LKI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C10 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| O | S | doub | 1.42Å | 1.43Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C6 | S | sing | 1.76Å | 1.76Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| S | N1 | sing | 1.66Å | 1.63Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C10 | C11 | 119.0° | 120.1° |
| CL | C10 | C9 | 119.1° | 120.0° |
| C11 | C10 | C9 | 121.8° | 120.0° |
| C10 | C11 | C6 | 118.3° | 120.0° |
| C10 | C11 | H6 | 120.9° | 120.0° |
| C10 | C9 | C8 | 118.9° | 120.0° |
| C10 | C9 | H5 | 120.6° | 120.0° |
| C11 | C6 | S | 119.1° | 120.0° |
| C11 | C6 | C7 | 121.2° | 120.0° |
| C6 | C11 | H6 | 120.8° | 120.0° |
| O | S | O1 | 119.4° | 123.1° |
| O | S | C6 | 108.4° | 106.4° |
| O | S | N1 | 108.6° | 106.4° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C9 | C8 | H4 | 119.7° | 120.0° |
| C8 | C9 | H5 | 120.6° | 120.0° |
| O1 | S | C6 | 107.8° | 106.4° |
| O1 | S | N1 | 105.2° | 106.4° |
| S | C6 | C7 | 119.6° | 120.0° |
| C6 | S | N1 | 106.6° | 107.2° |
| C6 | C7 | C8 | 119.1° | 120.0° |
| C6 | C7 | H3 | 120.5° | 120.0° |
| S | N1 | C5 | 128.5° | 120.0° |
| S | N1 | H1 | 104.5° | 120.0° |
| C8 | C7 | H3 | 120.4° | 120.0° |
| C7 | C8 | H4 | 119.6° | 120.0° |
| N | C4 | C5 | 123.8° | 120.7° |
| C4 | N | C3 | 117.1° | 121.8° |
| N | C4 | H2 | 118.1° | 119.6° |
| C4 | C5 | N1 | 122.0° | 120.5° |
| C4 | C5 | C1 | 118.2° | 119.0° |
| C5 | C4 | H2 | 118.1° | 119.7° |
| N1 | C5 | C1 | 119.8° | 120.5° |
| C5 | N1 | H1 | 104.5° | 120.0° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H11 | 118.2° | 119.5° |
| C5 | C1 | C2 | 117.6° | 118.4° |
| C5 | C1 | C | 121.8° | 120.8° |
| C3 | C2 | C1 | 119.7° | 119.2° |
| C3 | C2 | H10 | 120.2° | 120.4° |
| C2 | C3 | H11 | 118.2° | 119.6° |
| C2 | C1 | C | 120.6° | 120.8° |
| C1 | C2 | H10 | 120.1° | 120.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C10 | C11 | C9 | 178.3° | 179.4° |
| CL | C10 | C11 | C6 | 177.6° | 180.0° |
| CL | C10 | C9 | C8 | 176.7° | 179.7° |
| CL | C10 | C9 | H5 | 3.3° | 0.5° |
| CL | C10 | C11 | H6 | 2.4° | 0.6° |
| C10 | C11 | C6 | H6 | 180.0° | 179.5° |
| C11 | C10 | C9 | C8 | 1.6° | 0.3° |
| C10 | C11 | C6 | S | 177.1° | 179.8° |
| C10 | C11 | C6 | C7 | 0.8° | 0.5° |
| C11 | C10 | C9 | H5 | 178.4° | 180.0° |
| C9 | C10 | C11 | C6 | 0.7° | 0.5° |
| C10 | C9 | C8 | H5 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C10 | C9 | C8 | H4 | 179.0° | 180.0° |
| C9 | C10 | C11 | H6 | 179.2° | 180.0° |
| C11 | C6 | S | O | 1.9° | 23.8° |
