LAS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O19 | doub | 1.21Å | 1.23Å | |
| C18 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | N8 | sing | 1.47Å | 1.48Å | |
| C9 | C3 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O17 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C16 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| N8 | C6 | sing | 1.35Å | 1.33Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C20 | sing | 1.53Å | 1.53Å | |
| C5 | C3 | sing | 1.55Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C3 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C18 | S1 | sing | 1.71Å | 1.79Å | |
| S1 | C111 | sing | 1.81Å | 1.79Å | |
| C111 | C121 | sing | 1.53Å | 1.54Å | |
| C121 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | O5 | doub | 1.21Å | 1.43Å | |
| C13 | O6 | sing | 1.34Å | 1.43Å | |
| C121 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C14 | sing | 1.35Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| C14 | O71 | doub | 1.21Å | 1.43Å | |
| C111 | H181 | sing | 1.09Å | 1.10Å | |
| C111 | H19 | sing | 1.09Å | 1.10Å | |
| C121 | H201 | sing | 1.09Å | 1.10Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C9 | 121.9° | 120.0° |
| O19 | C18 | S1 | 76.4° | 120.0° |
| C18 | C9 | C10 | 107.9° | 110.3° |
| C18 | C9 | N8 | 111.4° | 110.2° |
| C18 | C9 | C3 | 102.9° | 110.2° |
| C9 | C18 | S1 | 87.1° | 120.0° |
| C10 | C9 | N8 | 117.8° | 110.2° |
| C10 | C9 | C3 | 112.3° | 110.3° |
| C9 | C10 | C11 | 113.7° | 109.5° |
| C9 | C10 | O17 | 112.8° | 109.5° |
| C9 | C10 | H10 | 104.7° | 109.4° |
| N8 | C9 | C3 | 103.4° | 105.6° |
| C9 | N8 | C6 | 108.4° | 111.3° |
| C9 | N8 | HN8 | 125.8° | 124.4° |
| C9 | C3 | C5 | 101.6° | 101.7° |
| C9 | C3 | O2 | 110.1° | 111.0° |
| C9 | C3 | H3 | 112.9° | 111.0° |
| C11 | C10 | O17 | 111.6° | 109.5° |
| C11 | C10 | H10 | 106.2° | 109.4° |
| C10 | C11 | C16 | 104.1° | 109.5° |
| C10 | C11 | C12 | 106.2° | 109.4° |
| C10 | C11 | H11 | 113.5° | 109.4° |
| O17 | C10 | H10 | 107.2° | 109.5° |
| C10 | O17 | HO17 | 109.5° | 113.9° |
| C16 | C11 | C12 | 105.2° | 109.5° |
| C16 | C11 | H11 | 114.4° | 109.5° |
| C11 | C16 | H16 | 109.5° | 109.5° |
| C11 | C16 | H16A | 109.5° | 109.5° |
| C11 | C16 | H16B | 109.5° | 109.5° |
| C12 | C11 | H11 | 112.6° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.4° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C6 | N8 | HN8 | 125.8° | 124.3° |
| N8 | C6 | O7 | 124.9° | 124.9° |
| N8 | C6 | C5 | 111.8° | 110.1° |
| O7 | C6 | C5 | 122.6° | 125.0° |
| C6 | C5 | C20 | 106.8° | 110.5° |
| C6 | C5 | C3 | 100.1° | 104.2° |
| C6 | C5 | H5 | 116.9° | 110.5° |
| C20 | C5 | C3 | 109.6° | 110.5° |
| C20 | C5 | H5 | 108.5° | 110.4° |
| C5 | C20 | H20 | 109.5° | 109.5° |
| C5 | C20 | H20A | 109.5° | 109.4° |
| C5 | C20 | H20B | 109.5° | 109.5° |
| C3 | C5 | H5 | 114.4° | 110.5° |
| C5 | C3 | O2 | 105.6° | 110.9° |
| C5 | C3 | H3 | 116.9° | 111.0° |
