LKL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.43Å | 1.42Å | |
| N1 | C4 | sing | 1.39Å | 1.36Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | F1 | sing | 1.35Å | 1.35Å | |
| C4 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C6 | CL1 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.2° | 111.0° |
| C1 | N1 | C4 | 121.0° | 111.0° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C2 | C3 | 114.6° | 109.5° |
| C2 | N1 | C4 | 122.5° | 111.0° |
| N1 | C2 | H5 | 108.2° | 109.5° |
| N1 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | O1 | 110.7° | 109.4° |
| C3 | C2 | H5 | 108.1° | 109.5° |
| C3 | C2 | H4 | 108.2° | 109.5° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H7 | 109.2° | 109.5° |
| O1 | C3 | H6 | 109.2° | 109.5° |
| O1 | C3 | H7 | 109.2° | 109.4° |
| C3 | O1 | H8 | 109.5° | 114.0° |
| N1 | C4 | N2 | 116.1° | 119.7° |
| N1 | C4 | C8 | 123.9° | 119.7° |
| C4 | N2 | C5 | 118.9° | 121.7° |
| N2 | C4 | C8 | 120.0° | 120.6° |
| N2 | C5 | C6 | 122.8° | 120.9° |
| N2 | C5 | H9 | 118.6° | 119.6° |
| C5 | C6 | C7 | 120.1° | 119.4° |
| C6 | C5 | H9 | 118.6° | 119.6° |
| C5 | C6 | CL1 | 120.4° | 120.3° |
| C6 | C7 | C8 | 118.4° | 118.4° |
| C6 | C7 | H10 | 120.8° | 120.8° |
| C7 | C6 | CL1 | 119.5° | 120.3° |
| C7 | C8 | F1 | 119.0° | 120.4° |
| C7 | C8 | C4 | 119.9° | 119.0° |
| C8 | C7 | H10 | 120.8° | 120.7° |
| F1 | C8 | C4 | 121.1° | 120.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C4 | 173.5° | 123.9° |
| C1 | N1 | C2 | C3 | 55.7° | 160.1° |
| C1 | N1 | C4 | N2 | 5.8° | 124.0° |
| C1 | N1 | C4 | C8 | 177.0° | 56.3° |
| N1 | C1 | H2 | H1 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.1° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H5 | 65.0° | 40.1° |
| C1 | N1 | C2 | H4 | 176.5° | 79.8° |
| N1 | C2 | C3 | H5 | 120.8° | 120.0° |
| N1 | C2 | C3 | H4 | 120.8° | 120.0° |
| N1 | C2 | C3 | O1 | 164.3° | 64.0° |
| C2 | N1 | C4 | N2 | 167.5° | 0.0° |
| C2 | N1 | C4 | C8 | 9.8° | 179.7° |
| C2 | N1 | C1 | H2 | 180.0° | 53.5° |
| C2 | N1 | C1 | H1 | 60.0° | 173.5° |
| C2 | N1 | C1 | H3 | 60.0° | 66.5° |
| N1 | C2 | H5 | H4 | 117.7° | 120.0° |
| N1 | C2 | C3 | H6 | 75.5° | 176.0° |
| N1 | C2 | C3 | H7 | 44.1° | 56.0° |
| C2 | C3 | O1 | H6 | 120.2° | 120.0° |
| C2 | C3 | O1 | H7 | 120.2° | 120.0° |
| C3 | C2 | N1 | C4 | 130.8° | 75.9° |
| C3 | C2 | H5 | H4 | 117.6° | 120.0° |
| C2 | C3 | H6 | H7 | 119.4° | 120.0° |
| C2 | C3 | O1 | H8 | 180.0° | 180.0° |
| O1 | C3 | C2 | H5 | 43.5° | 56.0° |
| O1 | C3 | C2 | H4 | 74.9° | 176.0° |
| O1 | C3 | H6 | H7 | 119.5° | 120.0° |
| N1 | C4 | N2 | C8 | 177.4° | 179.7° |
| N1 | C4 | N2 | C5 | 178.0° | 180.0° |
| N1 | C4 | C8 | C7 | 178.0° | 180.0° |
| N1 | C4 | C8 | F1 | 2.5° | 0.0° |
| C4 | N1 | C1 | H2 | 6.4° | 177.5° |
| C4 | N1 | C1 | H1 | 113.6° | 62.5° |
| C4 | N1 | C1 | H3 | 126.4° | 57.5° |
| C4 | N1 | C2 | H5 | 108.5° | 164.1° |
| C4 | N1 | C2 | H4 | 10.0° | 44.1° |
| C4 | N2 | C5 | C6 | 0.1° | 0.1° |
| N2 | C4 | C8 | C7 | 0.8° | 0.3° |
| N2 | C4 | C8 | F1 | 179.6° | 179.8° |
| C4 | N2 | C5 | H9 | 179.9° | 179.8° |
| N2 | C5 | C6 | H9 | 180.0° | 179.8° |
| N2 | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | N2 | C4 | C8 | 0.7° | 0.3° |
| N2 | C5 | C6 | CL1 | 179.9° | 179.8° |
| C5 | C6 | C7 | CL1 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.2° |
| C5 | C6 | C7 | H10 | 179.8° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 179.8° |
| C6 | C7 | C8 | F1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H9 | 179.7° | 180.0° |
| C7 | C8 | F1 | C4 | 179.6° | 180.0° |
| C8 | C7 | C6 | CL1 | 180.0° | 179.8° |
| F1 | C8 | C7 | H10 | 0.1° | 0.2° |
| C4 | C8 | C7 | H10 | 179.6° | 179.8° |
| H9 | C5 | C6 | CL1 | 0.2° | 0.0° |
| H10 | C7 | C6 | CL1 | 0.0° | 0.1° |
| H2 | C1 | H1 | H3 | 120.0° | 119.9° |
| H5 | C2 | C3 | H6 | 163.7° | 64.0° |
| H5 | C2 | C3 | H7 | 76.7° | 176.0° |
| H4 | C2 | C3 | H6 | 45.3° | 56.0° |
| H4 | C2 | C3 | H7 | 164.9° | 64.0° |
| H6 | C3 | O1 | H8 | 59.8° | 60.0° |
| H7 | C3 | O1 | H8 | 59.8° | 60.0° |






