LKS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | S1 | sing | 1.83Å | 1.73Å | |
| C5 | C4 | sing | 1.54Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.48Å | |
| C5 | H5 | sing | 1.10Å | 1.12Å | |
| S1 | C1 | sing | 1.82Å | 1.59Å | |
| C1 | N1 | sing | 1.44Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.69Å | |
| C1 | H1 | sing | 1.10Å | 1.11Å | |
| N1 | C7 | sing | 1.38Å | 1.32Å | |
| N1 | HN1 | sing | 1.02Å | 1.02Å | |
| C2 | O2 | sing | 1.43Å | 1.35Å | |
| C2 | C3 | sing | 1.53Å | 1.61Å | |
| C2 | H2 | sing | 1.10Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C3 | H3 | sing | 1.10Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C4 | H4 | sing | 1.10Å | 1.11Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.41Å | 1.39Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | sing | 1.52Å | 1.54Å | |
| C7 | N2 | doub | 1.30Å | 1.19Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H81 | sing | 1.10Å | 1.12Å | |
| C8 | H82 | sing | 1.10Å | 1.11Å | |
| C9 | C10 | doub | 1.39Å | 1.49Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.52Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.47Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.52Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | doub | 1.39Å | 1.47Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.40Å | 1.48Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| HN2 | N2 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C5 | C4 | 114.4° | 112.2° |
| S1 | C5 | C6 | 105.2° | 107.9° |
| S1 | C5 | H5 | 111.8° | 108.3° |
| C5 | S1 | C1 | 105.3° | 100.4° |
| C4 | C5 | C6 | 116.1° | 111.6° |
| C4 | C5 | H5 | 99.6° | 109.8° |
| C5 | C4 | C3 | 113.4° | 112.9° |
| C5 | C4 | O4 | 105.6° | 107.8° |
| C5 | C4 | H4 | 110.5° | 111.3° |
| C6 | C5 | H5 | 109.9° | 106.9° |
| C5 | C6 | O6 | 109.9° | 108.4° |
| C5 | C6 | H61 | 112.1° | 109.7° |
| C5 | C6 | H62 | 112.1° | 109.7° |
| S1 | C1 | N1 | 103.6° | 110.9° |
| S1 | C1 | C2 | 118.6° | 112.6° |
| S1 | C1 | H1 | 104.1° | 105.7° |
| N1 | C1 | C2 | 95.2° | 110.6° |
| N1 | C1 | H1 | 124.8° | 107.9° |
| C1 | N1 | C7 | 126.6° | 125.1° |
| C1 | N1 | HN1 | 106.2° | 115.8° |
| C2 | C1 | H1 | 111.4° | 108.9° |
| C1 | C2 | O2 | 123.2° | 108.3° |
| C1 | C2 | C3 | 107.9° | 114.2° |
| C1 | C2 | H2 | 108.5° | 109.8° |
| C7 | N1 | HN1 | 106.2° | 119.1° |
| N1 | C7 | C8 | 143.5° | 116.5° |
| N1 | C7 | N2 | 109.5° | 126.7° |
| O2 | C2 | C3 | 122.7° | 110.1° |
| O2 | C2 | H2 | 78.9° | 105.5° |
| C2 | O2 | HO2 | 123.2° | 106.2° |
| C3 | C2 | H2 | 109.4° | 108.5° |
| C2 | C3 | O3 | 106.1° | 108.6° |
| C2 | C3 | C4 | 115.4° | 113.9° |
| C2 | C3 | H3 | 106.6° | 110.2° |
| O3 | C3 | C4 | 105.5° | 108.1° |
| O3 | C3 | H3 | 116.4° | 106.1° |
| C3 | O3 | HO3 | 106.1° | 106.2° |
| C4 | C3 | H3 | 107.2° | 109.7° |
| C3 | C4 | O4 | 112.4° | 107.8° |
| C3 | C4 | H4 | 103.5° | 110.6° |
| O4 | C4 | H4 | 111.6° | 106.2° |
| C4 | O4 | HO4 | 105.6° | 106.1° |
| O6 | C6 | H61 | 112.0° | 109.5° |
| O6 | C6 | H62 | 112.0° | 109.6° |
| C6 | O6 | HO6 | 109.9° | 107.1° |
| H61 | C6 | H62 | 98.4° | 109.9° |
| C8 | C7 | N2 | 107.0° | 116.9° |
| C7 | C8 | C9 | 109.0° | 111.6° |
