ANI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.40Å | 1.35Å | |
| N | HN1 | sing | 0.97Å | 1.00Å | |
| N | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.58Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | F1 | sing | 1.40Å | 1.38Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | HN1 | 109.5° | 120.0° |
| C1 | N | HN2 | 109.5° | 120.0° |
| N | C1 | C2 | 117.1° | 120.1° |
| N | C1 | C6 | 123.5° | 120.1° |
| HN1 | N | HN2 | 109.5° | 120.0° |
| C2 | C1 | C6 | 119.4° | 119.9° |
| C1 | C2 | C3 | 120.7° | 119.9° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C6 | C5 | 120.2° | 119.9° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.2° |
| C3 | C4 | C7 | 120.4° | 119.9° |
| C5 | C4 | C7 | 120.6° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C7 | F1 | 119.4° | 109.5° |
| C4 | C7 | F2 | 108.5° | 109.5° |
| C4 | C7 | F3 | 110.9° | 109.5° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| F1 | C7 | F2 | 105.1° | 109.5° |
| F1 | C7 | F3 | 106.8° | 109.5° |
| F2 | C7 | F3 | 105.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N | HN1 | HN2 | 120.0° | 179.7° |
| N | C1 | C2 | C6 | 178.1° | 179.7° |
| N | C1 | C2 | C3 | 177.6° | 180.0° |
| N | C1 | C2 | H2 | 2.5° | 0.1° |
| N | C1 | C6 | C5 | 177.4° | 179.8° |
| N | C1 | C6 | H6 | 2.7° | 0.1° |
| HN1 | N | C1 | C2 | 180.0° | 0.0° |
| HN1 | N | C1 | C6 | 2.0° | 179.7° |
| HN2 | N | C1 | C2 | 60.0° | 179.8° |
| HN2 | N | C1 | C6 | 122.0° | 0.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.5° |
| C2 | C1 | C6 | H6 | 179.3° | 179.7° |
| C6 | C1 | C2 | C3 | 0.6° | 0.3° |
| C6 | C1 | C2 | H2 | 179.4° | 179.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | C7 | 176.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | C7 | 177.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C4 | C7 | F1 | 175.1° | 90.0° |
| C3 | C4 | C7 | F2 | 54.9° | 150.0° |
| C3 | C4 | C7 | F3 | 60.1° | 30.0° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C7 | 3.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C7 | F1 | 2.1° | 90.1° |
| C5 | C4 | C7 | F2 | 122.3° | 30.0° |
| C5 | C4 | C7 | F3 | 122.6° | 149.9° |
| C7 | C4 | C5 | C6 | 176.6° | 179.8° |
| C7 | C4 | C5 | H5 | 3.3° | 0.1° |
| C4 | C7 | F1 | F2 | 121.9° | 120.0° |
| C4 | C7 | F1 | F3 | 126.7° | 120.0° |
| C4 | C7 | F2 | F3 | 118.7° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| F1 | C7 | F2 | F3 | 112.6° | 120.0° |
