416
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C15 | sing | 1.40Å | 1.35Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| O1 | C14 | sing | 1.43Å | 1.46Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C2 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| F2 | C15 | sing | 1.40Å | 1.35Å | |
| O2 | C13 | doub | 1.22Å | 1.22Å | |
| C3 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.45Å | |
| F3 | C15 | sing | 1.40Å | 1.36Å | |
| O3 | C13 | sing | 1.35Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.55Å | |
| C7 | C12 | doub | 1.36Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.56Å | |
| C8 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.42Å | 1.47Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H141 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 121.0° | 119.5° |
| C3 | C1 | H1 | 119.5° | 120.3° |
| C1 | C3 | C6 | 118.7° | 120.0° |
| C1 | C3 | C7 | 121.5° | 121.5° |
| C4 | C1 | H1 | 119.5° | 120.3° |
| C1 | C4 | CL1 | 114.2° | 119.8° |
| C1 | C4 | C5 | 121.4° | 120.3° |
| F1 | C15 | F2 | 106.9° | 109.4° |
| F1 | C15 | F3 | 107.2° | 109.5° |
| F1 | C15 | C14 | 112.1° | 109.4° |
| C6 | O1 | C14 | 116.5° | 117.3° |
| O1 | C6 | C2 | 116.5° | 121.3° |
| O1 | C6 | C3 | 122.9° | 119.1° |
| O1 | C14 | C12 | 114.0° | 110.5° |
| O1 | C14 | C15 | 109.8° | 109.3° |
| O1 | C14 | H14 | 107.1° | 109.3° |
| CL1 | C4 | C5 | 124.4° | 119.9° |
| C5 | C2 | C6 | 122.5° | 119.9° |
| C5 | C2 | H2 | 118.8° | 120.1° |
| C2 | C5 | C4 | 115.8° | 120.7° |
| C2 | C5 | C8 | 119.7° | 119.7° |
| C6 | C2 | H2 | 118.8° | 120.1° |
| C2 | C6 | C3 | 120.6° | 119.7° |
| F2 | C15 | F3 | 106.7° | 109.5° |
| F2 | C15 | C14 | 112.4° | 109.5° |
| O2 | C13 | O3 | 121.6° | 120.0° |
| O2 | C13 | C12 | 124.6° | 120.0° |
| C6 | C3 | C7 | 119.8° | 118.5° |
| C3 | C7 | C12 | 117.3° | 117.8° |
| C3 | C7 | H7 | 121.3° | 121.1° |
| F3 | C15 | C14 | 111.1° | 109.5° |
| O3 | C13 | C12 | 113.7° | 120.0° |
| C13 | O3 | H141 | 109.5° | 114.0° |
| C4 | C5 | C8 | 124.5° | 119.7° |
| C5 | C8 | C9 | 111.1° | 109.5° |
| C5 | C8 | C10 | 113.5° | 109.5° |
| C5 | C8 | C11 | 110.9° | 109.5° |
| C12 | C7 | H7 | 121.3° | 121.1° |
| C7 | C12 | C13 | 122.1° | 120.1° |
| C7 | C12 | C14 | 122.2° | 119.7° |
| C9 | C8 | C10 | 105.3° | 109.5° |
| C9 | C8 | C11 | 110.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.4° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C10 | C8 | C11 | 105.3° | 109.4° |
| C8 | C10 | H10 | 109.5° | 109.4° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.4° |
| C8 | C11 | H11 | 109.5° | 109.4° |