| C7 | C8 | H81 | 112.4° | 109.4° |
| C7 | C8 | H82 | 112.4° | 109.4° |
| C7 | N2 | HN2 | 115.6° | 109.8° |
| C9 | C8 | H81 | 112.4° | 110.2° |
| C9 | C8 | H82 | 112.4° | 109.9° |
| C8 | C9 | C10 | 119.8° | 119.4° |
| C8 | C9 | C14 | 121.6° | 119.4° |
| H81 | C8 | H82 | 98.0° | 106.3° |
| C10 | C9 | C14 | 118.6° | 121.1° |
| C9 | C10 | C11 | 120.9° | 119.4° |
| C9 | C10 | H10 | 120.0° | 121.1° |
| C9 | C14 | C13 | 121.4° | 119.4° |
| C9 | C14 | H14 | 120.9° | 121.0° |
| C11 | C10 | H10 | 119.1° | 119.5° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C12 | C11 | H11 | 121.7° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H12 | 120.7° | 120.0° |
| C13 | C14 | H14 | 117.7° | 119.5° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C12 | C13 | H13 | 120.9° | 120.0° |
| C13 | C12 | H12 | 118.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C5 | C4 | C6 | 122.9° | 121.3° |
| S1 | C5 | C4 | H5 | 119.3° | 120.4° |
| S1 | C5 | C6 | H5 | 120.4° | 116.3° |
| C5 | S1 | C1 | N1 | 152.2° | 73.9° |
| C5 | S1 | C1 | C2 | 48.4° | 50.6° |
| C5 | S1 | C1 | H1 | 76.0° | 169.4° |
| S1 | C5 | C4 | C3 | 55.3° | 59.3° |
| S1 | C5 | C4 | O4 | 178.7° | 178.2° |
| S1 | C5 | C4 | H4 | 60.4° | 65.8° |
| S1 | C5 | C6 | O6 | 50.2° | 55.8° |
| S1 | C5 | C6 | H61 | 75.1° | 63.7° |
| S1 | C5 | C6 | H62 | 175.4° | 175.4° |
| C4 | C5 | C6 | H5 | 112.0° | 120.0° |
| C4 | C5 | S1 | C1 | 1.6° | 52.1° |
| C5 | C4 | C3 | C2 | 59.1° | 59.4° |
| C5 | C4 | C3 | O3 | 175.8° | 179.9° |
| C5 | C4 | C3 | O4 | 119.7° | 118.9° |
| C5 | C4 | C3 | H4 | 119.8° | 125.4° |
| C5 | C4 | C3 | H3 | 59.6° | 64.6° |
| C5 | C4 | O4 | H4 | 120.1° | 119.3° |
| C5 | C4 | O4 | HO4 | 180.0° | 148.3° |
| C4 | C5 | C6 | O6 | 177.8° | 179.6° |
| C4 | C5 | C6 | H61 | 52.5° | 60.0° |
| C4 | C5 | C6 | H62 | 57.0° | 60.8° |
| C6 | C5 | S1 | C1 | 130.2° | 175.4° |
| C6 | C5 | C4 | C3 | 178.2° | 179.5° |
| C6 | C5 | C4 | O4 | 58.4° | 60.6° |
| C6 | C5 | C4 | H4 | 62.5° | 55.4° |
| C5 | C6 | O6 | H61 | 125.3° | 119.6° |
| C5 | C6 | O6 | H62 | 125.3° | 119.7° |
| C5 | C6 | H61 | H62 | 118.0° | 120.8° |
| C5 | C6 | O6 | HO6 | 180.0° | 33.8° |
| H5 | C5 | S1 | C1 | 110.6° | 69.2° |
| H5 | C5 | C4 | C3 | 64.0° | 61.2° |
| H5 | C5 | C4 | O4 | 59.4° | 57.7° |
| H5 | C5 | C4 | H4 | 179.7° | 173.8° |
| H5 | C5 | C6 | O6 | 70.2° | 60.4° |
| H5 | C5 | C6 | H61 | 164.5° | 179.9° |
| H5 | C5 | C6 | H62 | 55.0° | 59.2° |
| S1 | C1 | N1 | C2 | 121.1° | 125.6° |
| S1 | C1 | N1 | H1 | 118.2° | 115.3° |
| S1 | C1 | C2 | H1 | 120.7° | 116.9° |
| S1 | C1 | N1 | C7 | 91.9° | 145.3° |
| S1 | C1 | N1 | HN1 | 33.3° | 35.1° |
| S1 | C1 | C2 | O2 | 159.9° | 66.3° |
| S1 | C1 | C2 | C3 | 47.2° | 56.7° |
| S1 | C1 | C2 | H2 | 71.3° | 178.9° |
| N1 | C1 | C2 | H1 | 130.7° | 118.4° |
| C1 | N1 | C7 | HN1 | 125.3° | 179.6° |
| N1 | C1 | C2 | O2 | 51.3° | 169.0° |
| N1 | C1 | C2 | C3 | 155.7° | 67.9° |
| N1 | C1 | C2 | H2 | 37.3° | 54.2° |
| C1 | N1 | C7 | C8 | 179.1° | 179.6° |
| C1 | N1 | C7 | N2 | 0.9° | 0.3° |
| C2 | C1 | N1 | C7 | 147.0° | 89.0° |
| C2 | C1 | N1 | HN1 | 87.7° | 90.6° |
| C1 | C2 | O2 | C3 | 149.0° | 125.5° |
| C1 | C2 | O2 | H2 | 104.9° | 117.5° |
