FTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C11 | doub | 1.21Å | 1.24Å | |
| F3 | C12 | sing | 1.40Å | 1.35Å | |
| F1 | C12 | sing | 1.40Å | 1.33Å | |
| C11 | C12 | sing | 1.51Å | 1.58Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| C12 | F2 | sing | 1.40Å | 1.33Å | |
| O9 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.53Å | |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C11 | C12 | 122.5° | 120.1° |
| O11 | C11 | C10 | 115.7° | 120.0° |
| F3 | C12 | F1 | 87.5° | 109.5° |
| F3 | C12 | C11 | 93.7° | 109.5° |
| F3 | C12 | F2 | 89.0° | 109.4° |
| F1 | C12 | C11 | 119.9° | 109.5° |
| F1 | C12 | F2 | 119.1° | 109.4° |
| C12 | C11 | C10 | 121.8° | 120.0° |
| C11 | C12 | F2 | 121.1° | 109.5° |
| C11 | C10 | C9 | 99.5° | 109.5° |
| C11 | C10 | H8 | 111.9° | 109.4° |
| C11 | C10 | H9 | 111.9° | 109.4° |
| C5 | C4 | C3 | 118.3° | 120.2° |
| C4 | C5 | C6 | 119.6° | 119.8° |
| C5 | C4 | H4 | 120.8° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C4 | C3 | C2 | 122.0° | 120.3° |
| C4 | C3 | H3 | 119.0° | 119.9° |
| C3 | C4 | H4 | 120.9° | 119.9° |
| C5 | C6 | C7 | 118.6° | 120.2° |
| C5 | C6 | C1 | 121.7° | 119.7° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C9 | C8 | C7 | 120.0° | 109.5° |
| C8 | C9 | O9 | 117.4° | 120.0° |
| C8 | C9 | C10 | 123.9° | 120.0° |
| C9 | C8 | H6 | 106.8° | 109.4° |
| C9 | C8 | H7 | 106.8° | 109.5° |
| C8 | C7 | C6 | 116.1° | 120.0° |
| C8 | C7 | O7 | 123.5° | 120.0° |
| C7 | C8 | H6 | 106.8° | 109.5° |
| C7 | C8 | H7 | 106.8° | 109.5° |
| O9 | C9 | C10 | 117.5° | 120.0° |
| C9 | C10 | H8 | 111.9° | 109.5° |
| C9 | C10 | H9 | 111.9° | 109.5° |
| C3 | C2 | C1 | 120.9° | 120.2° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | H3 | 119.0° | 119.8° |
| C7 | C6 | C1 | 119.8° | 120.1° |
| C6 | C7 | O7 | 120.4° | 119.9° |
| C6 | C1 | C2 | 117.4° | 119.8° |
| C6 | C1 | H1 | 121.3° | 120.0° |
| C2 | C1 | H1 | 121.3° | 120.1° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| H6 | C8 | H7 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C11 | C12 | F3 | 51.3° | 179.9° |
| O11 | C11 | C12 | F1 | 38.0° | 60.0° |
| O11 | C11 | C12 | C10 | 177.6° | 179.9° |
| O11 | C11 | C12 | F2 | 142.4° | 59.9° |
| O11 | C11 | C10 | C9 | 61.0° | 0.0° |
| O11 | C11 | C10 | H8 | 57.4° | 120.0° |
| O11 | C11 | C10 | H9 | 179.3° | 120.1° |
| F3 | C12 | F1 | C11 | 92.9° | 120.0° |
| F3 | C12 | F1 | F2 | 87.5° | 120.0° |
| F3 | C12 | C11 | F2 | 91.1° | 120.0° |
| F3 | C12 | C11 | C10 | 126.2° | 0.0° |
| F1 | C12 | C11 | F2 | 179.6° | 120.0° |
| F1 | C12 | C11 | C10 | 144.5° | 120.1° |
| C12 | C11 | C10 | C9 | 116.7° | 180.0° |
| C12 | C11 | C10 | H8 | 124.9° | 60.0° |
| C12 | C11 | C10 | H9 | 1.6° | 60.0° |
| C11 | C10 | C9 | C8 | 118.9° | 180.0° |
| C10 | C11 | C12 | F2 | 35.1° | 120.0° |
| C11 | C10 | C9 | O9 | 48.3° | 0.0° |
| C11 | C10 | C9 | H8 | 118.4° | 120.0° |
| C11 | C10 | C9 | H9 | 118.4° | 120.0° |
| C11 | C10 | H8 | H9 | 124.6° | 119.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.1° | 0.6° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 11.1° | 180.0° |
| C5 | C6 | C7 | C1 | 179.9° | 179.4° |
| C5 | C6 | C7 | O7 | 168.0° | 0.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.6° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C9 | C8 | C7 | H6 | 121.5° | 120.0° |
| C9 | C8 | C7 | H7 | 121.5° | 120.1° |
| C8 | C9 | O9 | C10 | 168.1° | 180.0° |
| C9 | C8 | C7 | C6 | 156.1° | 180.0° |
| C9 | C8 | C7 | O7 | 24.8° | 0.0° |
| C9 | C8 | H6 | H7 | 115.2° | 120.0° |
| C8 | C9 | C10 | H8 | 0.6° | 60.0° |
| C8 | C9 | C10 | H9 | 122.7° | 60.0° |
| C7 | C8 | C9 | O9 | 150.0° | 0.0° |
| C7 | C8 | C9 | C10 | 42.7° | 180.0° |
| C8 | C7 | C6 | O7 | 179.2° | 180.0° |
| C8 | C7 | C6 | C1 | 168.7° | 0.6° |
| C7 | C8 | H6 | H7 | 115.2° | 120.0° |
| O9 | C9 | C8 | H6 | 28.5° | 120.0° |
| O9 | C9 | C8 | H7 | 88.5° | 120.0° |
| O9 | C9 | C10 | H8 | 166.7° | 120.0° |
| O9 | C9 | C10 | H9 | 70.0° | 120.0° |
| C10 | C9 | C8 | H6 | 164.2° | 60.0° |
| C10 | C9 | C8 | H7 | 78.8° | 59.9° |
| C9 | C10 | H8 | H9 | 124.6° | 120.0° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.9° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C7 | C6 | C1 | C2 | 179.0° | 180.0° |
| C7 | C6 | C1 | H1 | 1.0° | 0.2° |
| C7 | C6 | C5 | H5 | 0.1° | 0.2° |
| C6 | C7 | C8 | H6 | 34.6° | 60.0° |
| C6 | C7 | C8 | H7 | 82.4° | 60.0° |
| C1 | C6 | C7 | O7 | 12.1° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | H2 | 178.4° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| O7 | C7 | C8 | H6 | 146.3° | 120.0° |
| O7 | C7 | C8 | H7 | 96.7° | 120.1° |
| C1 | C2 | C3 | H3 | 178.7° | 180.0° |
| H1 | C1 | C2 | H2 | 1.6° | 0.0° |
| H2 | C2 | C3 | H3 | 1.3° | 0.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.3° |
| H4 | C4 | C5 | H5 | 0.4° | 0.3° |