| C11 | C6 | S | O1 | 128.8° | 156.7° |
| C11 | C6 | S | C7 | 178.0° | 179.7° |
| C11 | C6 | S | N1 | 118.7° | 89.7° |
| C11 | C6 | C7 | C8 | 1.4° | 0.2° |
| C11 | C6 | C7 | H3 | 178.6° | 179.7° |
| O | S | O1 | C6 | 124.2° | 122.9° |
| O | S | O1 | N1 | 122.3° | 122.9° |
| O | S | C6 | N1 | 116.8° | 113.5° |
| O | S | C6 | C7 | 179.8° | 156.5° |
| O | S | N1 | C5 | 29.0° | 53.1° |
| O | S | N1 | H1 | 151.5° | 127.2° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | H3 | 179.5° | 180.0° |
| O1 | S | C6 | N1 | 112.6° | 113.6° |
| O1 | S | C6 | C7 | 49.2° | 23.6° |
| O1 | S | N1 | C5 | 158.0° | 174.0° |
| O1 | S | N1 | H1 | 79.5° | 5.7° |
| S | C6 | C7 | C8 | 176.5° | 180.0° |
| C6 | S | N1 | C5 | 87.6° | 60.5° |
| C6 | S | N1 | H1 | 34.9° | 119.2° |
| S | C6 | C7 | H3 | 3.5° | 0.0° |
| S | C6 | C11 | H6 | 2.9° | 0.3° |
| C7 | C6 | S | N1 | 63.4° | 90.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | H4 | 179.5° | 180.0° |
| C7 | C6 | C11 | H6 | 179.2° | 180.0° |
| S | N1 | C5 | C4 | 10.3° | 35.6° |
| S | N1 | C5 | H1 | 122.5° | 179.7° |
| S | N1 | C5 | C1 | 169.3° | 144.5° |
| C7 | C8 | C9 | H5 | 179.0° | 179.8° |
| N | C4 | C5 | H2 | 180.0° | 179.6° |
| N | C4 | C5 | N1 | 178.9° | 180.0° |
| N | C4 | C5 | C1 | 0.7° | 0.1° |
| C4 | N | C3 | C2 | 0.2° | 0.1° |
| C4 | N | C3 | H11 | 179.8° | 180.0° |
| C4 | C5 | N1 | C1 | 179.6° | 179.9° |
| C5 | C4 | N | C3 | 0.3° | 0.1° |
| C4 | C5 | C1 | C2 | 0.6° | 0.0° |
| C4 | C5 | C1 | C | 178.4° | 180.0° |
| C4 | C5 | N1 | H1 | 112.2° | 144.7° |
| N1 | C5 | C1 | C2 | 179.0° | 180.0° |
| N1 | C5 | C1 | C | 2.0° | 0.1° |
| N1 | C5 | C4 | H2 | 1.1° | 0.4° |
| N | C3 | C2 | H11 | 180.0° | 179.9° |
| N | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | N | C4 | H2 | 179.7° | 179.7° |
| N | C3 | C2 | H10 | 179.8° | 179.9° |
| C5 | C1 | C2 | C3 | 0.2° | 0.0° |
| C5 | C1 | C2 | C | 179.0° | 179.9° |
| C1 | C5 | N1 | H1 | 68.2° | 35.2° |
| C1 | C5 | C4 | H2 | 179.3° | 179.7° |
| C5 | C1 | C | H7 | 90.6° | 90.0° |
| C5 | C1 | C | H8 | 149.4° | 150.0° |
| C5 | C1 | C | H9 | 29.5° | 30.0° |
| C5 | C1 | C2 | H10 | 179.8° | 180.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 178.8° | 180.0° |
| C2 | C1 | C | H7 | 90.5° | 90.0° |
| C2 | C1 | C | H8 | 29.5° | 30.0° |
| C2 | C1 | C | H9 | 149.5° | 150.0° |
| C1 | C2 | C3 | H11 | 179.8° | 180.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H10 | 1.2° | 0.0° |
| H3 | C7 | C8 | H4 | 0.5° | 0.0° |
| H4 | C8 | C9 | H5 | 1.0° | 0.3° |
| H7 | C | H8 | H9 | 120.0° | 119.9° |
| H10 | C2 | C3 | H11 | 0.2° | 0.0° |
