54Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.40Å | 1.32Å | |
| F2 | C5 | sing | 1.40Å | 1.32Å | |
| F1 | C5 | sing | 1.40Å | 1.31Å | |
| C5 | O | sing | 1.43Å | 1.33Å | |
| O | C4 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.73Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 1.01Å | 1.00Å | |
| N | H7 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | F2 | 107.4° | 109.5° |
| F | C5 | F1 | 107.2° | 109.5° |
| F | C5 | O | 111.7° | 109.5° |
| F2 | C5 | F1 | 107.4° | 109.5° |
| F2 | C5 | O | 111.4° | 109.5° |
| F1 | C5 | O | 111.5° | 109.5° |
| C5 | O | C4 | 117.3° | 117.0° |
| O | C4 | C3 | 124.6° | 120.1° |
| O | C4 | C6 | 116.6° | 120.0° |
| C4 | C3 | C2 | 119.8° | 120.0° |
| C3 | C4 | C6 | 118.9° | 119.9° |
| C4 | C3 | H2 | 120.1° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.1° |
| C3 | C2 | H1 | 119.3° | 119.9° |
| C2 | C3 | H2 | 120.1° | 120.1° |
| C4 | C6 | CL | 119.7° | 120.0° |
| C4 | C6 | C7 | 121.2° | 119.9° |
| C2 | C1 | C7 | 118.4° | 120.1° |
| C2 | C1 | C | 121.6° | 119.9° |
| C1 | C2 | H1 | 119.3° | 120.0° |
| CL | C6 | C7 | 119.2° | 120.0° |
| C6 | C7 | C1 | 120.3° | 120.1° |
| C6 | C7 | H3 | 119.9° | 120.0° |
| C7 | C1 | C | 119.9° | 120.0° |
| C1 | C7 | H3 | 119.8° | 120.0° |
| C1 | C | N | 115.6° | 109.5° |
| C1 | C | H4 | 107.9° | 109.4° |
| C1 | C | H5 | 107.9° | 109.5° |
| N | C | H4 | 107.9° | 109.5° |
| N | C | H5 | 107.9° | 109.5° |
| C | N | H6 | 109.5° | 111.0° |
| C | N | H7 | 109.5° | 111.0° |
| H4 | C | H5 | 109.4° | 109.5° |
| H6 | N | H7 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C5 | F2 | F1 | 115.1° | 120.0° |
| F | C5 | F2 | O | 122.6° | 120.0° |
| F | C5 | F1 | O | 122.5° | 120.0° |
| F | C5 | O | C4 | 49.9° | 60.0° |
| F2 | C5 | F1 | O | 122.3° | 120.0° |
| F2 | C5 | O | C4 | 70.2° | 60.0° |
| F1 | C5 | O | C4 | 169.8° | 180.0° |
| C5 | O | C4 | C3 | 85.1° | 0.0° |
| C5 | O | C4 | C6 | 94.6° | 180.0° |
| O | C4 | C3 | C6 | 179.7° | 179.9° |
| O | C4 | C3 | C2 | 179.5° | 179.9° |
| O | C4 | C6 | CL | 0.8° | 0.0° |
| O | C4 | C6 | C7 | 179.4° | 179.7° |
| O | C4 | C3 | H2 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | C4 | C6 | CL | 179.6° | 180.0° |
| C3 | C4 | C6 | C7 | 0.3° | 0.2° |
| C4 | C3 | C2 | H1 | 179.9° | 179.9° |
| C2 | C3 | C4 | C6 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | C7 | 0.3° | 0.2° |
| C3 | C2 | C1 | C | 179.3° | 179.7° |
| C4 | C6 | CL | C7 | 179.9° | 179.8° |
| C4 | C6 | C7 | C1 | 0.1° | 0.2° |
| C6 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C6 | C7 | H3 | 179.9° | 179.8° |
| C2 | C1 | C7 | C6 | 0.2° | 0.0° |
| C2 | C1 | C7 | C | 179.6° | 179.9° |
| C2 | C1 | C | N | 154.8° | 90.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.8° |
| C2 | C1 | C7 | H3 | 179.8° | 180.0° |
| C2 | C1 | C | H4 | 84.3° | 150.0° |
| C2 | C1 | C | H5 | 33.9° | 30.0° |
| CL | C6 | C7 | C1 | 179.7° | 180.0° |
| CL | C6 | C7 | H3 | 0.3° | 0.0° |
| C6 | C7 | C1 | H3 | 180.0° | 180.0° |
| C6 | C7 | C1 | C | 179.5° | 180.0° |
| C7 | C1 | C | N | 25.6° | 90.0° |
| C7 | C1 | C2 | H1 | 179.7° | 180.0° |
| C7 | C1 | C | H4 | 95.3° | 30.0° |
| C7 | C1 | C | H5 | 146.5° | 150.0° |
| C1 | C | N | H4 | 120.9° | 119.9° |
| C1 | C | N | H5 | 120.9° | 120.0° |
| C | C1 | C2 | H1 | 0.6° | 0.1° |
| C | C1 | C7 | H3 | 0.5° | 0.1° |
| C1 | C | H4 | H5 | 117.2° | 120.0° |
| C1 | C | N | H6 | 180.0° | 56.1° |
| C1 | C | N | H7 | 60.0° | 180.0° |
| N | C | H4 | H5 | 117.2° | 120.1° |
| C | N | H6 | H7 | 120.0° | 123.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.1° |
| H4 | C | N | H6 | 59.1° | 63.9° |
| H4 | C | N | H7 | 179.1° | 60.0° |
| H5 | C | N | H6 | 59.1° | 176.0° |
| H5 | C | N | H7 | 60.9° | 60.1° |