| H20 | C20 | H20A | 109.4° | 109.5° |
| H20 | C20 | H20B | 109.5° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
| O2 | C3 | H3 | 109.3° | 110.9° |
| C3 | O2 | HO2 | 109.5° | 114.0° |
| C18 | S1 | C111 | 120.0° | 100.0° |
| S1 | C111 | C121 | 109.6° | 109.5° |
| S1 | C111 | H181 | 109.4° | 109.5° |
| S1 | C111 | H19 | 109.4° | 109.5° |
| C111 | C121 | C13 | NaN° | 109.5° |
| C111 | C121 | N2 | 105.0° | 109.4° |
| C121 | C111 | H181 | 109.4° | 109.5° |
| C121 | C111 | H19 | 109.4° | 109.4° |
| C111 | C121 | H201 | 75.0° | 109.5° |
| C121 | C13 | O5 | 135.0° | 120.1° |
| C121 | C13 | O6 | 120.0° | 120.0° |
| C13 | C121 | N2 | 75.0° | 109.5° |
| C13 | C121 | H201 | 105.0° | 109.5° |
| O5 | C13 | O6 | 105.0° | 119.9° |
| C13 | O6 | H21 | 109.5° | 117.0° |
| C121 | N2 | C14 | 150.0° | 120.0° |
| N2 | C121 | H201 | 180.0° | 109.4° |
| C121 | N2 | H22 | 105.0° | 120.0° |
| N2 | C14 | C15 | 90.0° | 120.0° |
| N2 | C14 | O71 | 135.0° | 120.0° |
| C14 | N2 | H22 | 105.0° | 120.0° |
| C15 | C14 | O71 | 135.0° | 120.0° |
| C14 | C15 | H23 | 109.5° | 109.4° |
| C14 | C15 | H24 | 109.4° | 109.5° |
| C14 | C15 | H25 | 109.4° | 109.5° |
| H181 | C111 | H19 | 109.6° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H25 | 109.5° | 109.4° |
| H24 | C15 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C9 | S1 | 72.0° | 179.8° |
| O19 | C18 | C9 | C10 | 124.4° | 32.0° |
| O19 | C18 | C9 | N8 | 6.4° | 153.9° |
| O19 | C18 | C9 | C3 | 116.7° | 90.0° |
| O19 | C18 | S1 | C111 | 63.4° | 0.0° |
| C18 | C9 | C10 | N8 | 127.2° | 121.9° |
| C18 | C9 | C10 | C3 | 112.7° | 121.9° |
| C18 | C9 | N8 | C3 | 109.9° | 119.0° |
| C18 | C9 | C10 | C11 | 82.9° | 69.1° |
| C18 | C9 | C10 | O17 | 148.8° | 170.8° |
| C18 | C9 | C10 | H10 | 32.6° | 50.8° |
| C18 | C9 | N8 | C6 | 134.4° | 136.0° |
| C18 | C9 | N8 | HN8 | 45.6° | 44.0° |
| C18 | C9 | C3 | C5 | 153.2° | 144.3° |
| C18 | C9 | C3 | O2 | 41.6° | 26.3° |
| C18 | C9 | C3 | H3 | 80.8° | 97.5° |
| C9 | C18 | S1 | C111 | 60.4° | 179.8° |
| C10 | C9 | N8 | C3 | 124.5° | 119.1° |
| C9 | C10 | C11 | O17 | 129.0° | 120.1° |
| C9 | C10 | C11 | H10 | 114.5° | 119.9° |
| C9 | C10 | O17 | H10 | 114.7° | 120.0° |
| C9 | C10 | C11 | C16 | 67.0° | 66.0° |
| C9 | C10 | C11 | C12 | 177.8° | 174.0° |
| C9 | C10 | C11 | H11 | 58.0° | 54.1° |
| C9 | C10 | O17 | HO17 | 96.2° | 60.0° |
| C10 | C9 | N8 | C6 | 100.1° | 102.0° |
| C10 | C9 | N8 | HN8 | 79.9° | 77.9° |
| C10 | C9 | C3 | C5 | 91.0° | 93.7° |
| C10 | C9 | C3 | O2 | 157.4° | 148.3° |
| C10 | C9 | C3 | H3 | 35.0° | 24.5° |
| C10 | C9 | C18 | S1 | 52.4° | 148.2° |
| N8 | C9 | C10 | C11 | 44.4° | 52.8° |
| N8 | C9 | C10 | O17 | 84.0° | 67.3° |
| N8 | C9 | C10 | H10 | 159.8° | 172.7° |
| C9 | N8 | C6 | HN8 | 180.0° | 180.0° |
| C9 | N8 | C6 | O7 | 169.3° | 179.5° |
| C9 | N8 | C6 | C5 | 1.4° | 0.4° |
| N8 | C9 | C3 | C5 | 37.0° | 25.4° |
| N8 | C9 | C3 | O2 | 74.5° | 92.7° |
