A1JF2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C20 | sing | 1.35Å | 1.36Å | |
| C22 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| F24 | C23 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| O16 | C15 | sing | 1.43Å | 1.42Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.49Å | |
| N13 | C12 | sing | 1.47Å | 1.50Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.32Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N13 | H13B | sing | 1.01Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C22 | 118.4° | 120.0° |
| F21 | C20 | C19 | 118.4° | 120.0° |
| C20 | C22 | C23 | 116.8° | 120.0° |
| C22 | C20 | C19 | 123.1° | 119.9° |
| C20 | C22 | H22 | 121.6° | 120.0° |
| C22 | C23 | F24 | 118.2° | 120.0° |
| C22 | C23 | C17 | 123.7° | 120.0° |
| C23 | C22 | H22 | 121.6° | 120.1° |
| F24 | C23 | C17 | 118.1° | 120.0° |
| C20 | C19 | C18 | 118.3° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C23 | C17 | C18 | 116.6° | 120.0° |
| C23 | C17 | C15 | 121.7° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.1° |
| C19 | C18 | H18 | 119.2° | 120.0° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C18 | C17 | C15 | 121.7° | 120.0° |
| C17 | C18 | H18 | 119.3° | 120.0° |
| C17 | C15 | O16 | 111.2° | 109.5° |
| C17 | C15 | C14 | 108.1° | 109.5° |
| C17 | C15 | H15 | 108.8° | 109.5° |
| O16 | C15 | C14 | 110.0° | 109.4° |
| O16 | C15 | H15 | 110.0° | 109.5° |
| C15 | O16 | H16 | 109.5° | 114.0° |
| C15 | C14 | N13 | 111.2° | 109.5° |
| C14 | C15 | H15 | 108.6° | 109.5° |
| C15 | C14 | H14B | 109.0° | 109.4° |
| C15 | C14 | H14A | 109.1° | 109.5° |
| C14 | N13 | C12 | 117.5° | 111.0° |
| N13 | C14 | H14B | 109.0° | 109.5° |
| N13 | C14 | H14A | 109.0° | 109.5° |
| C14 | N13 | H13B | 107.4° | 111.0° |
| N13 | C12 | C11 | 111.5° | 109.5° |
| N13 | C12 | H12B | 109.0° | 109.5° |
| N13 | C12 | H12A | 109.0° | 109.5° |
| C12 | N13 | H13B | 107.4° | 111.1° |
| C12 | C11 | C10 | 121.4° | 120.1° |
| C12 | C11 | C2 | 122.1° | 120.0° |
| C11 | C12 | H12B | 109.0° | 109.5° |
| C11 | C12 | H12A | 109.0° | 109.4° |
| C11 | C10 | C9 | 120.5° | 118.2° |
| C10 | C11 | C2 | 116.4° | 119.9° |
| C11 | C10 | H10 | 119.7° | 120.9° |
| C10 | C9 | C8 | 122.8° | 121.3° |
| C10 | C9 | C4 | 118.6° | 119.1° |
| C9 | C10 | H10 | 119.7° | 120.9° |
| C11 | C2 | O1 | 118.0° | 119.3° |
| C11 | C2 | N3 | 125.8° | 121.6° |
| C9 | C8 | C7 | 120.7° | 119.7° |
| C8 | C9 | C4 | 118.6° | 119.6° |
| C9 | C8 | H8 | 119.7° | 120.2° |
| C8 | C7 | C6 | 120.6° | 120.8° |
| C8 | C7 | H7 | 119.7° | 119.6° |
| C7 | C8 | H8 | 119.7° | 120.1° |
| C9 | C4 | N3 | 122.1° | 119.9° |
| C9 | C4 | C5 | 119.0° | 119.1° |
| C7 | C6 | C5 | 120.7° | 121.1° |
| C7 | C6 | H6 | 119.7° | 119.4° |
| C6 | C7 | H7 | 119.7° | 119.6° |
