A1JS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C14 | sing | 1.40Å | 1.32Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| C14 | F3 | sing | 1.40Å | 1.32Å | |
| C14 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C16 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C16 | C4 | sing | 1.51Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.32Å | Aromatic |
| O2 | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.50Å | 1.46Å | |
| C5 | C2 | sing | 1.46Å | 1.44Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.48Å | |
| C1 | O1 | doub | 1.22Å | 1.25Å | |
| C1 | O3 | sing | 1.35Å | 1.25Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C14 | C13 | 113.1° | 109.5° |
| F2 | C14 | F3 | 105.9° | 109.5° |
| F2 | C14 | F1 | 105.4° | 109.5° |
| C11 | C12 | C13 | 119.0° | 120.0° |
| C12 | C11 | C10 | 120.7° | 120.0° |
| C12 | C11 | H8 | 119.7° | 120.0° |
| C11 | C12 | H9 | 120.5° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | C15 | 120.1° | 120.0° |
| C13 | C12 | H9 | 120.5° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.0° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | H8 | 119.7° | 120.0° |
| C13 | C14 | F3 | 113.1° | 109.5° |
| C13 | C14 | F1 | 112.7° | 109.5° |
| C14 | C13 | C15 | 119.8° | 120.0° |
| F3 | C14 | F1 | 106.0° | 109.4° |
| C13 | C15 | C9 | 121.2° | 120.0° |
| C13 | C15 | H10 | 119.4° | 120.0° |
| C10 | C9 | C15 | 118.1° | 120.0° |
| C10 | C9 | C8 | 122.0° | 120.0° |
| C9 | C10 | H7 | 119.5° | 120.0° |
| C15 | C9 | C8 | 120.0° | 120.0° |
| C9 | C15 | H10 | 119.4° | 120.0° |
| C9 | C8 | C16 | 109.3° | 109.5° |
| C9 | C8 | C7 | 108.1° | 109.6° |
| C9 | C8 | H6 | 107.1° | 109.5° |
| C16 | C8 | C7 | 118.1° | 109.7° |
| C8 | C16 | C4 | 110.0° | 108.6° |
| C16 | C8 | H6 | 106.8° | 109.4° |
| C8 | C16 | H11 | 109.4° | 109.7° |
| C8 | C16 | H12 | 109.3° | 109.6° |
| C8 | C7 | C6 | 114.3° | 109.3° |
| C8 | C7 | H4 | 108.2° | 109.5° |
| C8 | C7 | H5 | 108.3° | 109.5° |
| C7 | C8 | H6 | 107.0° | 109.1° |
| C16 | C4 | O2 | 125.2° | 127.6° |
| C16 | C4 | C5 | 124.9° | 123.6° |
| C4 | C16 | H11 | 109.3° | 109.3° |
| C4 | C16 | H12 | 109.3° | 109.9° |
| C7 | C6 | C5 | 118.6° | 108.3° |
| C7 | C6 | H2 | 107.1° | 109.8° |
| C7 | C6 | H3 | 107.1° | 109.7° |
| C6 | C7 | H4 | 108.3° | 109.5° |
| C6 | C7 | H5 | 108.2° | 109.5° |
| O2 | C4 | C5 | 109.8° | 108.8° |
| C4 | O2 | C3 | 106.1° | 110.9° |
| C4 | C5 | C6 | 120.0° | 125.0° |
| C4 | C5 | C2 | 108.8° | 106.5° |
| O2 | C3 | C2 | 111.1° | 108.5° |
| O2 | C3 | H1 | 124.5° | 125.8° |
| C6 | C5 | C2 | 131.2° | 128.5° |
| C5 | C6 | H2 | 107.1° | 109.7° |
| C5 | C6 | H3 | 107.1° | 109.7° |
| C5 | C2 | C3 | 104.2° | 105.3° |
| C5 | C2 | C1 | 130.0° | 127.3° |