| N8 | C9 | C3 | H3 | 163.1° | 143.5° |
| N8 | C9 | C18 | S1 | 78.5° | 26.3° |
| C3 | C9 | C10 | C11 | 164.4° | 169.0° |
| C3 | C9 | C10 | O17 | 36.0° | 48.9° |
| C3 | C9 | C10 | H10 | 80.2° | 71.1° |
| C3 | C9 | N8 | C6 | 24.5° | 17.0° |
| C3 | C9 | N8 | HN8 | 155.5° | 163.0° |
| C9 | C3 | C5 | C6 | 34.8° | 24.7° |
| C9 | C3 | C5 | C20 | 146.8° | 143.4° |
| C9 | C3 | C5 | O2 | 114.9° | 118.1° |
| C9 | C3 | C5 | H3 | 123.3° | 118.1° |
| C9 | C3 | C5 | H5 | 91.1° | 94.0° |
| C9 | C3 | O2 | H3 | 124.5° | 123.9° |
| C9 | C3 | O2 | HO2 | 108.4° | 180.0° |
| C3 | C9 | C18 | S1 | 171.3° | 89.8° |
| C11 | C10 | O17 | H10 | 115.8° | 120.0° |
| C10 | C11 | C16 | C12 | 111.5° | 120.0° |
| C10 | C11 | C16 | H11 | 124.5° | 120.0° |
| C10 | C11 | C12 | H11 | 124.8° | 119.9° |
| C10 | C11 | C16 | H16 | 23.0° | 49.0° |
| C10 | C11 | C16 | H16A | 143.0° | 169.1° |
| C10 | C11 | C16 | H16B | 97.0° | 70.9° |
| C10 | C11 | C12 | H12 | 87.0° | 55.0° |
| C10 | C11 | C12 | H12A | 33.0° | 65.0° |
| C10 | C11 | C12 | H12B | 153.0° | 175.0° |
| C11 | C10 | O17 | HO17 | 33.3° | 60.1° |
| O17 | C10 | C11 | C16 | 164.0° | 173.9° |
| O17 | C10 | C11 | C12 | 53.2° | 53.9° |
| O17 | C10 | C11 | H11 | 71.0° | 66.0° |
| H10 | C10 | C11 | C16 | 47.5° | 53.9° |
| H10 | C10 | C11 | C12 | 63.2° | 66.1° |
| H10 | C10 | C11 | H11 | 172.5° | 173.9° |
| H10 | C10 | O17 | HO17 | 149.1° | 180.0° |
| C16 | C11 | C12 | H11 | 125.2° | 120.1° |
| C11 | C16 | H16 | H16A | 120.0° | 120.1° |
| C11 | C16 | H16 | H16B | 120.0° | 120.0° |
| C11 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C11 | C12 | H12 | 23.0° | 65.0° |
| C16 | C11 | C12 | H12A | 143.0° | 174.9° |
| C16 | C11 | C12 | H12B | 97.1° | 55.0° |
| C12 | C11 | C16 | H16 | 88.5° | 70.9° |
| C12 | C11 | C16 | H16A | 31.5° | 49.1° |
| C12 | C11 | C16 | H16B | 151.5° | 169.1° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | C16 | H16 | 147.4° | 169.0° |
| H11 | C11 | C16 | H16A | 92.6° | 70.9° |
| H11 | C11 | C16 | H16B | 27.5° | 49.1° |
| H11 | C11 | C12 | H12 | 148.2° | 174.9° |
| H11 | C11 | C12 | H12A | 91.8° | 54.9° |
| H11 | C11 | C12 | H12B | 28.2° | 65.1° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| N8 | C6 | O7 | C5 | 169.7° | 180.0° |
| N8 | C6 | C5 | C20 | 136.2° | 134.9° |
| N8 | C6 | C5 | C3 | 22.0° | 16.2° |
| N8 | C6 | C5 | H5 | 102.1° | 102.6° |
| HN8 | N8 | C6 | O7 | 10.7° | 0.4° |
| HN8 | N8 | C6 | C5 | 178.6° | 179.6° |
| O7 | C6 | C5 | C20 | 52.9° | 45.1° |
| O7 | C6 | C5 | C3 | 167.1° | 163.8° |
| O7 | C6 | C5 | H5 | 68.8° | 77.4° |
| C6 | C5 | C20 | C3 | 107.6° | 114.8° |
| C6 | C5 | C20 | H5 | 126.8° | 122.5° |
| C6 | C5 | C3 | H5 | 125.8° | 118.7° |
| C6 | C5 | C20 | H20 | 91.8° | 61.5° |
| C6 | C5 | C20 | H20A | 148.3° | 178.5° |
| C6 | C5 | C20 | H20B | 28.2° | 58.6° |
| C6 | C5 | C3 | O2 | 80.2° | 93.4° |
| C6 | C5 | C3 | H3 | 158.0° | 142.8° |
| C20 | C5 | C3 | H5 | 122.1° | 122.6° |
