LQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.40Å | 1.34Å | |
| C1 | F2 | sing | 1.40Å | 1.34Å | |
| C1 | O1 | sing | 1.43Å | 1.35Å | |
| C3 | C4 | doub | 1.34Å | 1.37Å | |
| C3 | C2 | sing | 1.51Å | 1.39Å | |
| C4 | C5 | sing | 1.47Å | 1.42Å | |
| O1 | C2 | sing | 1.43Å | 1.37Å | |
| C2 | C6 | sing | 1.51Å | 1.39Å | |
| C5 | O2 | doub | 1.22Å | 1.27Å | |
| C5 | N1 | sing | 1.34Å | 1.37Å | |
| C6 | N1 | doub | 1.29Å | 1.36Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | F2 | 104.8° | 109.5° |
| F1 | C1 | O1 | 109.3° | 109.5° |
| F1 | C1 | H3 | 111.3° | 109.4° |
| F2 | C1 | O1 | 108.9° | 109.5° |
| F2 | C1 | H3 | 111.3° | 109.5° |
| C1 | O1 | C2 | 113.7° | 114.0° |
| O1 | C1 | H3 | 111.1° | 109.5° |
| C4 | C3 | C2 | 120.0° | 117.5° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H5 | 120.0° | 121.3° |
| C3 | C2 | O1 | 119.7° | 107.8° |
| C3 | C2 | C6 | 119.9° | 117.6° |
| C3 | C2 | H4 | 91.4° | 107.8° |
| C2 | C3 | H5 | 120.0° | 121.3° |
| C4 | C5 | O2 | 125.0° | 118.7° |
| C4 | C5 | N1 | 116.5° | 122.6° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| O1 | C2 | C6 | 120.3° | 107.8° |
| O1 | C2 | H4 | 91.5° | 107.6° |
| C2 | C6 | N1 | 118.7° | 119.5° |
| C2 | C6 | H2 | 120.7° | 120.2° |
| C6 | C2 | H4 | 91.4° | 107.8° |
| O2 | C5 | N1 | 118.5° | 118.7° |
| C5 | N1 | C6 | 124.0° | 122.8° |
| N1 | C6 | H2 | 120.6° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | F2 | O1 | 116.8° | 120.0° |
| F1 | C1 | F2 | H3 | 120.4° | 120.0° |
| F1 | C1 | O1 | H3 | 123.2° | 119.9° |
| F1 | C1 | O1 | C2 | 147.9° | 60.0° |
| F2 | C1 | O1 | H3 | 122.8° | 120.0° |
| F2 | C1 | O1 | C2 | 98.1° | 60.0° |
| C1 | O1 | C2 | C3 | 103.8° | 142.1° |
| C1 | O1 | C2 | C6 | 71.3° | 90.0° |
| C1 | O1 | C2 | H4 | 163.7° | 26.1° |
| C4 | C3 | C2 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 177.0° | 122.1° |
| C4 | C3 | C2 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | O2 | 178.7° | 180.0° |
| C3 | C4 | C5 | N1 | 1.1° | 0.0° |
| C4 | C3 | C2 | H4 | 90.5° | 122.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | O1 | C6 | 175.1° | 127.9° |
| C3 | C2 | O1 | H4 | 92.5° | 116.0° |
| C3 | C2 | C6 | H4 | 92.4° | 122.0° |
| C3 | C2 | C6 | N1 | 2.1° | 0.0° |
| C2 | C3 | C4 | H1 | 179.7° | 180.0° |
| C3 | C2 | C6 | H2 | 177.9° | 180.0° |
| C4 | C5 | O2 | N1 | 179.7° | 179.9° |
| C4 | C5 | N1 | C6 | 0.8° | 0.0° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| O1 | C2 | C6 | H4 | 92.5° | 115.9° |
| O1 | C2 | C6 | N1 | 177.2° | 122.0° |
| O1 | C2 | C6 | H2 | 2.8° | 58.0° |
| C2 | O1 | C1 | H3 | 24.7° | 180.0° |
| O1 | C2 | C3 | H5 | 3.0° | 58.0° |
| C2 | C6 | N1 | C5 | 0.7° | 0.0° |
| C2 | C6 | N1 | H2 | 180.0° | 180.0° |
| C6 | C2 | C3 | H5 | 178.2° | 180.0° |
| O2 | C5 | N1 | C6 | 178.9° | 180.0° |
| O2 | C5 | C4 | H1 | 1.3° | 0.0° |
| N1 | C5 | C4 | H1 | 178.9° | 180.0° |
| C5 | N1 | C6 | H2 | 179.2° | 180.0° |
| N1 | C6 | C2 | H4 | 90.3° | 122.0° |
| H1 | C4 | C3 | H5 | 0.2° | 0.0° |
| H2 | C6 | C2 | H4 | 89.7° | 58.0° |
| H4 | C2 | C3 | H5 | 89.5° | 57.9° |