| C3 | C2 | C1 | 125.8° | 127.4° |
| C2 | C3 | H1 | 124.5° | 125.7° |
| C2 | C1 | O1 | 120.3° | 120.0° |
| C2 | C1 | O3 | 118.2° | 120.0° |
| O1 | C1 | O3 | 121.5° | 120.0° |
| C1 | O3 | H13 | 109.5° | 117.0° |
| H2 | C6 | H3 | 109.5° | 109.7° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C14 | C13 | C12 | 50.5° | 120.0° |
| F2 | C14 | C13 | F3 | 120.3° | 120.0° |
| F2 | C14 | C13 | F1 | 119.4° | 120.0° |
| F2 | C14 | F3 | F1 | 111.7° | 120.0° |
| F2 | C14 | C13 | C15 | 129.2° | 60.2° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 179.9° | 179.9° |
| C11 | C12 | C13 | C15 | 0.2° | 0.3° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H7 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.1° |
| C12 | C13 | C14 | C15 | 179.6° | 179.7° |
| C12 | C13 | C14 | F3 | 69.9° | 0.0° |
| C12 | C13 | C14 | F1 | 169.9° | 119.9° |
| C12 | C13 | C15 | C9 | 0.1° | 0.6° |
| C13 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C13 | C15 | H10 | 179.9° | 180.0° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C11 | C10 | C9 | C15 | 0.2° | 0.3° |
| C11 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C11 | C12 | H9 | 179.7° | 179.9° |
| C13 | C14 | F3 | F1 | 124.0° | 120.0° |
| C14 | C13 | C15 | C9 | 179.5° | 179.7° |
| C14 | C13 | C12 | H9 | 0.2° | 0.1° |
| C14 | C13 | C15 | H10 | 0.5° | 0.2° |
| F3 | C14 | C13 | C15 | 110.5° | 179.7° |
| F1 | C14 | C13 | C15 | 9.7° | 59.8° |
| C13 | C15 | C9 | C10 | 0.4° | 0.6° |
| C13 | C15 | C9 | H10 | 180.0° | 179.4° |
| C13 | C15 | C9 | C8 | 179.3° | 179.7° |
| C15 | C13 | C12 | H9 | 179.8° | 179.8° |
| C10 | C9 | C15 | C8 | 179.7° | 179.7° |
| C10 | C9 | C8 | C16 | 33.0° | 59.9° |
| C10 | C9 | C8 | C7 | 162.6° | 60.5° |
| C10 | C9 | C8 | H6 | 82.4° | 179.9° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C10 | C9 | C15 | H10 | 179.7° | 180.0° |
| C15 | C9 | C8 | C16 | 147.3° | 119.7° |
| C15 | C9 | C8 | C7 | 17.6° | 119.9° |
| C15 | C9 | C8 | H6 | 97.3° | 0.3° |
| C15 | C9 | C10 | H7 | 179.7° | 179.7° |
| C9 | C8 | C16 | C7 | 124.0° | 120.3° |
| C9 | C8 | C16 | H6 | 115.5° | 120.0° |
| C9 | C8 | C7 | H6 | 115.0° | 119.9° |
| C9 | C8 | C16 | C4 | 161.3° | 170.2° |
| C9 | C8 | C7 | C6 | 140.2° | 170.0° |
| C9 | C8 | C7 | H4 | 19.5° | 50.1° |
| C9 | C8 | C7 | H5 | 99.1° | 70.0° |
| C8 | C9 | C10 | H7 | 0.5° | 0.1° |
| C8 | C9 | C15 | H10 | 0.6° | 0.3° |
| C9 | C8 | C16 | H11 | 78.7° | 50.8° |
| C9 | C8 | C16 | H12 | 41.2° | 69.8° |
| C16 | C8 | C7 | H6 | 120.4° | 119.9° |
| C8 | C16 | C4 | H11 | 120.1° | 119.6° |
| C8 | C16 | C4 | H12 | 120.1° | 119.9° |
| C16 | C8 | C7 | C6 | 15.6° | 69.7° |
| C8 | C16 | C4 | O2 | 149.7° | 163.2° |
| C8 | C16 | C4 | C5 | 29.9° | 16.4° |
| C16 | C8 | C7 | H4 | 105.1° | 170.4° |