| O1 | C2 | N3 | 116.1° | 119.2° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| C2 | N3 | C4 | 116.5° | 121.3° |
| N3 | C4 | C5 | 118.8° | 121.0° |
| C4 | C5 | C6 | 120.4° | 119.7° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C6 | C5 | H5 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.6° | 119.5° |
| H12B | C12 | H12A | 109.5° | 109.5° |
| H14B | C14 | H14A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C22 | C19 | 176.9° | 179.4° |
| F21 | C20 | C22 | C23 | 176.6° | 179.7° |
| F21 | C20 | C19 | C18 | 176.7° | 180.0° |
| F21 | C20 | C22 | H22 | 3.4° | 0.6° |
| F21 | C20 | C19 | H19 | 3.4° | 0.0° |
| C20 | C22 | C23 | H22 | 180.0° | 179.1° |
| C20 | C22 | C23 | F24 | 179.5° | 180.0° |
| C20 | C22 | C23 | C17 | 0.2° | 0.6° |
| C22 | C20 | C19 | C18 | 0.3° | 0.6° |
| C22 | C20 | C19 | H19 | 179.7° | 179.5° |
| C22 | C23 | F24 | C17 | 179.7° | 179.4° |
| C23 | C22 | C20 | C19 | 0.3° | 0.9° |
| C22 | C23 | C17 | C18 | 0.0° | 0.0° |
| C22 | C23 | C17 | C15 | 177.8° | 179.7° |
| F24 | C23 | C17 | C18 | 179.7° | 179.4° |
| F24 | C23 | C17 | C15 | 1.9° | 0.3° |
| F24 | C23 | C22 | H22 | 0.5° | 0.9° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C22 | H22 | 179.7° | 180.0° |
| C20 | C19 | C18 | H18 | 179.9° | 180.0° |
| C23 | C17 | C18 | C19 | 0.1° | 0.3° |
| C23 | C17 | C18 | C15 | 177.8° | 179.7° |
| C23 | C17 | C15 | O16 | 28.5° | 154.7° |
| C23 | C17 | C15 | C14 | 92.4° | 85.3° |
| C23 | C17 | C15 | H15 | 149.8° | 34.7° |
| C17 | C23 | C22 | H22 | 179.8° | 179.7° |
| C23 | C17 | C18 | H18 | 179.9° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C15 | 177.7° | 180.0° |
| C18 | C17 | C15 | O16 | 153.8° | 24.9° |
| C18 | C17 | C15 | C14 | 85.3° | 95.0° |
| C18 | C17 | C15 | H15 | 32.5° | 145.0° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C17 | C15 | O16 | C14 | 119.8° | 120.0° |
| C17 | C15 | O16 | H15 | 120.6° | 120.0° |
| C17 | C15 | C14 | H15 | 117.9° | 120.0° |
| C17 | C15 | C14 | N13 | 178.6° | 180.0° |
| C17 | C15 | C14 | H14B | 61.1° | 60.0° |
| C17 | C15 | C14 | H14A | 58.4° | 60.0° |
| C15 | C17 | C18 | H18 | 2.3° | 0.1° |
| C17 | C15 | O16 | H16 | 180.0° | 60.0° |
| O16 | C15 | C14 | H15 | 120.5° | 120.0° |
| O16 | C15 | C14 | N13 | 59.7° | 60.0° |
| O16 | C15 | C14 | H14B | 60.6° | 60.0° |
| O16 | C15 | C14 | H14A | 180.0° | 180.0° |
| C15 | C14 | N13 | H14B | 120.2° | 120.0° |
| C15 | C14 | N13 | H14A | 120.3° | 120.0° |
| C15 | C14 | N13 | C12 | 177.1° | 180.0° |
| C15 | C14 | H14B | H14A | 119.2° | 120.0° |
| C15 | C14 | N13 | H13B | 55.9° | 56.0° |
| C14 | C15 | O16 | H16 | 60.2° | 60.0° |
| C14 | N13 | C12 | H13B | 121.1° | 124.0° |
| C14 | N13 | C12 | C11 | 172.3° | 180.0° |
| N13 | C14 | C15 | H15 | 60.8° | 60.0° |