| C8 | C11 | H11A | 109.4° | 109.5° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.4° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C13 | C12 | C14 | 115.6° | 120.1° |
| C12 | C14 | C15 | 112.2° | 109.2° |
| C12 | C14 | H14 | 104.3° | 109.3° |
| C15 | C14 | H14 | 109.1° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C3 | C6 | O1 | 178.4° | 180.0° |
| C3 | C1 | C4 | CL1 | 179.8° | 180.0° |
| C1 | C3 | C6 | C2 | 0.6° | 0.0° |
| C1 | C3 | C6 | C7 | 178.0° | 180.0° |
| C3 | C1 | C4 | C5 | 0.6° | 0.0° |
| C1 | C3 | C7 | C12 | 170.8° | 163.9° |
| C1 | C3 | C7 | H7 | 9.2° | 16.1° |
| C1 | C4 | CL1 | C5 | 179.6° | 179.9° |
| C1 | C4 | C5 | C2 | 0.2° | 0.1° |
| C4 | C1 | C3 | C6 | 0.2° | 0.0° |
| C4 | C1 | C3 | C7 | 178.1° | 180.0° |
| C1 | C4 | C5 | C8 | 179.8° | 180.0° |
| H1 | C1 | C4 | CL1 | 0.2° | 0.2° |
| H1 | C1 | C3 | C6 | 179.8° | 179.8° |
| H1 | C1 | C3 | C7 | 1.9° | 0.2° |
| H1 | C1 | C4 | C5 | 179.4° | 179.7° |
| F1 | C15 | C14 | O1 | 63.9° | 60.0° |
| F1 | C15 | F2 | F3 | 114.5° | 120.0° |
| F1 | C15 | F2 | C14 | 123.4° | 119.9° |
| F1 | C15 | F3 | C14 | 122.8° | 120.0° |
| F1 | C15 | C14 | C12 | 63.9° | 179.0° |
| F1 | C15 | C14 | H14 | 179.0° | 59.6° |
| O1 | C6 | C2 | C5 | 178.9° | 180.0° |
| O1 | C6 | C2 | C3 | 177.9° | 180.0° |
| O1 | C6 | C2 | H2 | 1.1° | 0.0° |
| O1 | C6 | C3 | C7 | 0.4° | 0.0° |
| C6 | O1 | C14 | C12 | 31.0° | 48.3° |
| C6 | O1 | C14 | C15 | 95.8° | 72.0° |
| C6 | O1 | C14 | H14 | 145.9° | 168.6° |
| C14 | O1 | C6 | C2 | 160.5° | 146.1° |
| O1 | C14 | C15 | F2 | 175.6° | 60.0° |
| C14 | O1 | C6 | C3 | 21.7° | 33.9° |
| O1 | C14 | C15 | F3 | 56.0° | 180.0° |
| O1 | C14 | C12 | C7 | 21.3° | 31.4° |
| O1 | C14 | C12 | C13 | 157.7° | 148.5° |
| O1 | C14 | C12 | C15 | 125.6° | 120.3° |
| O1 | C14 | C12 | H14 | 116.5° | 120.3° |
| O1 | C14 | C15 | H14 | 117.1° | 119.5° |
| CL1 | C4 | C5 | C2 | 179.8° | 180.0° |
| CL1 | C4 | C5 | C8 | 0.2° | 0.1° |
| C5 | C2 | C6 | H2 | 180.0° | 180.0° |
| C5 | C2 | C6 | C3 | 0.9° | 0.0° |
| C2 | C5 | C4 | C8 | 180.0° | 179.9° |
| C2 | C5 | C8 | C9 | 118.5° | 0.0° |
| C2 | C5 | C8 | C10 | 0.1° | 120.0° |
| C2 | C5 | C8 | C11 | 118.2° | 120.0° |
| C2 | C6 | C3 | C7 | 177.4° | 180.0° |
| C6 | C2 | C5 | C4 | 0.5° | 0.1° |
| C6 | C2 | C5 | C8 | 179.5° | 180.0° |
| H2 | C2 | C6 | C3 | 179.1° | 180.0° |
| H2 | C2 | C5 | C4 | 179.5° | 180.0° |
| H2 | C2 | C5 | C8 | 0.5° | 0.0° |
| F2 | C15 | F3 | C14 | 122.9° | 120.0° |
| F2 | C15 | C14 | C12 | 56.6° | 61.0° |
| F2 | C15 | C14 | H14 | 58.5° | 179.5° |
| O2 | C13 | O3 | C12 | 179.6° | 180.0° |