| C5 | C20 | H20 | H20A | 120.0° | 120.0° |
| C5 | C20 | H20 | H20B | 120.0° | 120.1° |
| C5 | C20 | H20A | H20B | 120.0° | 120.0° |
| C20 | C5 | C3 | O2 | 31.9° | 25.3° |
| C20 | C5 | C3 | H3 | 89.9° | 98.5° |
| C3 | C5 | C20 | H20 | 160.6° | 176.3° |
| C3 | C5 | C20 | H20A | 40.7° | 63.7° |
| C3 | C5 | C20 | H20B | 79.4° | 56.2° |
| C5 | C3 | O2 | H3 | 126.6° | 123.9° |
| C5 | C3 | O2 | HO2 | 0.5° | 67.8° |
| H5 | C5 | C20 | H20 | 35.0° | 61.1° |
| H5 | C5 | C20 | H20A | 84.9° | 58.9° |
| H5 | C5 | C20 | H20B | 155.0° | 178.9° |
| H5 | C5 | C3 | O2 | 154.0° | 147.9° |
| H5 | C5 | C3 | H3 | 32.2° | 24.1° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H3 | C3 | O2 | HO2 | 127.1° | 56.1° |
| C18 | S1 | C111 | C121 | 168.1° | 180.0° |
| C18 | S1 | C111 | H181 | 48.1° | 60.0° |
| C18 | S1 | C111 | H19 | 72.0° | 60.0° |
| S1 | C111 | C121 | H181 | 120.0° | 120.0° |
| S1 | C111 | C121 | H19 | 120.0° | 120.0° |
| S1 | C111 | C121 | C13 | 136.3° | 180.0° |
| S1 | C111 | C121 | N2 | 136.3° | 60.0° |
| S1 | C111 | H181 | H19 | 120.0° | 120.0° |
| S1 | C111 | C121 | H201 | 43.7° | 60.0° |
| C111 | C121 | C13 | N2 | 0.0° | 120.0° |
| C111 | C121 | C13 | H201 | 180.0° | 120.1° |
| C111 | C121 | C13 | O5 | 180.0° | 120.0° |
| C111 | C121 | C13 | O6 | 0.0° | 60.0° |
| C111 | C121 | N2 | H201 | 0.0° | 120.0° |
| C111 | C121 | N2 | C14 | 0.0° | 155.0° |
| C121 | C111 | H181 | H19 | 119.9° | 120.0° |
| C111 | C121 | N2 | H22 | 180.0° | 25.0° |
| C121 | C13 | O5 | O6 | 180.0° | 180.0° |
| C13 | C121 | N2 | H201 | 180.0° | 120.0° |
| C13 | C121 | N2 | C14 | 180.0° | 85.0° |
| C13 | C121 | C111 | H181 | 103.8° | 60.0° |
| C13 | C121 | C111 | H19 | 16.3° | 60.0° |
| C121 | C13 | O6 | H21 | 180.0° | 179.9° |
| C13 | C121 | N2 | H22 | 0.0° | 95.0° |
| O5 | C13 | C121 | N2 | 180.0° | 0.0° |
| O5 | C13 | C121 | H201 | 0.0° | 120.0° |
| O5 | C13 | O6 | H21 | 0.0° | 0.1° |
| O6 | C13 | C121 | N2 | 0.0° | 180.0° |
| O6 | C13 | C121 | H201 | 180.0° | 60.0° |
| C121 | N2 | C14 | H22 | 180.0° | 179.9° |
| C121 | N2 | C14 | C15 | 180.0° | 179.9° |
| C121 | N2 | C14 | O71 | 0.0° | 0.1° |
| N2 | C121 | C111 | H181 | 103.8° | 180.0° |
| N2 | C121 | C111 | H19 | 16.3° | 60.0° |
| N2 | C14 | C15 | O71 | 180.0° | 180.0° |
| C14 | N2 | C121 | H201 | 0.0° | 35.0° |
| N2 | C14 | C15 | H23 | 90.0° | 90.0° |
| N2 | C14 | C15 | H24 | 30.0° | 150.0° |
| N2 | C14 | C15 | H25 | 150.0° | 29.9° |
| C15 | C14 | N2 | H22 | 0.0° | 0.0° |
| C14 | C15 | H23 | H24 | 120.0° | 120.0° |
| C14 | C15 | H23 | H25 | 120.0° | 120.0° |
| C14 | C15 | H24 | H25 | 120.0° | 120.1° |
| O71 | C14 | N2 | H22 | 180.0° | 180.0° |
| O71 | C14 | C15 | H23 | 90.0° | 90.0° |
| O71 | C14 | C15 | H24 | 150.0° | 30.0° |
| O71 | C14 | C15 | H25 | 30.0° | 150.1° |
| H181 | C111 | C121 | H201 | 76.2° | 60.0° |
| H19 | C111 | C121 | H201 | 163.7° | 180.0° |
| H201 | C121 | N2 | H22 | 180.0° | 145.0° |
| H23 | C15 | H24 | H25 | 120.0° | 120.0° |