| C1 | C2 | C3 | H2 | 117.9° | 122.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 92.5° |
| C1 | C2 | C3 | O3 | 125.5° | 178.8° |
| C1 | C2 | C3 | C4 | 9.1° | 58.3° |
| C1 | C2 | C3 | H3 | 109.9° | 65.4° |
| H1 | C1 | N1 | C7 | 26.3° | 30.0° |
| H1 | C1 | N1 | HN1 | 151.6° | 150.4° |
| H1 | C1 | C2 | O2 | 79.4° | 50.6° |
| H1 | C1 | C2 | C3 | 73.6° | 173.6° |
| H1 | C1 | C2 | H2 | 168.0° | 64.2° |
| N1 | C7 | C8 | N2 | 180.0° | 179.4° |
| N1 | C7 | C8 | C9 | 91.6° | 91.6° |
| N1 | C7 | C8 | H81 | 33.6° | 30.7° |
| N1 | C7 | C8 | H82 | 143.1° | 146.7° |
| N1 | C7 | N2 | HN2 | 0.0° | 0.3° |
| HN1 | N1 | C7 | C8 | 53.8° | 0.0° |
| HN1 | N1 | C7 | N2 | 126.2° | 179.3° |
| O2 | C2 | C3 | H2 | 89.0° | 115.0° |
| O2 | C2 | C3 | O3 | 27.6° | 56.7° |
| O2 | C2 | C3 | C4 | 144.0° | 63.8° |
| O2 | C2 | C3 | H3 | 97.0° | 172.5° |
| C3 | C2 | O2 | HO2 | 31.0° | 142.0° |
| C2 | C3 | O3 | C4 | 122.9° | 124.0° |
| C2 | C3 | O3 | H3 | 118.4° | 118.5° |
| C2 | C3 | C4 | H3 | 118.6° | 124.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 4.3° |
| C2 | C3 | C4 | O4 | 178.7° | 178.3° |
| C2 | C3 | C4 | H4 | 60.7° | 66.1° |
| H2 | C2 | O2 | HO2 | 75.1° | 25.1° |
| H2 | C2 | C3 | O3 | 116.7° | 58.3° |
| H2 | C2 | C3 | C4 | 127.0° | 178.8° |
| H2 | C2 | C3 | H3 | 8.0° | 57.5° |
| O3 | C3 | C4 | H3 | 124.6° | 115.2° |
| O3 | C3 | C4 | O4 | 64.5° | 61.0° |
| O3 | C3 | C4 | H4 | 56.0° | 54.7° |
| C4 | C3 | O3 | HO3 | 57.1° | 128.3° |
| C3 | C4 | O4 | H4 | 115.8° | 118.5° |
| C3 | C4 | O4 | HO4 | 55.9° | 89.6° |
| H3 | C3 | O3 | HO3 | 61.6° | 114.1° |
| H3 | C3 | C4 | O4 | 60.1° | 54.3° |
| H3 | C3 | C4 | H4 | 179.3° | 169.9° |
| H4 | C4 | O4 | HO4 | 59.9° | 29.0° |
| O6 | C6 | H61 | H62 | 117.9° | 120.4° |
| H61 | C6 | O6 | HO6 | 54.7° | 85.9° |
| H62 | C6 | O6 | HO6 | 54.7° | 153.5° |
| C7 | C8 | C9 | H81 | 125.3° | 121.7° |
| C7 | C8 | C9 | H82 | 125.2° | 121.5° |
| C7 | C8 | H81 | H82 | 118.3° | 118.0° |
| C7 | C8 | C9 | C10 | 127.1° | 90.0° |
| C7 | C8 | C9 | C14 | 52.1° | 90.0° |
| C8 | C7 | N2 | HN2 | 180.0° | 179.6° |
| N2 | C7 | C8 | C9 | 88.3° | 87.8° |
| N2 | C7 | C8 | H81 | 146.4° | 150.0° |
| N2 | C7 | C8 | H82 | 36.9° | 34.0° |
| C9 | C8 | H81 | H82 | 118.3° | 119.0° |
| C8 | C9 | C10 | C14 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.1° | 180.0° |
| C8 | C9 | C10 | H10 | 0.9° | 0.0° |
| C8 | C9 | C14 | C13 | 179.2° | 180.0° |
| C8 | C9 | C14 | H14 | 0.8° | 0.0° |
| H81 | C8 | C9 | C10 | 107.6° | 148.3° |
| H81 | C8 | C9 | C14 | 73.2° | 31.7° |
| H82 | C8 | C9 | C10 | 1.9° | 31.5° |
| H82 | C8 | C9 | C14 | 177.3° | 148.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.0° |
| C10 | C9 | C14 | H14 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C14 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.1° | 0.0° |
| C9 | C14 | C13 | H13 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| H10 | C10 | C11 | C12 | 179.8° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 180.0° | 180.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| H14 | C14 | C13 | C12 | 179.8° | 180.0° |
| H14 | C14 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
