QFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N | doub | 1.22Å | 1.23Å | |
| N | O2 | doub | 1.22Å | 1.22Å | |
| N | C2 | sing | 1.48Å | 1.46Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.36Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | N | O2 | 123.6° | 119.9° |
| O1 | N | C2 | 118.2° | 120.1° |
| O2 | N | C2 | 118.2° | 120.0° |
| N | C2 | C1 | 118.4° | 120.0° |
| N | C2 | C3 | 118.6° | 119.9° |
| C2 | C1 | C | 118.9° | 120.0° |
| C1 | C2 | C3 | 123.0° | 120.1° |
| C2 | C1 | H2 | 120.6° | 120.0° |
| C1 | C | O | 119.1° | 120.0° |
| C1 | C | C5 | 117.7° | 119.9° |
| C | C1 | H2 | 120.6° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.1° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| O | C | C5 | 123.2° | 120.1° |
| C | O | H1 | 109.5° | 114.0° |
| C | C5 | C4 | 122.9° | 119.9° |
| C | C5 | F | 118.8° | 120.1° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C4 | C3 | H3 | 120.6° | 119.9° |
| C3 | C4 | H4 | 120.6° | 120.0° |
| C4 | C5 | F | 118.3° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N | O2 | C2 | 179.1° | 179.8° |
| O1 | N | C2 | C1 | 1.5° | 179.7° |
| O1 | N | C2 | C3 | 178.3° | 0.2° |
| O2 | N | C2 | C1 | 177.7° | 0.1° |
| O2 | N | C2 | C3 | 2.6° | 180.0° |
| N | C2 | C1 | C3 | 179.8° | 179.9° |
| N | C2 | C1 | C | 179.8° | 180.0° |
| N | C2 | C3 | C4 | 179.6° | 179.9° |
| N | C2 | C1 | H2 | 0.2° | 0.0° |
| N | C2 | C3 | H3 | 0.4° | 0.1° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | O | 178.9° | 179.7° |
| C2 | C1 | C | C5 | 0.3° | 0.1° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.1° |
| C1 | C | O | C5 | 179.1° | 179.8° |
| C1 | C | C5 | C4 | 0.3° | 0.1° |
| C1 | C | C5 | F | 177.0° | 179.7° |
| C1 | C | O | H1 | 180.0° | 89.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | H2 | 179.6° | 179.9° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| O | C | C5 | C4 | 179.5° | 179.7° |
| O | C | C5 | F | 2.1° | 0.1° |
| O | C | C1 | H2 | 1.1° | 0.3° |
| C | C5 | C4 | C3 | 0.9° | 0.0° |
| C | C5 | C4 | F | 177.4° | 179.7° |
| C5 | C | O | H1 | 0.9° | 90.0° |
| C5 | C | C1 | H2 | 179.7° | 179.9° |
| C | C5 | C4 | H4 | 179.1° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | F | 176.5° | 179.7° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| F | C5 | C4 | H4 | 3.5° | 0.3° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