| C14 | N13 | C12 | H12B | 67.4° | 60.0° |
| C14 | N13 | C12 | H12A | 52.0° | 60.0° |
| N13 | C14 | H14B | H14A | 119.2° | 120.0° |
| N13 | C12 | C11 | H12B | 120.3° | 120.0° |
| N13 | C12 | C11 | H12A | 120.3° | 120.0° |
| N13 | C12 | C11 | C10 | 80.3° | 105.0° |
| N13 | C12 | C11 | C2 | 96.2° | 75.0° |
| N13 | C12 | H12B | H12A | 119.1° | 120.0° |
| C12 | N13 | C14 | H14B | 62.7° | 60.0° |
| C12 | N13 | C14 | H14A | 56.8° | 60.0° |
| C12 | C11 | C10 | C2 | 176.7° | 179.9° |
| C12 | C11 | C10 | C9 | 176.7° | 180.0° |
| C12 | C11 | C2 | O1 | 3.5° | 0.0° |
| C12 | C11 | C2 | N3 | 176.5° | 180.0° |
| C12 | C11 | C10 | H10 | 3.3° | 0.0° |
| C11 | C12 | H12B | H12A | 119.1° | 119.9° |
| C11 | C12 | N13 | H13B | 51.1° | 56.1° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.8° | 180.0° |
| C11 | C10 | C9 | C4 | 0.5° | 0.0° |
| C10 | C11 | C2 | O1 | 179.9° | 180.0° |
| C10 | C11 | C2 | N3 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12B | 40.0° | 135.0° |
| C10 | C11 | C12 | H12A | 159.4° | 15.1° |
| C9 | C10 | C11 | C2 | 0.0° | 0.0° |
| C10 | C9 | C8 | C4 | 179.3° | 180.0° |
| C10 | C9 | C8 | C7 | 180.0° | 180.0° |
| C10 | C9 | C4 | N3 | 0.8° | 0.0° |
| C10 | C9 | C4 | C5 | 179.9° | 179.9° |
| C10 | C9 | C8 | H8 | 0.0° | 0.0° |
| C11 | C2 | O1 | N3 | 180.0° | 180.0° |
| C11 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | C11 | C10 | H10 | 180.0° | 180.0° |
| C2 | C11 | C12 | H12B | 143.5° | 45.0° |
| C2 | C11 | C12 | H12A | 24.1° | 165.0° |
| C11 | C2 | O1 | H1 | 179.9° | 90.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C4 | N3 | 179.8° | 180.0° |
| C8 | C9 | C4 | C5 | 0.8° | 0.1° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 0.2° | 0.0° |
| C7 | C8 | C9 | C4 | 0.6° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C9 | C4 | N3 | C2 | 0.6° | 0.0° |
| C9 | C4 | N3 | C5 | 179.1° | 179.9° |
| C9 | C4 | C5 | C6 | 0.6° | 0.0° |
| C9 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C9 | C8 | H8 | 179.4° | 180.0° |
| C4 | C9 | C10 | H10 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C7 | C6 | C5 | H5 | 179.8° | 179.9° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| O1 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 179.7° | 180.0° |
| N3 | C2 | O1 | H1 | 0.0° | 90.0° |
| N3 | C4 | C5 | C6 | 179.6° | 180.0° |
| N3 | C4 | C5 | H5 | 0.3° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H15 | C15 | C14 | H14B | 179.0° | 180.0° |
| H15 | C15 | C14 | H14A | 59.5° | 60.0° |
| H15 | C15 | O16 | H16 | 59.4° | 180.0° |
| H12B | C12 | N13 | H13B | 171.4° | 63.9° |
| H12A | C12 | N13 | H13B | 69.2° | 176.0° |
| H14B | C14 | N13 | H13B | 176.2° | 176.0° |
| H14A | C14 | N13 | H13B | 64.3° | 64.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
