VBT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C5 | sing | 1.74Å | 1.74Å | |
| F1 | C4 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | O2 | doub | 1.21Å | 1.24Å | |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C5 | C4 | 120.8° | 119.5° |
| CL2 | C5 | N1 | 117.1° | 119.5° |
| F1 | C4 | C5 | 120.7° | 120.4° |
| F1 | C4 | C3 | 119.8° | 120.4° |
| C4 | C5 | N1 | 122.2° | 121.1° |
| C5 | C4 | C3 | 119.4° | 119.3° |
| C5 | N1 | C6 | 118.5° | 121.9° |
| C4 | C3 | C2 | 119.0° | 118.3° |
| C4 | C3 | H1 | 120.5° | 120.8° |
| N1 | C6 | C2 | 123.9° | 120.6° |
| N1 | C6 | CL1 | 115.0° | 119.7° |
| C3 | C2 | C6 | 117.0° | 118.9° |
| C3 | C2 | C1 | 120.5° | 120.5° |
| C2 | C3 | H1 | 120.5° | 120.9° |
| C2 | C6 | CL1 | 121.1° | 119.7° |
| C6 | C2 | C1 | 122.6° | 120.6° |
| C2 | C1 | O2 | 117.6° | 120.0° |
| C2 | C1 | O1 | 118.0° | 120.0° |
| O2 | C1 | O1 | 124.3° | 120.0° |
| C1 | O1 | H2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C5 | C4 | F1 | 0.0° | 0.1° |
| CL2 | C5 | C4 | N1 | 179.9° | 180.0° |
| CL2 | C5 | C4 | C3 | 179.6° | 180.0° |
| CL2 | C5 | N1 | C6 | 179.9° | 179.7° |
| F1 | C4 | C5 | C3 | 179.6° | 179.9° |
| F1 | C4 | C5 | N1 | 179.9° | 179.9° |
| F1 | C4 | C3 | C2 | 179.2° | 180.0° |
| F1 | C4 | C3 | H1 | 0.7° | 0.0° |
| C4 | C5 | N1 | C6 | 0.0° | 0.3° |
| C5 | C4 | C3 | C2 | 1.1° | 0.1° |
| C5 | C4 | C3 | H1 | 178.9° | 179.9° |
| N1 | C5 | C4 | C3 | 0.3° | 0.0° |
| C5 | N1 | C6 | C2 | 0.5° | 0.6° |
| C5 | N1 | C6 | CL1 | 180.0° | 179.7° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C6 | 1.6° | 0.2° |
| C4 | C3 | C2 | C1 | 179.7° | 180.0° |
| N1 | C6 | C2 | C3 | 1.3° | 0.5° |
| N1 | C6 | C2 | CL1 | 179.5° | 179.7° |
| N1 | C6 | C2 | C1 | 179.3° | 179.7° |
| C3 | C2 | C6 | C1 | 178.1° | 179.8° |
| C3 | C2 | C6 | CL1 | 179.2° | 179.7° |
| C3 | C2 | C1 | O2 | 32.4° | 180.0° |
| C3 | C2 | C1 | O1 | 148.9° | 0.2° |
| C6 | C2 | C1 | O2 | 145.6° | 0.2° |
| C6 | C2 | C1 | O1 | 33.1° | 180.0° |
| C6 | C2 | C3 | H1 | 178.5° | 179.8° |
| CL1 | C6 | C2 | C1 | 1.2° | 0.0° |
| C2 | C1 | O2 | O1 | 178.6° | 179.8° |
| C1 | C2 | C3 | H1 | 0.4° | 0.0° |
| C2 | C1 | O1 | H2 | 178.5° | 179.7° |
| O2 | C1 | O1 | H2 | 0.0° | 0.1° |
