LKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| N3 | C8 | sing | 1.35Å | 1.34Å | |
| N3 | N2 | sing | 1.40Å | 1.38Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N2 | C7 | doub | 1.29Å | 1.29Å | |
| N1 | C7 | sing | 1.37Å | 1.36Å | |
| N1 | N | sing | 1.40Å | 1.38Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C9 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | N3 | 130.0° | 126.3° |
| O1 | C8 | N1 | 126.7° | 126.3° |
| C8 | N3 | N2 | 112.7° | 107.3° |
| N3 | C8 | N1 | 103.3° | 107.4° |
| C8 | N3 | H1 | 123.6° | 126.4° |
| N3 | N2 | C7 | 104.3° | 108.1° |
| N2 | N3 | H1 | 123.6° | 126.3° |
| C8 | N1 | C7 | 108.3° | 108.3° |
| C8 | N1 | N | 125.0° | 125.9° |
| N2 | C7 | N1 | 111.4° | 108.8° |
| N2 | C7 | H4 | 124.3° | 125.6° |
| C7 | N1 | N | 126.7° | 125.8° |
| N1 | C7 | H4 | 124.3° | 125.6° |
| N1 | N | C6 | 119.9° | 120.0° |
| N1 | N | H5 | 120.1° | 120.0° |
| N | C6 | O | 123.7° | 120.0° |
| N | C6 | C5 | 114.9° | 120.0° |
| C6 | N | H5 | 120.1° | 120.0° |
| O | C6 | C5 | 121.4° | 120.0° |
| C6 | C5 | C4 | 112.1° | 109.5° |
| C6 | C5 | H2 | 108.8° | 109.5° |
| C6 | C5 | H3 | 108.8° | 109.5° |
| CL | C | C9 | 118.9° | 120.0° |
| CL | C | C1 | 119.3° | 120.0° |
| C | C9 | C4 | 119.6° | 119.9° |
| C9 | C | C1 | 121.8° | 120.0° |
| C | C9 | H6 | 120.2° | 120.0° |
| C9 | C4 | C5 | 120.0° | 120.0° |
| C9 | C4 | C3 | 118.8° | 120.0° |
| C4 | C9 | H6 | 120.2° | 120.1° |
| C | C1 | C2 | 118.6° | 120.0° |
| C | C1 | H9 | 120.7° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.0° |
| C4 | C5 | H2 | 108.8° | 109.4° |
| C4 | C5 | H3 | 108.8° | 109.5° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H8 | 119.9° | 120.0° |
| C2 | C1 | H9 | 120.7° | 120.0° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C3 | C2 | H8 | 119.9° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | N3 | N1 | 177.0° | 179.7° |
| O1 | C8 | N3 | N2 | 176.3° | 180.0° |
| O1 | C8 | N1 | C7 | 176.5° | 179.8° |
| O1 | C8 | N1 | N | 5.4° | 0.0° |
| O1 | C8 | N3 | H1 | 3.7° | 0.2° |
| C8 | N3 | N2 | H1 | 180.0° | 179.8° |
| C8 | N3 | N2 | C7 | 0.4° | 0.4° |
| N3 | C8 | N1 | C7 | 0.7° | 0.0° |
| N3 | C8 | N1 | N | 177.5° | 179.7° |
| N2 | N3 | C8 | N1 | 0.6° | 0.2° |
| N3 | N2 | C7 | N1 | 0.1° | 0.4° |
| N3 | N2 | C7 | H4 | 179.9° | 179.7° |
| C8 | N1 | C7 | N2 | 0.5° | 0.2° |
| C8 | N1 | C7 | N | 178.1° | 179.7° |
