Q1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C | sing | 1.40Å | 1.32Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | N | sing | 1.34Å | 1.36Å | |
| F | C | sing | 1.40Å | 1.35Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C | F2 | sing | 1.40Å | 1.31Å | |
| C | O | sing | 1.43Å | 1.34Å | |
| N | C4 | sing | 1.40Å | 1.40Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C | F | 106.5° | 109.5° |
| F1 | C | F2 | 108.7° | 109.4° |
| F1 | C | O | 108.6° | 109.5° |
| C5 | C6 | C7 | 103.2° | 104.1° |
| C6 | C5 | O1 | 126.8° | 126.4° |
| C6 | C5 | N | 107.7° | 107.2° |
| C5 | C6 | H3 | 111.0° | 110.5° |
| C5 | C6 | H4 | 111.0° | 110.5° |
| C6 | C7 | C8 | 132.1° | 132.8° |
| C6 | C7 | C4 | 108.1° | 106.4° |
| C7 | C6 | H3 | 111.0° | 110.5° |
| C7 | C6 | H4 | 111.0° | 110.5° |
| O1 | C5 | N | 125.5° | 126.4° |
| C5 | N | C4 | 111.7° | 112.2° |
| C5 | N | H6 | 124.1° | 123.9° |
| F | C | F2 | 105.4° | 109.4° |
| F | C | O | 120.9° | 109.5° |
| C8 | C7 | C4 | 119.8° | 120.9° |
| C7 | C8 | C1 | 119.1° | 119.8° |
| C7 | C8 | H5 | 120.5° | 120.1° |
| C7 | C4 | N | 109.2° | 110.2° |
| C7 | C4 | C3 | 121.3° | 119.1° |
| C8 | C1 | O | 119.5° | 120.1° |
| C8 | C1 | C2 | 121.0° | 119.8° |
| C1 | C8 | H5 | 120.4° | 120.1° |
| F2 | C | O | 106.2° | 109.5° |
| C | O | C1 | 117.1° | 117.0° |
| N | C4 | C3 | 129.5° | 130.7° |
| C4 | N | H6 | 124.1° | 123.9° |
| C4 | C3 | C2 | 118.7° | 120.2° |
| C4 | C3 | H2 | 120.7° | 119.9° |
| O | C1 | C2 | 119.4° | 120.1° |
| C1 | C2 | C3 | 120.1° | 120.3° |
| C1 | C2 | H1 | 119.9° | 119.9° |
| C3 | C2 | H1 | 119.9° | 119.8° |
| C2 | C3 | H2 | 120.7° | 120.0° |
| H3 | C6 | H4 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C | F | F2 | 115.4° | 119.9° |
| F1 | C | F | O | 124.5° | 120.0° |
| F1 | C | F2 | O | 116.8° | 120.0° |
| F1 | C | O | C1 | 83.1° | 60.1° |
| C5 | C6 | C7 | H3 | 119.0° | 118.6° |
| C5 | C6 | C7 | H4 | 119.0° | 118.7° |
| C6 | C5 | O1 | N | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | C4 | 1.6° | 0.0° |
| C6 | C5 | N | C4 | 0.1° | 0.0° |
| C5 | C6 | H3 | H4 | 122.9° | 122.6° |
| C6 | C5 | N | H6 | 179.9° | 180.0° |
| C7 | C6 | C5 | O1 | 179.5° | 180.0° |
| C7 | C6 | C5 | N | 1.0° | 0.0° |
| C6 | C7 | C8 | C4 | 178.7° | 180.0° |
| C6 | C7 | C8 | C1 | 177.5° | 180.0° |
| C6 | C7 | C4 | N | 1.6° | 0.0° |
| C6 | C7 | C4 | C3 | 178.3° | 180.0° |
| C7 | C6 | H3 | H4 | 122.9° | 122.7° |
| C6 | C7 | C8 | H5 | 2.5° | 0.1° |
| O1 | C5 | N | C4 | 179.5° | 180.0° |
| O1 | C5 | C6 | H3 | 61.5° | 61.3° |
| O1 | C5 | C6 | H4 | 60.6° | 61.3° |
| O1 | C5 | N | H6 | 0.5° | 0.0° |
| C5 | N | C4 | C7 | 1.0° | 0.0° |
| C5 | N | C4 | H6 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 178.9° | 180.0° |
| N | C5 | C6 | H3 | 118.0° | 118.7° |
| N | C5 | C6 | H4 | 120.0° | 118.7° |
| F | C | F2 | O | 129.4° | 120.1° |
| F | C | O | C1 | 40.3° | 60.0° |
| C7 | C8 | C1 | H5 | 180.0° | 179.9° |
| C8 | C7 | C4 | N | 179.4° | 180.0° |
| C8 | C7 | C4 | C3 | 0.8° | 0.0° |
| C7 | C8 | C1 | O | 178.8° | 179.8° |
| C7 | C8 | C1 | C2 | 0.5° | 0.0° |
| C8 | C7 | C6 | H3 | 61.4° | 61.4° |
| C8 | C7 | C6 | H4 | 60.6° | 61.3° |
| C4 | C7 | C8 | C1 | 1.2° | 0.0° |
| C7 | C4 | N | C3 | 179.9° | 180.0° |
| C7 | C4 | C3 | C2 | 0.4° | 0.1° |
| C7 | C4 | C3 | H2 | 179.6° | 180.0° |
| C4 | C7 | C6 | H3 | 117.4° | 118.7° |
| C4 | C7 | C6 | H4 | 120.6° | 118.7° |
| C4 | C7 | C8 | H5 | 178.8° | 179.9° |
| C7 | C4 | N | H6 | 179.0° | 180.0° |
| C8 | C1 | O | C | 83.4° | 179.7° |
| C8 | C1 | O | C2 | 178.3° | 179.7° |
| C8 | C1 | C2 | C3 | 0.7° | 0.0° |
| C8 | C1 | C2 | H1 | 179.4° | 180.0° |
| F2 | C | O | C1 | 160.0° | 180.0° |
| C | O | C1 | C2 | 95.0° | 0.0° |
| N | C4 | C3 | C2 | 179.4° | 180.0° |
| N | C4 | C3 | H2 | 0.6° | 0.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C3 | C4 | N | H6 | 1.1° | 0.0° |
| O | C1 | C2 | C3 | 177.6° | 179.7° |
| O | C1 | C2 | H1 | 2.3° | 0.3° |
| O | C1 | C8 | H5 | 1.2° | 0.4° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C2 | C1 | C8 | H5 | 179.5° | 179.9° |
| H1 | C2 | C3 | H2 | 1.1° | 0.0° |
