PWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C7 | sing | 1.40Å | 1.32Å | |
| C4 | C3 | doub | 1.35Å | 1.37Å | Aromatic |
| C4 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | F3 | sing | 1.40Å | 1.32Å | |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| N | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C5 | sing | 1.37Å | 1.43Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.54Å | |
| N2 | N1 | sing | 1.29Å | 1.32Å | Aromatic |
| F1 | C | sing | 1.40Å | 1.33Å | |
| C | F | sing | 1.40Å | 1.33Å | |
| C | F4 | sing | 1.40Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C7 | F3 | 100.9° | 109.5° |
| F2 | C7 | C6 | 109.0° | 109.5° |
| F2 | C7 | H2 | 113.0° | 109.5° |
| C3 | C4 | N | 118.0° | 120.5° |
| C4 | C3 | C2 | 121.5° | 120.3° |
| C3 | C4 | H1 | 121.0° | 119.7° |
| C4 | C3 | H4 | 119.2° | 119.8° |
| C4 | N | C6 | 133.2° | 133.6° |
| C4 | N | C5 | 121.9° | 120.5° |
| N | C4 | H1 | 121.0° | 119.8° |
| C3 | C2 | C1 | 120.8° | 119.8° |
| C3 | C2 | H3 | 119.6° | 120.1° |
| C2 | C3 | H4 | 119.2° | 119.9° |
| F3 | C7 | C6 | 110.4° | 109.4° |
| F3 | C7 | H2 | 112.8° | 109.5° |
| C7 | C6 | N | 127.2° | 126.3° |
| C7 | C6 | N2 | 123.5° | 126.3° |
| C6 | C7 | H2 | 110.3° | 109.5° |
| C6 | N | C5 | 104.8° | 105.9° |
| N | C6 | N2 | 109.3° | 107.5° |
| N | C5 | C1 | 119.2° | 119.7° |
| N | C5 | N1 | 107.8° | 106.8° |
| C6 | N2 | N1 | 109.7° | 110.3° |
| C2 | C1 | C5 | 118.6° | 119.2° |
| C2 | C1 | C | 123.2° | 120.3° |
| C1 | C2 | H3 | 119.6° | 120.2° |
| C1 | C5 | N1 | 133.0° | 133.5° |
| C5 | C1 | C | 118.2° | 120.4° |
| C5 | N1 | N2 | 108.3° | 109.5° |
| C1 | C | F1 | 116.5° | 109.4° |
| C1 | C | F | 111.5° | 109.5° |
| C1 | C | F4 | 115.2° | 109.4° |
| F1 | C | F | 103.7° | 109.5° |
| F1 | C | F4 | 102.1° | 109.5° |
| F | C | F4 | 106.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C7 | F3 | C6 | 115.2° | 120.0° |
| F2 | C7 | F3 | H2 | 120.8° | 120.0° |
| F2 | C7 | C6 | H2 | 124.6° | 120.1° |
| F2 | C7 | C6 | N | 52.9° | 30.1° |
| F2 | C7 | C6 | N2 | 127.0° | 150.0° |
| C3 | C4 | N | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | N | C6 | 179.9° | 180.0° |
| C3 | C4 | N | C5 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H3 | 179.7° | 180.0° |
| N | C4 | C3 | C2 | 0.0° | 0.1° |
| C4 | N | C6 | C7 | 0.4° | 0.1° |
| C4 | N | C6 | C5 | 179.7° | 180.0° |
| C4 | N | C6 | N2 | 179.5° | 180.0° |
| C4 | N | C5 | C1 | 0.4° | 0.0° |
| C4 | N | C5 | N1 | 179.6° | 180.0° |
| N | C4 | C3 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C5 | 0.3° | 0.0° |
| C3 | C2 | C1 | C | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| F3 | C7 | C6 | H2 | 125.4° | 120.0° |
| F3 | C7 | C6 | N | 57.2° | 150.0° |
| F3 | C7 | C6 | N2 | 123.0° | 30.1° |
| C7 | C6 | N | N2 | 179.9° | 179.9° |
| C7 | C6 | N | C5 | 179.9° | 179.9° |
| C7 | C6 | N2 | N1 | 179.9° | 179.9° |
| C6 | N | C5 | C1 | 179.8° | 180.0° |
| C6 | N | C5 | N1 | 0.2° | 0.0° |
| N | C6 | N2 | N1 | 0.2° | 0.0° |
| C6 | N | C4 | H1 | 0.1° | 0.0° |
| N | C6 | C7 | H2 | 177.4° | 90.0° |
| C5 | N | C6 | N2 | 0.2° | 0.0° |
| N | C5 | C1 | C2 | 0.1° | 0.0° |
| N | C5 | C1 | N1 | 180.0° | 179.9° |
| N | C5 | C1 | C | 179.8° | 180.0° |
| N | C5 | N1 | N2 | 0.1° | 0.0° |
| C5 | N | C4 | H1 | 179.6° | 180.0° |
| C6 | N2 | N1 | C5 | 0.1° | 0.0° |
| N2 | C6 | C7 | H2 | 2.4° | 89.9° |
| C2 | C1 | C5 | C | 179.8° | 180.0° |
| C2 | C1 | C5 | N1 | 179.9° | 180.0° |
| C2 | C1 | C | F1 | 109.7° | 120.0° |
| C2 | C1 | C | F | 9.0° | 0.1° |
| C2 | C1 | C | F4 | 130.7° | 120.0° |
| C1 | C2 | C3 | H4 | 179.7° | 180.0° |
| C1 | C5 | N1 | N2 | 179.9° | 179.9° |
| C5 | C1 | C | F1 | 70.5° | 60.0° |
| C5 | C1 | C | F | 170.8° | 179.9° |
| C5 | C1 | C | F4 | 49.1° | 60.0° |
| C5 | C1 | C2 | H3 | 179.7° | 179.9° |
| N1 | C5 | C1 | C | 0.2° | 0.0° |
| C1 | C | F1 | F | 122.9° | 120.0° |
| C1 | C | F1 | F4 | 126.4° | 119.9° |
| C1 | C | F | F4 | 126.6° | 120.0° |
| C | C1 | C2 | H3 | 0.1° | 0.1° |
| F1 | C | F | F4 | 107.3° | 120.0° |
| H1 | C4 | C3 | H4 | 0.0° | 0.1° |
| H3 | C2 | C3 | H4 | 0.3° | 0.1° |
