 | 123.9° | 123.3° |
| C8 | C6 | N2 | 122.1° | 117.8° |
| C8 | C6 | O1 | 119.6° | 121.1° |
| C21 | C3 | C2 | 130.3° | 132.9° |
| C3 | C21 | H9 | 120.0° | 120.1° |
| C3 | C2 | C5 | 100.8° | 104.2° |
| C3 | C2 | C1 | 113.5° | 110.5° |
| C3 | C2 | C22 | 111.6° | 110.6° |
| C2 | C5 | N2 | 125.7° | 129.4° |
| C5 | C2 | C1 | 113.8° | 110.4° |
| C5 | C2 | C22 | 106.8° | 110.5° |
| C5 | N2 | C6 | 118.5° | 122.3° |
| N2 | C6 | O1 | 118.2° | 121.1° |
| C1 | C2 | C22 | 110.0° | 110.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.4° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C22 | H10 | 109.5° | 109.5° |
| C2 | C22 | H11 | 109.5° | 109.5° |
| C2 | C22 | H12 | 109.5° | 109.4° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H10 | C22 | H11 | 109.5° | 109.5° |
| H10 | C22 | H12 | 109.5° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.4° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C11 | C12 | C7 | H17 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C7 | N1 | 178.1° | 180.0° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H3 | 179.9° | 180.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | BR1 | 179.5° | 180.0° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C12 | C7 | N1 | C8 | 178.3° | 180.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.0° |
| C12 | C7 | N1 | C4 | 5.0° | 0.3° |
| C12 | C7 | N1 | C5 | 177.1° | 180.0° |
| C12 | C7 | C8 | C6 | 179.5° | 180.0° |
| C7 | C12 | C11 | H16 | 179.9° | 180.0° |
| C20 | C19 | N3 | H22 | 120.3° | 120.0° |
| C20 | C19 | N3 | H23 | 120.3° | 120.1° |
| C19 | C20 | C16 | H7 | 120.2° | 119.9° |
| C19 | C20 | C16 | H8 | 120.2° | 120.0° |
| C19 | C20 | C16 | C15 | 169.3° | 177.5° |
| C19 | C20 | C16 | C17 | 59.8° | 57.7° |
| C20 | C19 | N3 | C18 | 53.8° | 61.7° |
| C20 | C19 | N3 | H1 | 66.5° | 62.4° |
| C19 | C20 | H7 | H8 | 119.4° | 120.1° |
| C19 | C20 | C16 | H19 | 53.2° | 62.3° |
| C20 | C19 | H22 | H23 | 119.1° | 120.0° |
| N3 | C19 | C20 | C16 | 57.9° | 59.2° |
| C19 | N3 | C18 | H1 | 120.4° | 124.1° |
| C19 | N3 | C18 | C17 | 54.1° | 61.8° |
| N3 | C19 | C20 | H7 | 178.1° | 60.8° |
| N3 | C19 | C20 | H8 | 62.3° | 179.2° |
| C19 | N3 | C18 | H20 | 174.5° | 178.3° |
| C19 | N3 | C18 | H21 | 66.3° | 58.2° |
| N3 | C19 | H22 | H23 | 119.1° | 120.0° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C14 | C13 | C4 | H4 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C15 | C21 | 0.9° | 0.0° |
| C14 | C13 | C4 | N1 | 176.3° | 180.0° |
| C14 | C13 | C4 | C3 | 1.5° | 0.1° |
| C15 | C14 | C13 | C4 | 0.3° | 0.1° |
| C14 | C15 | C16 | C20 | 111.8° | 59.9° |
| C14 | C15 | C16 | C21 | 178.3° | 180.0° |
| C14 | C15 | C16 | C17 | 123.1° | 59.7° |
| C14 | C15 | C21 | C3 | 0.2° | 0.0° |
| C15 | C14 | C13 | H4 | 179.7° | 180.0° |
| C14 | C15 | C21 | H9 | 179.8° | 180.0° |
| C14 | C15 | C16 | H19 | 4.3° | 179.9° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | BR1 | 179.3° | 180.0° |
| C10 | C9 | C8 | C6 | 179.7° | 180.0° |
