A2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N2 | sing | 1.35Å | 1.39Å | |
| C5 | N1 | sing | 1.38Å | 1.39Å | |
| N2 | C8 | doub | 1.30Å | 1.33Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.47Å | 1.49Å | |
| F1 | C9 | sing | 1.40Å | 1.33Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| F3 | C9 | sing | 1.40Å | 1.32Å | |
| C9 | F2 | sing | 1.40Å | 1.32Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.6° | 120.7° |
| C2 | C1 | C6 | 120.5° | 120.5° |
| C2 | C1 | H2 | 119.7° | 119.8° |
| C1 | C2 | H3 | 119.7° | 119.6° |
| C2 | C3 | C4 | 119.8° | 119.9° |
| C3 | C2 | H3 | 119.7° | 119.7° |
| C2 | C3 | H4 | 120.1° | 120.0° |
| C1 | C6 | C5 | 119.2° | 119.8° |
| C1 | C6 | H5 | 120.4° | 120.1° |
| C6 | C1 | H2 | 119.8° | 119.7° |
| C3 | C4 | C5 | 119.2° | 119.4° |
| C3 | C4 | N2 | 119.4° | 120.0° |
| C4 | C3 | H4 | 120.1° | 120.1° |
| C6 | C5 | C4 | 120.7° | 119.7° |
| C6 | C5 | N1 | 121.4° | 120.3° |
| C5 | C6 | H5 | 120.4° | 120.1° |
| C5 | C4 | N2 | 121.4° | 120.6° |
| C4 | C5 | N1 | 117.9° | 120.0° |
| C4 | N2 | C8 | 118.6° | 121.0° |
| C5 | N1 | C7 | 124.1° | 118.9° |
| C5 | N1 | H1 | 117.9° | 120.5° |
| N2 | C8 | C9 | 117.1° | 119.9° |
| N2 | C8 | C7 | 123.5° | 120.3° |
| C9 | C8 | C7 | 119.2° | 119.9° |
| C8 | C9 | F1 | 112.5° | 109.5° |
| C8 | C9 | F3 | 111.8° | 109.5° |
| C8 | C9 | F2 | 112.6° | 109.5° |
| C8 | C7 | N1 | 114.5° | 119.2° |
| C8 | C7 | O1 | 124.0° | 120.4° |
| F1 | C9 | F3 | 107.4° | 109.5° |
| F1 | C9 | F2 | 105.4° | 109.5° |
| N1 | C7 | O1 | 121.4° | 120.4° |
| C7 | N1 | H1 | 118.0° | 120.6° |
| F3 | C9 | F2 | 106.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H3 | 180.0° | 179.3° |
| C2 | C1 | C6 | H2 | 180.0° | 179.5° |
| C1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.7° | 0.4° |
| C2 | C1 | C6 | H5 | 179.3° | 179.5° |
| C1 | C2 | C3 | H4 | 179.7° | 179.5° |
| C3 | C2 | C1 | C6 | 1.1° | 0.7° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 2.1° | 0.0° |
| C2 | C3 | C4 | N2 | 179.2° | 179.7° |
| C3 | C2 | C1 | H2 | 178.9° | 179.7° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 1.1° | 0.1° |
| C1 | C6 | C5 | N1 | 175.8° | 180.0° |
| C6 | C1 | C2 | H3 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 2.5° | 0.3° |
| C3 | C4 | C5 | N2 | 177.0° | 179.7° |
| C3 | C4 | C5 | N1 | 174.5° | 179.8° |
| C3 | C4 | N2 | C8 | 173.7° | 179.8° |
| C4 | C3 | C2 | H3 | 179.7° | 179.8° |
| C6 | C5 | C4 | N1 | 177.0° | 179.9° |
| C6 | C5 | C4 | N2 | 179.6° | 180.0° |
| C6 | C5 | N1 | C7 | 177.0° | 180.0° |
| C5 | C6 | C1 | H2 | 179.3° | 180.0° |
| C6 | C5 | N1 | H1 | 3.0° | 0.1° |
| C5 | C4 | N2 | C8 | 3.3° | 0.1° |
| C4 | C5 | N1 | C7 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 178.9° | 180.0° |
| C5 | C4 | C3 | H4 | 177.9° | 180.0° |
| C4 | C5 | N1 | H1 | 180.0° | 180.0° |
| N2 | C4 | C5 | N1 | 2.6° | 0.1° |
| C4 | N2 | C8 | C9 | 173.5° | 180.0° |
| C4 | N2 | C8 | C7 | 1.6° | 0.1° |
| N2 | C4 | C3 | H4 | 0.8° | 0.3° |
| C5 | N1 | C7 | C8 | 1.6° | 0.1° |
| C5 | N1 | C7 | H1 | 180.0° | 179.9° |
| C5 | N1 | C7 | O1 | 175.4° | 179.9° |
| N1 | C5 | C6 | H5 | 4.2° | 0.1° |
| N2 | C8 | C9 | C7 | 175.3° | 179.9° |
| N2 | C8 | C9 | F1 | 15.6° | 120.0° |
| N2 | C8 | C7 | N1 | 0.8° | 0.1° |
| N2 | C8 | C9 | F3 | 105.2° | 120.0° |
| N2 | C8 | C9 | F2 | 134.6° | 0.0° |
| N2 | C8 | C7 | O1 | 176.1° | 179.9° |
| C8 | C9 | F1 | F3 | 123.4° | 120.0° |
| C8 | C9 | F1 | F2 | 123.1° | 120.0° |
| C9 | C8 | C7 | N1 | 175.8° | 180.0° |
| C8 | C9 | F3 | F2 | 123.6° | 120.0° |
| C9 | C8 | C7 | O1 | 1.1° | 0.0° |
| C7 | C8 | C9 | F1 | 169.0° | 59.9° |
| C8 | C7 | N1 | O1 | 177.0° | 180.0° |
| C7 | C8 | C9 | F3 | 70.1° | 60.1° |
| C7 | C8 | C9 | F2 | 50.1° | 179.9° |
| C8 | C7 | N1 | H1 | 178.5° | 180.0° |
| F1 | C9 | F3 | F2 | 112.6° | 120.0° |
| O1 | C7 | N1 | H1 | 4.6° | 0.0° |
| H5 | C6 | C1 | H2 | 0.7° | 0.0° |
| H2 | C1 | C2 | H3 | 1.1° | 0.5° |
| H3 | C2 | C3 | H4 | 0.3° | 0.2° |