| C8 | N1 | N | C6 | 97.9° | 105.3° |
| N1 | C8 | N3 | H1 | 179.3° | 180.0° |
| C8 | N1 | C7 | H4 | 179.5° | 179.8° |
| C8 | N1 | N | H5 | 82.1° | 74.7° |
| N2 | C7 | N1 | H4 | 180.0° | 180.0° |
| N2 | C7 | N1 | N | 177.7° | 180.0° |
| C7 | N2 | N3 | H1 | 179.6° | 179.8° |
| C7 | N1 | N | C6 | 84.3° | 75.0° |
| C7 | N1 | N | H5 | 95.8° | 105.0° |
| N1 | N | C6 | H5 | 180.0° | 179.9° |
| N1 | N | C6 | O | 18.7° | 0.0° |
| N1 | N | C6 | C5 | 159.1° | 180.0° |
| N | N1 | C7 | H4 | 2.3° | 0.0° |
| N | C6 | O | C5 | 177.6° | 180.0° |
| N | C6 | C5 | C4 | 167.8° | 180.0° |
| N | C6 | C5 | H2 | 71.8° | 60.0° |
| N | C6 | C5 | H3 | 47.4° | 60.0° |
| O | C6 | C5 | C4 | 14.4° | 0.0° |
| O | C6 | C5 | H2 | 106.0° | 120.0° |
| O | C6 | C5 | H3 | 134.7° | 120.0° |
| O | C6 | N | H5 | 161.2° | 179.9° |
| C6 | C5 | C4 | C9 | 95.0° | 89.7° |
| C6 | C5 | C4 | H2 | 120.4° | 120.0° |
| C6 | C5 | C4 | H3 | 120.4° | 120.0° |
| C6 | C5 | C4 | C3 | 80.8° | 90.0° |
| C6 | C5 | H2 | H3 | 118.8° | 120.0° |
| C5 | C6 | N | H5 | 21.0° | 0.0° |
| CL | C | C9 | C1 | 179.3° | 180.0° |
| CL | C | C9 | C4 | 178.5° | 180.0° |
| CL | C | C1 | C2 | 179.5° | 179.7° |
| CL | C | C9 | H6 | 1.5° | 0.0° |
| CL | C | C1 | H9 | 0.4° | 0.0° |
| C | C9 | C4 | H6 | 180.0° | 180.0° |
| C | C9 | C4 | C5 | 173.3° | 179.7° |
| C | C9 | C4 | C3 | 2.6° | 0.0° |
| C9 | C | C1 | C2 | 1.2° | 0.3° |
| C9 | C | C1 | H9 | 178.9° | 180.0° |
| C4 | C9 | C | C1 | 0.8° | 0.0° |
| C9 | C4 | C5 | C3 | 175.9° | 179.7° |
| C9 | C4 | C3 | C2 | 2.5° | 0.3° |
| C9 | C4 | C5 | H2 | 144.6° | 30.3° |
| C9 | C4 | C5 | H3 | 25.4° | 150.2° |
| C9 | C4 | C3 | H7 | 177.5° | 179.8° |
| C | C1 | C2 | H9 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 1.4° | 0.6° |
| C1 | C | C9 | H6 | 179.2° | 180.0° |
| C | C1 | C2 | H8 | 178.6° | 179.9° |
| C5 | C4 | C3 | C2 | 173.4° | 180.0° |
| C4 | C5 | H2 | H3 | 118.8° | 120.0° |
| C5 | C4 | C9 | H6 | 6.7° | 0.3° |
| C5 | C4 | C3 | H7 | 6.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.6° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H2 | 39.6° | 150.0° |
| C3 | C4 | C5 | H3 | 158.8° | 30.0° |
| C3 | C4 | C9 | H6 | 177.4° | 180.0° |
| C4 | C3 | C2 | H8 | 179.5° | 179.9° |
| C1 | C2 | C3 | H8 | 180.0° | 179.4° |
| C1 | C2 | C3 | H7 | 179.5° | 179.5° |
| C3 | C2 | C1 | H9 | 178.7° | 179.7° |
| H7 | C3 | C2 | H8 | 0.5° | 0.1° |
| H8 | C2 | C1 | H9 | 1.3° | 0.4° |
