A1JBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C2 | sing | 1.40Å | 1.36Å | |
| C6 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | F1 | sing | 1.40Å | 1.36Å | |
| C2 | F3 | sing | 1.40Å | 1.36Å | |
| C2 | C5 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| O10 | C9 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.47Å | 1.49Å | |
| C8 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.42Å | 1.49Å | |
| C14 | N13 | sing | 1.38Å | 1.40Å | |
| C11 | C12 | doub | 1.35Å | 1.34Å | |
| N13 | C12 | sing | 1.36Å | 1.37Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C2 | F1 | 105.7° | 109.5° |
| F4 | C2 | F3 | 105.1° | 109.5° |
| F4 | C2 | C5 | 112.4° | 109.5° |
| C7 | C6 | C5 | 121.9° | 120.5° |
| C6 | C7 | C8 | 118.1° | 119.7° |
| C7 | C6 | H1 | 119.1° | 119.8° |
| C6 | C7 | H2 | 121.0° | 120.2° |
| C6 | C5 | C2 | 118.5° | 119.6° |
| C6 | C5 | C15 | 119.6° | 120.7° |
| C5 | C6 | H1 | 119.0° | 119.7° |
| F1 | C2 | F3 | 106.7° | 109.4° |
| F1 | C2 | C5 | 112.3° | 109.4° |
| F3 | C2 | C5 | 113.9° | 109.4° |
| C2 | C5 | C15 | 121.9° | 119.7° |
| C7 | C8 | C9 | 118.8° | 121.5° |
| C7 | C8 | C14 | 121.4° | 120.1° |
| C8 | C7 | H2 | 121.0° | 120.2° |
| C5 | C15 | C14 | 119.6° | 119.7° |
| C5 | C15 | H6 | 120.2° | 120.2° |
| O10 | C9 | C8 | 119.0° | 121.1° |
| O10 | C9 | C11 | 124.0° | 121.1° |
| C9 | C8 | C14 | 119.8° | 118.5° |
| C8 | C9 | C11 | 117.0° | 117.8° |
| C8 | C14 | C15 | 119.4° | 119.3° |
| C8 | C14 | N13 | 119.0° | 119.5° |
| C15 | C14 | N13 | 121.6° | 121.2° |
| C14 | C15 | H6 | 120.2° | 120.1° |
| C9 | C11 | C12 | 118.2° | 120.1° |
| C9 | C11 | H3 | 120.9° | 120.0° |
| C14 | N13 | C12 | 121.5° | 121.6° |
| C14 | N13 | H5 | 119.2° | 119.2° |
| C11 | C12 | N13 | 124.5° | 122.5° |
| C12 | C11 | H3 | 120.9° | 119.9° |
| C11 | C12 | H4 | 117.7° | 118.8° |
| N13 | C12 | H4 | 117.8° | 118.7° |
| C12 | N13 | H5 | 119.2° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C2 | C5 | C6 | 16.3° | 30.3° |
| F4 | C2 | F1 | F3 | 111.5° | 120.0° |
| F4 | C2 | F1 | C5 | 122.9° | 120.0° |
| F4 | C2 | F3 | C5 | 123.5° | 120.1° |
| F4 | C2 | C5 | C15 | 163.7° | 150.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C15 | 0.1° | 0.3° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C6 | C7 | C8 | C14 | 0.2° | 0.0° |
| C6 | C5 | C2 | F1 | 102.8° | 89.8° |
| C6 | C5 | C2 | F3 | 135.7° | 150.3° |
| C6 | C5 | C2 | C15 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C15 | C14 | 0.1° | 0.5° |
| C5 | C6 | C7 | H2 | 179.8° | 180.0° |
| C6 | C5 | C15 | H6 | 179.9° | 179.7° |
| F1 | C2 | F3 | C5 | 124.6° | 119.9° |
| F1 | C2 | C5 | C15 | 77.2° | 90.0° |
| F3 | C2 | C5 | C15 | 44.3° | 29.9° |
| C2 | C5 | C15 | C14 | 179.9° | 179.7° |
| C2 | C5 | C6 | H1 | 0.1° | 0.0° |
| C2 | C5 | C15 | H6 | 0.1° | 0.0° |
| C7 | C8 | C9 | O10 | 0.5° | 0.0° |
| C7 | C8 | C9 | C14 | 179.3° | 180.0° |
| C7 | C8 | C14 | C15 | 0.1° | 0.2° |
| C7 | C8 | C9 | C11 | 179.2° | 180.0° |
| C7 | C8 | C14 | N13 | 179.9° | 180.0° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C5 | C15 | C14 | C8 | 0.1° | 0.5° |
| C5 | C15 | C14 | H6 | 180.0° | 179.8° |
| C5 | C15 | C14 | N13 | 179.9° | 179.7° |
| C15 | C5 | C6 | H1 | 179.9° | 179.8° |
| O10 | C9 | C8 | C11 | 179.7° | 180.0° |
| O10 | C9 | C8 | C14 | 179.8° | 179.9° |
| O10 | C9 | C11 | C12 | 179.4° | 180.0° |
| O10 | C9 | C11 | H3 | 0.6° | 0.1° |
| C9 | C8 | C14 | C15 | 179.4° | 179.8° |
| C9 | C8 | C14 | N13 | 0.6° | 0.0° |
| C8 | C9 | C11 | C12 | 0.9° | 0.0° |
| C9 | C8 | C7 | H2 | 0.5° | 0.0° |
| C8 | C9 | C11 | H3 | 179.1° | 179.9° |
| C8 | C14 | C15 | N13 | 180.0° | 179.8° |
| C14 | C8 | C9 | C11 | 0.1° | 0.0° |
| C8 | C14 | N13 | C12 | 0.5° | 0.0° |
| C14 | C8 | C7 | H2 | 179.8° | 180.0° |
| C8 | C14 | N13 | H5 | 179.5° | 180.0° |
| C8 | C14 | C15 | H6 | 179.9° | 179.8° |
| C15 | C14 | N13 | C12 | 179.5° | 179.8° |
| C15 | C14 | N13 | H5 | 0.5° | 0.2° |
| C9 | C11 | C12 | H3 | 180.0° | 179.9° |
| C9 | C11 | C12 | N13 | 1.1° | 0.1° |
| C9 | C11 | C12 | H4 | 178.9° | 180.0° |
| C14 | N13 | C12 | C11 | 0.4° | 0.1° |
| C14 | N13 | C12 | H5 | 180.0° | 180.0° |
| C14 | N13 | C12 | H4 | 179.5° | 180.0° |
| N13 | C14 | C15 | H6 | 0.1° | 0.1° |
| C11 | C12 | N13 | H4 | 180.0° | 179.9° |
| C11 | C12 | N13 | H5 | 179.6° | 179.9° |
| N13 | C12 | C11 | H3 | 178.9° | 180.0° |
| H1 | C6 | C7 | H2 | 0.1° | 0.0° |
| H3 | C11 | C12 | H4 | 1.1° | 0.1° |
| H4 | C12 | N13 | H5 | 0.4° | 0.0° |
