52B
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 | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| F1 | C14 | sing | 1.40Å | 1.36Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C2 | CL2 | sing | 1.74Å | 1.71Å | |
| C2 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| F2 | C14 | sing | 1.40Å | 1.36Å | |
| C3 | C6 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.46Å | |
| F3 | C14 | sing | 1.40Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | O11 | sing | 1.36Å | 1.39Å | |
| C7 | C8 | doub | 1.36Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C10 | sing | 1.42Å | 1.52Å | |
| C9 | O11 | sing | 1.43Å | 1.43Å | |
| C9 | C14 | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O12 | sing | 1.35Å | 1.27Å | |
| C10 | O13 | doub | 1.22Å | 1.25Å | |
| O12 | H51 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C4 | 120.6° | 119.5° |
| C3 | C1 | H1 | 119.7° | 120.3° |
| C1 | C3 | C6 | 118.4° | 120.0° |
| C1 | C3 | C7 | 123.7° | 121.4° |
| C4 | C1 | H1 | 119.7° | 120.2° |
| C1 | C4 | CL1 | 122.8° | 119.9° |
| C1 | C4 | C5 | 120.7° | 120.3° |
| F1 | C14 | F2 | 107.0° | 109.5° |
| F1 | C14 | F3 | 106.3° | 109.5° |
| F1 | C14 | C9 | 110.3° | 109.5° |
| CL1 | C4 | C5 | 116.4° | 119.8° |
| CL2 | C2 | C5 | 119.8° | 120.1° |
| CL2 | C2 | C6 | 118.4° | 120.1° |
| C5 | C2 | C6 | 121.8° | 119.8° |
| C2 | C5 | C4 | 118.3° | 120.7° |
| C2 | C5 | H5 | 120.9° | 119.6° |
| C2 | C6 | C3 | 120.2° | 119.6° |
| C2 | C6 | O11 | 115.2° | 121.3° |
| F2 | C14 | F3 | 105.1° | 109.5° |
| F2 | C14 | C9 | 114.9° | 109.4° |
| C6 | C3 | C7 | 117.8° | 118.5° |
| C3 | C6 | O11 | 124.6° | 119.1° |
| C3 | C7 | C8 | 115.7° | 117.8° |
| C3 | C7 | H7 | 122.1° | 121.1° |
| F3 | C14 | C9 | 112.7° | 109.5° |
| C4 | C5 | H5 | 120.9° | 119.7° |
| C6 | O11 | C9 | 113.2° | 117.2° |
| C8 | C7 | H7 | 122.1° | 121.1° |
| C7 | C8 | C9 | 123.6° | 119.7° |
| C7 | C8 | C10 | 117.0° | 120.2° |
| C9 | C8 | C10 | 119.4° | 120.1° |
| C8 | C9 | O11 | 111.9° | 110.5° |
| C8 | C9 | C14 | 112.7° | 109.3° |
| C8 | C9 | H9 | 106.4° | 109.4° |
| C8 | C10 | O12 | 116.7° | 120.1° |
| C8 | C10 | O13 | 115.7° | 120.0° |
| O11 | C9 | C14 | 112.3° | 109.3° |
| O11 | C9 | H9 | 106.9° | 109.2° |
| C14 | C9 | H9 | 106.0° | 109.1° |
| O12 | C10 | O13 | 127.5° | 120.0° |
| C10 | O12 | H51 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C4 | H1 | 180.0° | 179.7° |
| C3 | C1 | C4 | CL1 | 179.8° | 180.0° |
| C1 | C3 | C6 | C2 | 0.9° | 0.1° |
| C1 | C3 | C6 | C7 | 176.9° | 180.0° |
| C3 | C1 | C4 | C5 | 0.5° | 0.0° |
| C1 | C3 | C6 | O11 | 178.8° | 179.9° |
| C1 | C3 | C7 | C8 | 171.0° | 163.9° |
| C1 | C3 | C7 | H7 | 9.0° | 16.1° |