| C16 | C8 | C7 | H5 | 136.3° | 50.3° |
| C8 | C16 | H11 | H12 | 119.8° | 120.5° |
| C7 | C8 | C16 | C4 | 37.3° | 49.9° |
| C8 | C7 | C6 | H4 | 120.7° | 119.9° |
| C8 | C7 | C6 | H5 | 120.7° | 120.0° |
| C8 | C7 | C6 | C5 | 16.9° | 49.3° |
| C8 | C7 | C6 | H2 | 104.4° | 70.4° |
| C8 | C7 | C6 | H3 | 138.2° | 169.0° |
| C8 | C7 | H4 | H5 | 117.8° | 120.1° |
| C7 | C8 | C16 | H11 | 157.4° | 69.5° |
| C7 | C8 | C16 | H12 | 82.8° | 169.9° |
| C16 | C4 | O2 | C5 | 179.7° | 179.7° |
| C16 | C4 | O2 | C3 | 179.5° | 179.9° |
| C16 | C4 | C5 | C6 | 1.5° | 0.4° |
| C16 | C4 | C5 | C2 | 179.1° | 180.0° |
| C4 | C16 | C8 | H6 | 83.2° | 69.8° |
| C4 | C16 | H11 | H12 | 119.7° | 120.6° |
| C7 | C6 | C5 | C4 | 27.2° | 16.3° |
| C7 | C6 | C5 | H2 | 121.3° | 119.8° |
| C7 | C6 | C5 | H3 | 121.3° | 119.7° |
| C7 | C6 | C5 | C2 | 155.9° | 163.2° |
| C7 | C6 | H2 | H3 | 115.9° | 120.6° |
| C6 | C7 | H4 | H5 | 117.8° | 120.1° |
| C6 | C7 | C8 | H6 | 104.8° | 50.2° |
| O2 | C4 | C5 | C6 | 178.8° | 179.9° |
| O2 | C4 | C5 | C2 | 1.2° | 0.3° |
| C4 | O2 | C3 | C2 | 0.0° | 0.1° |
| C4 | O2 | C3 | H1 | 180.0° | 179.9° |
| O2 | C4 | C16 | H11 | 29.6° | 77.2° |
| O2 | C4 | C16 | H12 | 90.2° | 43.3° |
| C5 | C4 | O2 | C3 | 0.8° | 0.2° |
| C4 | C5 | C6 | C2 | 177.0° | 179.5° |
| C4 | C5 | C2 | C3 | 1.2° | 0.4° |
| C4 | C5 | C2 | C1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H2 | 94.1° | 103.5° |
| C4 | C5 | C6 | H3 | 148.5° | 136.0° |
| C5 | C4 | C16 | H11 | 150.0° | 103.1° |
| C5 | C4 | C16 | H12 | 90.2° | 136.3° |
| O2 | C3 | C2 | C5 | 0.7° | 0.3° |
| O2 | C3 | C2 | H1 | 180.0° | 179.9° |
| O2 | C3 | C2 | C1 | 179.9° | 180.0° |
| C6 | C5 | C2 | C3 | 178.4° | 179.9° |
| C6 | C5 | C2 | C1 | 2.5° | 0.3° |
| C5 | C6 | H2 | H3 | 115.9° | 120.5° |
| C5 | C6 | C7 | H4 | 137.6° | 169.2° |
| C5 | C6 | C7 | H5 | 103.8° | 70.7° |
| C5 | C2 | C3 | C1 | 179.2° | 179.7° |
| C5 | C2 | C1 | O1 | 37.6° | 0.3° |
| C5 | C2 | C1 | O3 | 143.1° | 180.0° |
| C5 | C2 | C3 | H1 | 179.3° | 179.9° |
| C2 | C5 | C6 | H2 | 82.9° | 77.0° |
| C2 | C5 | C6 | H3 | 34.5° | 43.6° |
| C3 | C2 | C1 | O1 | 143.4° | 179.9° |
| C3 | C2 | C1 | O3 | 35.9° | 0.3° |
| C2 | C1 | O1 | O3 | 179.3° | 179.8° |
| C1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C1 | O3 | H13 | 179.3° | 179.7° |
| O1 | C1 | O3 | H13 | 0.0° | 0.1° |
| H2 | C6 | C7 | H4 | 16.3° | 49.5° |
| H2 | C6 | C7 | H5 | 134.9° | 169.6° |
| H3 | C6 | C7 | H4 | 101.1° | 71.1° |
| H3 | C6 | C7 | H5 | 17.5° | 49.0° |
| H4 | C7 | C8 | H6 | 134.5° | 69.7° |
| H5 | C7 | C8 | H6 | 15.9° | 170.2° |
| H6 | C8 | C16 | H11 | 36.9° | 170.8° |
| H6 | C8 | C16 | H12 | 156.7° | 50.2° |
| H7 | C10 | C11 | H8 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.4° | 0.1° |