| C9 | C10 | C11 | H16 | 179.9° | 180.0° |
| C13 | C4 | N1 | C7 | 2.5° | 0.3° |
| C13 | C4 | N1 | C3 | 175.3° | 179.9° |
| C13 | C4 | N1 | C5 | 175.2° | 179.9° |
| C13 | C4 | C3 | C21 | 2.6° | 0.0° |
| C13 | C4 | C3 | C2 | 179.2° | 180.0° |
| C4 | C13 | C14 | H18 | 179.7° | 180.0° |
| C20 | C16 | C15 | C17 | 125.1° | 119.7° |
| C20 | C16 | C15 | H19 | 116.0° | 120.1° |
| C20 | C16 | C17 | H19 | 113.0° | 120.0° |
| C20 | C16 | C17 | C18 | 59.1° | 57.7° |
| C20 | C16 | C15 | C21 | 66.6° | 120.0° |
| C20 | C16 | C17 | H5 | 179.2° | 177.6° |
| C20 | C16 | C17 | H6 | 61.0° | 62.2° |
| C16 | C20 | H7 | H8 | 119.4° | 120.1° |
| C16 | C20 | C19 | H22 | 178.2° | 60.9° |
| C16 | C20 | C19 | H23 | 62.3° | 179.2° |
| C15 | C16 | C17 | H19 | 118.9° | 120.2° |
| C15 | C16 | C17 | C18 | 172.8° | 177.6° |
| C16 | C15 | C21 | C3 | 178.1° | 180.0° |
| C15 | C16 | C17 | H5 | 52.7° | 62.6° |
| C15 | C16 | C17 | H6 | 67.1° | 57.6° |
| C15 | C16 | C20 | H7 | 49.2° | 57.6° |
| C15 | C16 | C20 | H8 | 70.5° | 62.4° |
| C16 | C15 | C21 | H9 | 1.9° | 0.1° |
| C16 | C15 | C14 | H18 | 0.6° | 0.0° |
| C16 | C17 | C18 | N3 | 57.5° | 59.2° |
| C16 | C17 | C18 | H5 | 120.1° | 119.9° |
| C16 | C17 | C18 | H6 | 120.1° | 120.0° |
| C17 | C16 | C15 | C21 | 58.5° | 120.3° |
| C16 | C17 | H5 | H6 | 119.8° | 120.2° |
| C17 | C16 | C20 | H7 | 180.0° | 62.2° |
| C17 | C16 | C20 | H8 | 60.4° | 177.7° |
| C16 | C17 | C18 | H20 | 178.0° | 179.2° |
| C16 | C17 | C18 | H21 | 62.9° | 60.8° |
| N3 | C18 | C17 | H20 | 120.4° | 120.0° |
| N3 | C18 | C17 | H21 | 120.4° | 120.0° |
| N3 | C18 | C17 | H5 | 177.6° | 179.1° |
| N3 | C18 | C17 | H6 | 62.6° | 60.8° |
| N3 | C18 | H20 | H21 | 118.7° | 120.0° |
| C18 | N3 | C19 | H22 | 174.1° | 58.2° |
| C18 | N3 | C19 | H23 | 66.5° | 178.2° |
| C17 | C18 | N3 | H1 | 66.3° | 62.4° |
| C18 | C17 | H5 | H6 | 119.7° | 120.1° |
| C18 | C17 | C16 | H19 | 53.9° | 62.3° |
| C17 | C18 | H20 | H21 | 118.7° | 120.0° |
| C15 | C21 | C3 | C4 | 1.9° | 0.0° |
| C15 | C21 | C3 | H9 | 180.0° | 180.0° |
| C15 | C21 | C3 | C2 | 177.7° | 180.0° |
| C21 | C15 | C14 | H18 | 179.0° | 180.0° |
| C21 | C15 | C16 | H19 | 177.4° | 0.1° |
| N1 | C7 | C8 | C9 | 178.2° | 180.0° |
| C7 | N1 | C4 | C5 | 172.7° | 179.8° |
| C7 | N1 | C4 | C3 | 172.8° | 179.8° |
| N1 | C7 | C8 | C6 | 2.1° | 0.1° |
| C7 | N1 | C5 | C2 | 178.7° | 179.8° |
| C7 | N1 | C5 | N2 | 5.0° | 0.2° |
| N1 | C7 | C12 | H17 | 1.9° | 0.0° |
| C7 | C8 | C9 | C6 | 179.7° | 179.9° |
| C7 | C8 | C9 | BR1 | 179.3° | 179.9° |
| C8 | C7 | N1 | C4 | 176.7° | 179.7° |
| C8 | C7 | N1 | C5 | 4.6° | 0.1° |
| C7 | C8 | C6 | N2 | 0.1° | 0.1° |
| C7 | C8 | C6 | O1 | 179.6° | 179.8° |
| C8 | C7 | C12 | H17 | 179.8° | 179.9° |
| C9 | C8 | C6 | N2 | 179.6° | 179.8° |
| C9 | C8 | C6 | O1 | 0.0° | 0.1° |
| C8 | C9 | C10 | H3 | 179.9° | 180.0° |
| BR1 | C9 | C8 | C6 | 1.1° | 0.0° |
| BR1 | C9 | C10 | H3 | 0.5° | 0.0° |
| N1 | C4 | C3 | C21 | 178.4° | 180.0° |
| N1 | C4 | C3 | C2 | 5.0° | 0.0° |
| C4 | N1 | C5 | C2 | 5.2° | 0.0° |
