PWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C6 | sing | 1.40Å | 1.35Å | |
| F | C6 | sing | 1.40Å | 1.37Å | |
| C6 | C5 | sing | 1.51Å | 1.59Å | |
| C6 | F1 | sing | 1.40Å | 1.34Å | |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.42Å | 1.48Å | Aromatic |
| C2 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | N | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | C | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C | doub | 1.39Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.43Å | 1.42Å | |
| C | CL | sing | 1.74Å | 1.67Å | |
| C8 | N2 | trip | 1.14Å | 1.14Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C6 | F | 103.5° | 109.4° |
| F2 | C6 | C5 | 114.0° | 109.5° |
| F2 | C6 | F1 | 103.5° | 109.5° |
| F | C6 | C5 | 113.3° | 109.5° |
| F | C6 | F1 | 102.9° | 109.5° |
| C5 | C6 | F1 | 118.0° | 109.4° |
| C6 | C5 | C4 | 117.3° | 119.9° |
| C6 | C5 | C7 | 123.8° | 119.9° |
| N1 | C4 | C5 | 118.4° | 121.0° |
| C4 | N1 | C3 | 129.6° | 132.3° |
| C4 | N1 | C1 | 123.9° | 120.8° |
| N1 | C4 | H1 | 120.8° | 119.5° |
| C4 | C5 | C7 | 118.8° | 120.2° |
| C5 | C4 | H1 | 120.8° | 119.5° |
| N1 | C3 | C2 | 105.5° | 107.2° |
| C3 | N1 | C1 | 106.5° | 107.0° |
| N1 | C3 | H3 | 127.3° | 126.4° |
| C3 | C2 | N | 112.7° | 108.6° |
| C3 | C2 | H2 | 123.7° | 125.7° |
| C2 | C3 | H3 | 127.2° | 126.4° |
| N1 | C1 | N | 111.3° | 108.1° |
| N1 | C1 | C | 118.1° | 119.8° |
| C5 | C7 | C | 120.5° | 119.1° |
| C5 | C7 | C8 | 123.9° | 120.4° |
| C2 | N | C1 | 103.9° | 109.1° |
| N | C2 | H2 | 123.7° | 125.7° |
| N | C1 | C | 130.6° | 132.2° |
| C1 | C | C7 | 120.2° | 119.1° |
| C1 | C | CL | 116.7° | 120.5° |
| C | C7 | C8 | 115.6° | 120.4° |
| C7 | C | CL | 123.0° | 120.5° |
| C7 | C8 | N2 | 177.3° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C6 | F | C5 | 124.0° | 120.0° |
| F2 | C6 | F | F1 | 107.5° | 120.0° |
| F2 | C6 | C5 | F1 | 121.7° | 120.0° |
| F2 | C6 | C5 | C4 | 99.8° | 145.0° |
| F2 | C6 | C5 | C7 | 75.9° | 35.0° |
| F | C6 | C5 | F1 | 120.2° | 120.0° |
| F | C6 | C5 | C4 | 18.2° | 25.0° |
| F | C6 | C5 | C7 | 166.1° | 155.0° |
| C6 | C5 | C4 | N1 | 173.3° | 180.0° |
| C6 | C5 | C4 | C7 | 175.9° | 180.0° |
| C6 | C5 | C7 | C | 173.1° | 180.0° |
| C6 | C5 | C7 | C8 | 6.0° | 0.0° |
| C6 | C5 | C4 | H1 | 6.6° | 0.0° |
| F1 | C6 | C5 | C4 | 138.5° | 95.0° |
| F1 | C6 | C5 | C7 | 45.8° | 85.0° |
| N1 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | N1 | C3 | C1 | 179.0° | 179.6° |
| C4 | N1 | C3 | C2 | 179.8° | 179.7° |
| N1 | C4 | C5 | C7 | 2.6° | 0.0° |
| C4 | N1 | C1 | N | 179.3° | 179.9° |
| C4 | N1 | C1 | C | 2.5° | 0.1° |
| C4 | N1 | C3 | H3 | 0.2° | 0.4° |
| C5 | C4 | N1 | C3 | 179.0° | 179.7° |
| C5 | C4 | N1 | C1 | 0.1° | 0.0° |
| C4 | C5 | C7 | C | 2.6° | 0.0° |
| C4 | C5 | C7 | C8 | 178.3° | 180.0° |
| N1 | C3 | C2 | H3 | 180.0° | 179.9° |
| N1 | C3 | C2 | N | 0.2° | 0.2° |
| C3 | N1 | C1 | N | 1.7° | 0.2° |
| C3 | N1 | C1 | C | 176.6° | 179.7° |
| C3 | N1 | C4 | H1 | 1.1° | 0.3° |
| N1 | C3 | C2 | H2 | 179.8° | 179.8° |
| C2 | C3 | N1 | C1 | 0.8° | 0.0° |
| C3 | C2 | N | H2 | 180.0° | 179.6° |
| C3 | C2 | N | C1 | 1.2° | 0.3° |
| N1 | C1 | N | C2 | 1.8° | 0.4° |
| N1 | C1 | N | C | 178.0° | 180.0° |
| N1 | C1 | C | C7 | 2.5° | 0.0° |
| N1 | C1 | C | CL | 176.9° | 180.0° |
| C1 | N1 | C4 | H1 | 179.9° | 180.0° |
| C1 | N1 | C3 | H3 | 179.2° | 180.0° |
| C5 | C7 | C | C1 | 0.1° | 0.0° |
| C5 | C7 | C | C8 | 179.2° | 180.0° |
| C5 | C7 | C | CL | 179.3° | 180.0° |
| C5 | C7 | C8 | N2 | 14.6° | 78.4° |
| C7 | C5 | C4 | H1 | 177.4° | 180.0° |
| C2 | N | C1 | C | 176.2° | 179.6° |
| N | C2 | C3 | H3 | 179.7° | 179.7° |
| N | C1 | C | C7 | 179.6° | 179.9° |
| N | C1 | C | CL | 0.9° | 0.0° |
| C1 | N | C2 | H2 | 178.8° | 180.0° |
| C1 | C | C7 | CL | 179.4° | 180.0° |
| C1 | C | C7 | C8 | 179.1° | 180.0° |
| C | C7 | C8 | N2 | 164.5° | 101.5° |
| C8 | C7 | C | CL | 1.5° | 0.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