| O2 | C13 | C12 | C7 | 168.5° | 0.0° |
| O2 | C13 | C12 | C14 | 10.6° | 180.0° |
| O2 | C13 | O3 | H141 | 0.0° | 0.1° |
| C6 | C3 | C7 | C12 | 11.3° | 16.1° |
| C6 | C3 | C7 | H7 | 168.7° | 163.9° |
| C3 | C7 | C12 | H7 | 180.0° | 180.0° |
| C3 | C7 | C12 | C13 | 178.6° | 179.1° |
| C3 | C7 | C12 | C14 | 0.4° | 0.9° |
| F3 | C15 | C14 | C12 | 176.2° | 59.0° |
| F3 | C15 | C14 | H14 | 61.0° | 60.5° |
| O3 | C13 | C12 | C7 | 11.9° | 179.9° |
| O3 | C13 | C12 | C14 | 169.1° | 0.0° |
| C4 | C5 | C8 | C9 | 61.5° | 179.9° |
| C4 | C5 | C8 | C10 | 179.8° | 60.1° |
| C4 | C5 | C8 | C11 | 61.9° | 59.9° |
| C5 | C8 | C9 | C10 | 123.2° | 120.0° |
| C5 | C8 | C9 | C11 | 123.6° | 120.1° |
| C5 | C8 | C10 | C11 | 121.5° | 120.1° |
| C5 | C8 | C9 | H9 | 180.0° | 60.0° |
| C5 | C8 | C9 | H9A | 60.0° | 180.0° |
| C5 | C8 | C9 | H9B | 60.0° | 60.0° |
| C5 | C8 | C10 | H10 | 180.0° | 60.0° |
| C5 | C8 | C10 | H10A | 60.0° | 180.0° |
| C5 | C8 | C10 | H10B | 60.0° | 59.9° |
| C5 | C8 | C11 | H11 | 180.0° | 60.0° |
| C5 | C8 | C11 | H11A | 60.0° | 180.0° |
| C5 | C8 | C11 | H11B | 60.0° | 60.0° |
| C7 | C12 | C13 | C14 | 179.0° | 180.0° |
| C7 | C12 | C14 | C15 | 104.3° | 88.9° |
| C7 | C12 | C14 | H14 | 137.8° | 151.8° |
| H7 | C7 | C12 | C13 | 1.4° | 0.9° |
| H7 | C7 | C12 | C14 | 179.6° | 179.1° |
| C9 | C8 | C10 | C11 | 116.8° | 119.9° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 58.4° | 180.0° |
| C9 | C8 | C10 | H10A | 178.3° | 59.9° |
| C9 | C8 | C10 | H10B | 61.6° | 60.1° |
| C9 | C8 | C11 | H11 | 56.3° | 60.0° |
| C9 | C8 | C11 | H11A | 63.7° | 59.9° |
| C9 | C8 | C11 | H11B | 176.4° | 180.0° |
| C10 | C8 | C9 | H9 | 56.8° | 60.0° |
| C10 | C8 | C9 | H9A | 63.2° | 59.9° |
| C10 | C8 | C9 | H9B | 176.7° | 179.9° |
| C8 | C10 | H10 | H10A | 120.0° | 120.1° |
| C8 | C10 | H10 | H10B | 120.0° | 119.9° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | H11 | 56.8° | 180.0° |
| C10 | C8 | C11 | H11A | 176.8° | 60.0° |
| C10 | C8 | C11 | H11B | 63.2° | 60.1° |
| C11 | C8 | C9 | H9 | 56.4° | 179.9° |
| C11 | C8 | C9 | H9A | 176.4° | 60.0° |
| C11 | C8 | C9 | H9B | 63.6° | 60.0° |
| C11 | C8 | C10 | H10 | 58.5° | 60.1° |
| C11 | C8 | C10 | H10A | 61.5° | 60.0° |
| C11 | C8 | C10 | H10B | 178.5° | 180.0° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| H9 | C9 | H9A | H9B | 119.9° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C13 | C12 | C14 | C15 | 76.7° | 91.1° |
| C13 | C12 | C14 | H14 | 41.2° | 28.2° |
| C12 | C13 | O3 | H141 | 179.7° | 180.0° |
| C12 | C14 | C15 | H14 | 115.1° | 119.5° |
