9TW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| F1 | C3 | sing | 1.35Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.36Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C6 | C1 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.70Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.7° | 120.1° |
| C4 | C5 | C6 | 120.6° | 119.9° |
| C5 | C4 | H2 | 120.7° | 119.9° |
| C4 | C5 | H3 | 119.7° | 120.1° |
| C4 | C3 | F1 | 119.7° | 119.9° |
| C4 | C3 | C2 | 121.3° | 120.3° |
| C3 | C4 | H2 | 120.7° | 120.0° |
| C5 | C6 | C7 | 124.6° | 120.1° |
| C5 | C6 | C1 | 119.1° | 119.8° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| F1 | C3 | C2 | 119.0° | 119.8° |
| C3 | C2 | C1 | 120.1° | 120.1° |
| C3 | C2 | CL1 | 120.1° | 120.0° |
| N1 | C7 | C6 | 117.5° | 120.0° |
| N1 | C7 | O1 | 122.8° | 120.0° |
| C7 | N1 | H4 | 120.0° | 120.0° |
| C7 | N1 | H5 | 120.0° | 120.1° |
| C7 | C6 | C1 | 116.3° | 120.1° |
| C6 | C7 | O1 | 119.6° | 120.0° |
| C6 | C1 | C2 | 120.1° | 119.9° |
| C6 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | CL1 | 119.8° | 119.9° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| H4 | N1 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 179.8° |
| C5 | C4 | C3 | F1 | 177.7° | 180.0° |
| C5 | C4 | C3 | C2 | 3.6° | 0.0° |
| C4 | C5 | C6 | C7 | 179.0° | 179.9° |
| C4 | C5 | C6 | C1 | 2.1° | 0.5° |
| C3 | C4 | C5 | C6 | 2.9° | 0.2° |
| C4 | C3 | F1 | C2 | 178.7° | 180.0° |
| C4 | C3 | C2 | C1 | 3.5° | 0.0° |
| C4 | C3 | C2 | CL1 | 177.7° | 180.0° |
| C3 | C4 | C5 | H3 | 177.1° | 180.0° |
| C5 | C6 | C7 | N1 | 15.2° | 180.0° |
| C5 | C6 | C7 | C1 | 179.0° | 179.6° |
| C5 | C6 | C7 | O1 | 165.4° | 0.1° |
| C5 | C6 | C1 | C2 | 1.8° | 0.5° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C6 | C5 | C4 | H2 | 177.1° | 180.0° |
| F1 | C3 | C2 | C1 | 177.9° | 180.0° |
| F1 | C3 | C2 | CL1 | 1.0° | 0.0° |
| F1 | C3 | C4 | H2 | 2.3° | 0.2° |
| C3 | C2 | C1 | C6 | 2.5° | 0.2° |
| C3 | C2 | C1 | CL1 | 178.9° | 180.0° |
| C3 | C2 | C1 | H1 | 177.5° | 180.0° |
| C2 | C3 | C4 | H2 | 176.4° | 179.7° |
| N1 | C7 | C6 | O1 | 179.4° | 179.9° |
| N1 | C7 | C6 | C1 | 165.8° | 0.4° |
| C7 | N1 | H4 | H5 | 180.0° | 179.9° |
| C7 | C6 | C1 | C2 | 179.1° | 180.0° |
| C7 | C6 | C1 | H1 | 0.8° | 0.2° |
| C7 | C6 | C5 | H3 | 1.0° | 0.2° |
| C6 | C7 | N1 | H4 | 179.4° | 0.1° |
| C6 | C7 | N1 | H5 | 0.6° | 180.0° |
| C1 | C6 | C7 | O1 | 13.5° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | CL1 | 178.6° | 179.8° |
| C1 | C6 | C5 | H3 | 177.9° | 179.8° |
| O1 | C7 | N1 | H4 | 0.0° | 180.0° |
| O1 | C7 | N1 | H5 | 180.0° | 0.1° |
| CL1 | C2 | C1 | H1 | 1.4° | 0.0° |
| H2 | C4 | C5 | H3 | 2.9° | 0.3° |
