LLU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| F1 | C8 | sing | 1.35Å | 1.35Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| C2 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O2 | doub | 1.21Å | 1.25Å | |
| C9 | O3 | sing | 1.34Å | 1.26Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 106.8° | 109.5° |
| C1 | C2 | C9 | 111.2° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 108.7° | 109.5° |
| F1 | C8 | C3 | 117.6° | 120.0° |
| F1 | C8 | C7 | 119.8° | 120.0° |
| C2 | O1 | C3 | 120.1° | 117.0° |
| O1 | C2 | C9 | 111.7° | 109.4° |
| O1 | C2 | H8 | 110.0° | 109.5° |
| O1 | C3 | C8 | 117.8° | 120.1° |
| O1 | C3 | C4 | 125.1° | 120.1° |
| C2 | C9 | O2 | 116.8° | 120.0° |
| C2 | C9 | O3 | 117.6° | 120.0° |
| C9 | C2 | H8 | 108.5° | 109.5° |
| C3 | C8 | C7 | 122.7° | 119.9° |
| C8 | C3 | C4 | 117.2° | 119.9° |
| C8 | C7 | C6 | 119.0° | 120.0° |
| C8 | C7 | H4 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | H3 | 120.0° | 119.9° |
| C6 | C7 | H4 | 120.5° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.8° | 120.0° |
| O2 | C9 | O3 | 125.6° | 120.0° |
| C9 | O3 | H9 | 109.5° | 117.0° |
| C6 | C5 | H2 | 119.8° | 119.9° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C9 | 121.7° | 120.0° |
| C1 | C2 | O1 | H8 | 117.8° | 120.0° |
| C1 | C2 | O1 | C3 | 171.1° | 84.9° |
| C1 | C2 | C9 | H8 | 119.5° | 120.0° |
| C1 | C2 | C9 | O2 | 95.6° | 115.0° |
| C1 | C2 | C9 | O3 | 86.0° | 65.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| F1 | C8 | C3 | O1 | 1.0° | 0.5° |
| F1 | C8 | C3 | C7 | 178.7° | 179.5° |
| F1 | C8 | C3 | C4 | 179.8° | 180.0° |
| F1 | C8 | C7 | C6 | 179.9° | 179.8° |
| F1 | C8 | C7 | H4 | 0.1° | 0.2° |
| O1 | C2 | C9 | H8 | 121.4° | 120.0° |
| C2 | O1 | C3 | C8 | 170.3° | 175.0° |
| C2 | O1 | C3 | C4 | 8.9° | 5.5° |
| O1 | C2 | C9 | O2 | 145.3° | 4.9° |
| O1 | C2 | C9 | O3 | 33.1° | 175.0° |
| O1 | C2 | C1 | H5 | 180.0° | 60.0° |
| O1 | C2 | C1 | H6 | 60.0° | 60.0° |
| O1 | C2 | C1 | H7 | 60.0° | 180.0° |
| C3 | O1 | C2 | C9 | 67.2° | 155.1° |
| O1 | C3 | C8 | C4 | 179.3° | 179.5° |
| O1 | C3 | C8 | C7 | 179.7° | 180.0° |
| O1 | C3 | C4 | C5 | 179.7° | 180.0° |
| O1 | C3 | C4 | H1 | 0.3° | 0.2° |
| C3 | O1 | C2 | H8 | 53.3° | 35.1° |
| C2 | C9 | O2 | O3 | 178.3° | 179.9° |
| C9 | C2 | C1 | H5 | 58.0° | 180.0° |
| C9 | C2 | C1 | H6 | 178.0° | 60.0° |
| C9 | C2 | C1 | H7 | 62.0° | 60.0° |
| C2 | C9 | O3 | H9 | 178.3° | 180.0° |
| C3 | C8 | C7 | C6 | 1.2° | 0.3° |
| C8 | C3 | C4 | C5 | 0.5° | 0.5° |
| C8 | C3 | C4 | H1 | 179.5° | 179.7° |
| C3 | C8 | C7 | H4 | 178.8° | 179.8° |
| C7 | C8 | C3 | C4 | 1.0° | 0.5° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C8 | C7 | C6 | H3 | 179.3° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.7° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| O2 | C9 | C2 | H8 | 23.9° | 124.9° |
| O2 | C9 | O3 | H9 | 0.0° | 0.1° |
| O3 | C9 | C2 | H8 | 154.5° | 55.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.2° | 180.0° |
| H1 | C4 | C5 | H2 | 0.2° | 0.1° |
| H2 | C5 | C6 | H3 | 0.3° | 0.1° |
| H3 | C6 | C7 | H4 | 0.7° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 61.4° | 60.0° |
| H6 | C1 | C2 | H8 | 58.6° | 180.0° |
| H7 | C1 | C2 | H8 | 178.6° | 60.0° |