| C1 | C4 | CL1 | C5 | 179.8° | 180.0° |
| C1 | C4 | C5 | C2 | 0.3° | 0.0° |
| C4 | C1 | C3 | C6 | 1.0° | 0.1° |
| C4 | C1 | C3 | C7 | 177.8° | 179.9° |
| C1 | C4 | C5 | H5 | 179.7° | 180.0° |
| H1 | C1 | C4 | CL1 | 0.3° | 0.3° |
| H1 | C1 | C3 | C6 | 178.9° | 179.8° |
| H1 | C1 | C3 | C7 | 2.2° | 0.2° |
| H1 | C1 | C4 | C5 | 179.5° | 179.7° |
| F1 | C14 | F2 | F3 | 112.7° | 120.0° |
| F1 | C14 | F2 | C9 | 122.8° | 120.0° |
| F1 | C14 | F3 | C9 | 120.9° | 120.1° |
| F1 | C14 | C9 | C8 | 165.6° | 59.9° |
| F1 | C14 | C9 | O11 | 66.8° | 61.1° |
| F1 | C14 | C9 | H9 | 49.6° | 179.5° |
| CL1 | C4 | C5 | C2 | 179.5° | 180.0° |
| CL1 | C4 | C5 | H5 | 0.5° | 0.0° |
| CL2 | C2 | C5 | C6 | 179.5° | 179.9° |
| CL2 | C2 | C6 | C3 | 179.7° | 180.0° |
| CL2 | C2 | C5 | C4 | 179.1° | 180.0° |
| CL2 | C2 | C5 | H5 | 0.9° | 0.0° |
| CL2 | C2 | C6 | O11 | 0.0° | 0.0° |
| C5 | C2 | C6 | C3 | 0.1° | 0.1° |
| C2 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C2 | C6 | O11 | 179.6° | 179.9° |
| C2 | C6 | C3 | O11 | 179.7° | 180.0° |
| C2 | C6 | C3 | C7 | 177.8° | 179.9° |
| C6 | C2 | C5 | C4 | 0.4° | 0.1° |
| C6 | C2 | C5 | H5 | 179.6° | 179.9° |
| C2 | C6 | O11 | C9 | 154.2° | 146.0° |
| F2 | C14 | F3 | C9 | 125.8° | 120.0° |
| F2 | C14 | C9 | C8 | 73.3° | 60.0° |
| F2 | C14 | C9 | O11 | 54.2° | 178.9° |
| F2 | C14 | C9 | H9 | 170.6° | 59.5° |
| C6 | C3 | C7 | C8 | 12.3° | 16.1° |
| C6 | C3 | C7 | H7 | 167.7° | 163.9° |
| C3 | C6 | O11 | C9 | 26.1° | 34.0° |
| C7 | C3 | C6 | O11 | 1.9° | 0.1° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C9 | 5.9° | 0.9° |
| C3 | C7 | C8 | C10 | 175.3° | 179.1° |
| F3 | C14 | C9 | C8 | 47.0° | 180.0° |
| F3 | C14 | C9 | O11 | 174.6° | 59.0° |
| F3 | C14 | C9 | H9 | 69.0° | 60.4° |
| C6 | O11 | C9 | C8 | 40.6° | 48.3° |
| C6 | O11 | C9 | C14 | 87.4° | 72.0° |
| C6 | O11 | C9 | H9 | 156.8° | 168.7° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C7 | C8 | C9 | O11 | 33.2° | 31.5° |
| C7 | C8 | C9 | C14 | 94.6° | 88.8° |
| C7 | C8 | C9 | H9 | 149.7° | 151.8° |
| C7 | C8 | C10 | O12 | 177.0° | 180.0° |
| C7 | C8 | C10 | O13 | 0.1° | 0.1° |
| H7 | C7 | C8 | C9 | 174.1° | 179.1° |
| H7 | C7 | C8 | C10 | 4.8° | 0.9° |
| C8 | C9 | O11 | C14 | 128.0° | 120.3° |
| C8 | C9 | O11 | H9 | 116.2° | 120.3° |
| C8 | C9 | C14 | H9 | 116.0° | 119.6° |
| C9 | C8 | C10 | O12 | 4.1° | 0.0° |
| C9 | C8 | C10 | O13 | 178.8° | 180.0° |
| C10 | C8 | C9 | O11 | 148.0° | 148.5° |
| C10 | C8 | C9 | C14 | 84.3° | 91.2° |
| C10 | C8 | C9 | H9 | 31.5° | 28.2° |
| C8 | C10 | O12 | O13 | 176.7° | 180.0° |
| C8 | C10 | O12 | H51 | 176.7° | 180.0° |
| O11 | C9 | C14 | H9 | 116.4° | 119.4° |
| O13 | C10 | O12 | H51 | 0.0° | 0.0° |
