64I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | sing | 1.36Å | 1.37Å | |
| F14 | C10 | sing | 1.35Å | 1.34Å | |
| C12 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| F17 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| F22 | C4 | sing | 1.35Å | 1.34Å | |
| C8 | F15 | sing | 1.35Å | 1.34Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | F16 | sing | 1.35Å | 1.33Å | |
| C7 | C2 | sing | 1.48Å | 1.50Å | |
| C4 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| F21 | C6 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | F18 | sing | 1.35Å | 1.34Å | |
| C1 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O20 | sing | 1.36Å | 1.36Å | |
| C3 | F19 | sing | 1.35Å | 1.34Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C10 | 120.9° | 119.9° |
| O13 | C12 | C11 | 121.0° | 119.9° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| F14 | C10 | C12 | 119.6° | 120.0° |
| F14 | C10 | C8 | 119.2° | 120.0° |
| C10 | C12 | C11 | 118.1° | 120.2° |
| C12 | C10 | C8 | 121.2° | 120.1° |
| C12 | C11 | F17 | 120.3° | 119.9° |
| C12 | C11 | C9 | 120.4° | 120.1° |
| C10 | C8 | F15 | 119.0° | 120.0° |
| C10 | C8 | C7 | 121.3° | 119.9° |
| F17 | C11 | C9 | 119.3° | 120.0° |
| C11 | C9 | C7 | 122.3° | 119.9° |
| C11 | C9 | F16 | 116.5° | 120.0° |
| F22 | C4 | C2 | 120.2° | 120.0° |
| F22 | C4 | C6 | 118.3° | 120.0° |
| F15 | C8 | C7 | 119.6° | 120.1° |
| C8 | C7 | C9 | 116.7° | 119.9° |
| C8 | C7 | C2 | 122.8° | 120.1° |
| C7 | C9 | F16 | 121.0° | 120.1° |
| C9 | C7 | C2 | 120.1° | 120.0° |
| C7 | C2 | C4 | 121.5° | 120.1° |
| C7 | C2 | C1 | 121.7° | 120.0° |
| C2 | C4 | C6 | 121.5° | 120.0° |
| C4 | C2 | C1 | 116.8° | 119.9° |
| C4 | C6 | F21 | 118.3° | 120.0° |
| C4 | C6 | C5 | 121.6° | 120.1° |
| F21 | C6 | C5 | 120.1° | 119.9° |
| C2 | C1 | F18 | 119.7° | 120.0° |
| C2 | C1 | C3 | 122.0° | 119.9° |
| C6 | C5 | C3 | 117.4° | 120.2° |
| C6 | C5 | O20 | 121.8° | 119.9° |
| F18 | C1 | C3 | 118.3° | 120.1° |
| C1 | C3 | C5 | 120.7° | 120.1° |
| C1 | C3 | F19 | 119.5° | 120.0° |
| C3 | C5 | O20 | 120.7° | 119.9° |
| C5 | C3 | F19 | 119.8° | 120.0° |
| C5 | O20 | H2 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C10 | F14 | 0.3° | 0.0° |
| O13 | C12 | C10 | C11 | 179.4° | 179.9° |
| O13 | C12 | C10 | C8 | 179.7° | 180.0° |
| O13 | C12 | C11 | F17 | 0.8° | 0.1° |
| O13 | C12 | C11 | C9 | 179.7° | 180.0° |
| F14 | C10 | C12 | C8 | 180.0° | 180.0° |
| F14 | C10 | C12 | C11 | 179.7° | 180.0° |