| C4 | N1 | C5 | N2 | 178.6° | 179.9° |
| N1 | C4 | C13 | H4 | 3.7° | 0.0° |
| C3 | C4 | N1 | C5 | 0.1° | 0.0° |
| C4 | C3 | C21 | C2 | 175.8° | 180.0° |
| C4 | C3 | C2 | C5 | 7.6° | 0.0° |
| C4 | C3 | C2 | C1 | 129.6° | 118.7° |
| C4 | C3 | C2 | C22 | 105.5° | 118.7° |
| C3 | C4 | C13 | H4 | 178.5° | 180.0° |
| C4 | C3 | C21 | H9 | 178.0° | 180.0° |
| N1 | C5 | C2 | C3 | 7.6° | 0.0° |
| N1 | C5 | C2 | N2 | 176.1° | 179.9° |
| N1 | C5 | N2 | C6 | 2.7° | 0.4° |
| N1 | C5 | C2 | C1 | 129.5° | 118.7° |
| N1 | C5 | C2 | C22 | 109.0° | 118.8° |
| C8 | C6 | N2 | C5 | 0.1° | 0.4° |
| C8 | C6 | N2 | O1 | 179.5° | 179.6° |
| C21 | C3 | C2 | C5 | 176.4° | 180.0° |
| C21 | C3 | C2 | C1 | 54.3° | 61.4° |
| C21 | C3 | C2 | C22 | 70.6° | 61.3° |
| C3 | C2 | C5 | C1 | 121.9° | 118.6° |
| C3 | C2 | C5 | C22 | 116.6° | 118.8° |
| C3 | C2 | C5 | N2 | 176.3° | 180.0° |
| C3 | C2 | C1 | C22 | 125.8° | 122.7° |
| C2 | C3 | C21 | H9 | 2.3° | 0.1° |
| C3 | C2 | C22 | H10 | 180.0° | 176.3° |
| C3 | C2 | C22 | H11 | 60.0° | 63.7° |
| C3 | C2 | C22 | H12 | 60.0° | 56.3° |
| C3 | C2 | C1 | H13 | 180.0° | 56.2° |
| C3 | C2 | C1 | H14 | 60.0° | 63.8° |
| C3 | C2 | C1 | H15 | 60.0° | 176.2° |
| C2 | C5 | N2 | C6 | 178.4° | 179.5° |
| C5 | C2 | C1 | C22 | 119.7° | 122.6° |
| C5 | C2 | C22 | H10 | 70.8° | 61.4° |
| C5 | C2 | C22 | H11 | 169.2° | 178.5° |
| C5 | C2 | C22 | H12 | 49.2° | 58.5° |
| C5 | C2 | C1 | H13 | 65.5° | 58.5° |
| C5 | C2 | C1 | H14 | 54.5° | 178.6° |
| C5 | C2 | C1 | H15 | 174.5° | 61.5° |
| C5 | N2 | C6 | O1 | 179.4° | 180.0° |
| N2 | C5 | C2 | C1 | 54.4° | 61.4° |
| N2 | C5 | C2 | C22 | 67.1° | 61.1° |
| C1 | C2 | C22 | H10 | 53.1° | 61.1° |
| C1 | C2 | C22 | H11 | 66.9° | 59.0° |
| C1 | C2 | C22 | H12 | 173.1° | 178.9° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.1° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C22 | H10 | H11 | 120.0° | 120.1° |
| C2 | C22 | H10 | H12 | 120.0° | 120.0° |
| C2 | C22 | H11 | H12 | 120.0° | 120.0° |
| C22 | C2 | C1 | H13 | 54.2° | 178.9° |
| C22 | C2 | C1 | H14 | 174.2° | 58.9° |
| C22 | C2 | C1 | H15 | 65.8° | 61.0° |
| H1 | N3 | C18 | H20 | 54.1° | 57.6° |
| H1 | N3 | C18 | H21 | 173.3° | 177.7° |
| H1 | N3 | C19 | H22 | 53.7° | 177.7° |
| H1 | N3 | C19 | H23 | 173.1° | 57.7° |
| H3 | C10 | C11 | H16 | 0.1° | 0.1° |
| H4 | C13 | C14 | H18 | 0.3° | 0.0° |
| H5 | C17 | C16 | H19 | 66.2° | 57.6° |
| H5 | C17 | C18 | H20 | 62.0° | 60.9° |
| H5 | C17 | C18 | H21 | 57.2° | 59.1° |
| H6 | C17 | C16 | H19 | 174.0° | 177.8° |
| H6 | C17 | C18 | H20 | 57.8° | 59.2° |
| H6 | C17 | C18 | H21 | 177.0° | 179.2° |
| H7 | C20 | C16 | H19 | 66.9° | 177.8° |
| H7 | C20 | C19 | H22 | 61.6° | 179.2° |
| H7 | C20 | C19 | H23 | 57.8° | 59.3° |
| H8 | C20 | C16 | H19 | 173.4° | 57.7° |
| H8 | C20 | C19 | H22 | 58.0° | 59.1° |
| H8 | C20 | C19 | H23 | 177.5° | 60.8° |
| H10 | C22 | H11 | H12 | 120.0° | 120.0° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 0.1° | 0.1° |
