LKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | O2 | sing | 1.36Å | 1.36Å | |
| C2 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.3° | 119.9° |
| C1 | C2 | C14 | 120.5° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 121.3° | 120.1° |
| C3 | C2 | C14 | 118.2° | 120.1° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C3 | C4 | H5 | 119.8° | 120.0° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C4 | C5 | N1 | 120.4° | 120.1° |
| C4 | C5 | C13 | 118.9° | 119.9° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C5 | N1 | C6 | 125.9° | 120.0° |
| N1 | C5 | C13 | 120.8° | 120.0° |
| C5 | N1 | H6 | 117.1° | 120.0° |
| N1 | C6 | O1 | 122.9° | 120.0° |
| N1 | C6 | C7 | 117.2° | 120.0° |
| C6 | N1 | H6 | 117.1° | 120.0° |
| O1 | C6 | C7 | 119.8° | 120.0° |
| C6 | C7 | C8 | 121.4° | 120.2° |
| C6 | C7 | C12 | 118.6° | 120.1° |
| C7 | C8 | C9 | 119.8° | 119.9° |
| C8 | C7 | C12 | 120.0° | 119.8° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H7 | 120.1° | 120.0° |
| C8 | C9 | H8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 117.6° | 120.3° |
| C9 | C10 | H9 | 121.2° | 119.8° |
| C10 | C9 | H8 | 119.8° | 119.9° |
| C10 | C11 | F1 | 119.2° | 120.0° |
| C10 | C11 | C12 | 124.0° | 120.1° |
| C11 | C10 | H9 | 121.2° | 119.9° |
| F1 | C11 | C12 | 116.8° | 119.9° |
| C11 | C12 | C7 | 118.2° | 119.8° |
| C11 | C12 | H10 | 120.9° | 120.1° |
| C5 | C13 | C14 | 120.3° | 119.9° |
| C5 | C13 | H11 | 119.8° | 120.1° |
| C13 | C14 | O2 | 120.1° | 120.0° |
| C13 | C14 | C2 | 120.9° | 120.0° |
| C14 | C13 | H11 | 119.9° | 120.0° |
| O2 | C14 | C2 | 119.0° | 120.0° |
| C14 | O2 | H12 | 109.5° | 114.0° |
| C7 | C12 | H10 | 120.9° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C14 | 178.6° | 179.4° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C14 | C13 | 179.7° | 179.7° |
| C1 | C2 | C14 | O2 | 0.1° | 0.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.6° |
| C2 | C3 | C4 | H4 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C14 | C13 | 1.7° | 0.8° |
| C3 | C2 | C14 | O2 | 178.7° | 179.7° |
| C2 | C3 | C4 | H5 | 179.7° | 179.8° |
| C3 | C2 | C1 | H1 | 89.3° | 90.0° |
| C3 | C2 | C1 | H2 | 150.7° | 150.0° |
| C3 | C2 | C1 | H3 | 30.7° | 30.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | N1 | 179.6° | 179.8° |
| C3 | C4 | C5 | C13 | 0.7° | 0.3° |
| C4 | C3 | C2 | C14 | 1.5° | 0.6° |
| C4 | C5 | N1 | C13 | 179.7° | 179.9° |
| C4 | C5 | N1 | C6 | 138.2° | 146.7° |
| C4 | C5 | C13 | C14 | 0.4° | 0.0° |
| C4 | C5 | N1 | H6 | 41.8° | 33.5° |
| C4 | C5 | C13 | H11 | 179.5° | 180.0° |
| C5 | C4 | C3 | H4 | 179.7° | 179.4° |
| C5 | N1 | C6 | H6 | 180.0° | 179.8° |
| C5 | N1 | C6 | O1 | 12.7° | 5.4° |
| C5 | N1 | C6 | C7 | 163.8° | 174.6° |
| N1 | C5 | C13 | C14 | 179.9° | 180.0° |
| N1 | C5 | C4 | H5 | 0.4° | 0.0° |
| N1 | C5 | C13 | H11 | 0.2° | 0.0° |
| N1 | C6 | O1 | C7 | 176.4° | 180.0° |
| N1 | C6 | C7 | C8 | 176.7° | 180.0° |
| C6 | N1 | C5 | C13 | 42.1° | 33.3° |
| N1 | C6 | C7 | C12 | 2.1° | 0.3° |
| O1 | C6 | C7 | C8 | 0.1° | 0.0° |
| O1 | C6 | C7 | C12 | 178.7° | 179.7° |
| O1 | C6 | N1 | H6 | 167.3° | 174.8° |
| C6 | C7 | C8 | C12 | 178.8° | 179.7° |
| C6 | C7 | C8 | C9 | 178.6° | 179.9° |
| C6 | C7 | C12 | C11 | 178.2° | 180.0° |
| C7 | C6 | N1 | H6 | 16.3° | 5.1° |
| C6 | C7 | C8 | H7 | 1.4° | 0.0° |
| C6 | C7 | C12 | H10 | 1.8° | 0.1° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C7 | C12 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | H8 | 179.6° | 180.0° |
| C8 | C7 | C12 | H10 | 179.3° | 179.8° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.3° |
| C9 | C8 | C7 | C12 | 0.2° | 0.2° |
| C8 | C9 | C10 | H9 | 179.5° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | F1 | 179.4° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C9 | C8 | H7 | 179.6° | 180.0° |
| C10 | C11 | F1 | C12 | 179.5° | 179.9° |
| C10 | C11 | C12 | C7 | 0.5° | 0.1° |
| C11 | C10 | C9 | H8 | 179.5° | 179.8° |
| C10 | C11 | C12 | H10 | 179.5° | 180.0° |
| F1 | C11 | C12 | C7 | 180.0° | 180.0° |
| F1 | C11 | C10 | H9 | 0.6° | 0.0° |
| F1 | C11 | C12 | H10 | 0.0° | 0.1° |
| C11 | C12 | C7 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H9 | 179.9° | 179.9° |
| C5 | C13 | C14 | H11 | 180.0° | 180.0° |
| C5 | C13 | C14 | O2 | 179.6° | 180.0° |
| C5 | C13 | C14 | C2 | 0.7° | 0.5° |
| C13 | C5 | N1 | H6 | 137.9° | 146.4° |
| C13 | C5 | C4 | H5 | 179.3° | 179.9° |
| C13 | C14 | O2 | C2 | 179.6° | 179.5° |
| C13 | C14 | O2 | H12 | 180.0° | 90.0° |
| O2 | C14 | C13 | H11 | 0.3° | 0.0° |
| C2 | C14 | C13 | H11 | 179.3° | 179.5° |
| C14 | C2 | C1 | H1 | 89.3° | 89.5° |
| C14 | C2 | C1 | H2 | 30.7° | 30.6° |
| C14 | C2 | C1 | H3 | 150.7° | 150.5° |
| C14 | C2 | C3 | H4 | 178.5° | 180.0° |
| C2 | C14 | O2 | H12 | 0.4° | 89.5° |
| C12 | C7 | C8 | H7 | 179.7° | 179.7° |
| H5 | C4 | C3 | H4 | 0.3° | 0.4° |
| H7 | C8 | C9 | H8 | 0.4° | 0.1° |
| H9 | C10 | C9 | H8 | 0.5° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