| F14 | C10 | C8 | F15 | 0.0° | 0.0° |
| F14 | C10 | C8 | C7 | 180.0° | 179.7° |
| C10 | C12 | C11 | F17 | 179.8° | 180.0° |
| C10 | C12 | C11 | C9 | 0.4° | 0.0° |
| C12 | C10 | C8 | F15 | 180.0° | 180.0° |
| C12 | C10 | C8 | C7 | 0.0° | 0.3° |
| C10 | C12 | O13 | H1 | 180.0° | 90.0° |
| C11 | C12 | C10 | C8 | 0.4° | 0.0° |
| C12 | C11 | F17 | C9 | 179.5° | 180.0° |
| C12 | C11 | C9 | C7 | 0.0° | 0.3° |
| C12 | C11 | C9 | F16 | 175.5° | 180.0° |
| C11 | C12 | O13 | H1 | 0.6° | 90.0° |
| C10 | C8 | F15 | C7 | 180.0° | 179.7° |
| C10 | C8 | C7 | C9 | 0.3° | 0.6° |
| C10 | C8 | C7 | C2 | 173.3° | 179.7° |
| F17 | C11 | C9 | C7 | 179.5° | 179.7° |
| F17 | C11 | C9 | F16 | 5.0° | 0.0° |
| C11 | C9 | C7 | C8 | 0.3° | 0.6° |
| C11 | C9 | C7 | F16 | 175.2° | 179.7° |
| C11 | C9 | C7 | C2 | 173.5° | 179.7° |
| F22 | C4 | C2 | C7 | 1.6° | 0.0° |
| F22 | C4 | C2 | C6 | 179.6° | 180.0° |
| F22 | C4 | C6 | F21 | 0.9° | 0.0° |
| F22 | C4 | C2 | C1 | 179.6° | 179.8° |
| F22 | C4 | C6 | C5 | 179.5° | 180.0° |
| F15 | C8 | C7 | C9 | 179.7° | 179.7° |
| F15 | C8 | C7 | C2 | 6.6° | 0.0° |
| C8 | C7 | C9 | C2 | 173.3° | 179.7° |
| C8 | C7 | C9 | F16 | 174.9° | 179.7° |
| C8 | C7 | C2 | C4 | 65.5° | 89.7° |
| C8 | C7 | C2 | C1 | 115.8° | 90.0° |
| C9 | C7 | C2 | C4 | 107.3° | 90.5° |
| C9 | C7 | C2 | C1 | 71.4° | 89.7° |
| F16 | C9 | C7 | C2 | 1.7° | 0.0° |
| C7 | C2 | C4 | C1 | 178.8° | 179.8° |
| C7 | C2 | C4 | C6 | 178.7° | 180.0° |
| C7 | C2 | C1 | F18 | 0.3° | 0.0° |
| C7 | C2 | C1 | C3 | 179.1° | 179.9° |
| C2 | C4 | C6 | F21 | 178.8° | 180.0° |
| C2 | C4 | C6 | C5 | 0.1° | 0.0° |
| C4 | C2 | C1 | F18 | 179.1° | 179.8° |
| C4 | C2 | C1 | C3 | 0.3° | 0.2° |
| C4 | C6 | F21 | C5 | 178.7° | 180.0° |
| C6 | C4 | C2 | C1 | 0.1° | 0.2° |
| C4 | C6 | C5 | C3 | 0.2° | 0.2° |
| C4 | C6 | C5 | O20 | 176.8° | 179.9° |
| F21 | C6 | C5 | C3 | 178.4° | 179.7° |
| F21 | C6 | C5 | O20 | 4.6° | 0.1° |
| C2 | C1 | F18 | C3 | 179.4° | 179.9° |
| C2 | C1 | C3 | C5 | 0.6° | 0.1° |
| C2 | C1 | C3 | F19 | 177.9° | 180.0° |
| C6 | C5 | C3 | C1 | 0.6° | 0.3° |
| C6 | C5 | C3 | O20 | 177.0° | 179.8° |
| C6 | C5 | C3 | F19 | 178.0° | 179.8° |
| C6 | C5 | O20 | H2 | 180.0° | 90.2° |
| F18 | C1 | C3 | C5 | 178.8° | 180.0° |
| F18 | C1 | C3 | F19 | 2.7° | 0.0° |
| C1 | C3 | C5 | F19 | 178.5° | 180.0° |
| C1 | C3 | C5 | O20 | 176.5° | 179.9° |
| C3 | C5 | O20 | H2 | 3.1° | 89.9° |
| O20 | C5 | C3 | F19 | 5.0° | 0.1° |
