LS8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| S | C6 | sing | 1.76Å | 1.77Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C7 | sing | 1.40Å | 1.43Å | |
| C14 | C15 | sing | 1.46Å | 1.44Å | |
| C14 | C13 | doub | 1.36Å | 1.36Å | |
| C17 | C13 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C18 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.38Å | 1.40Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N1 | sing | 1.34Å | 1.37Å | |
| C12 | O3 | doub | 1.22Å | 1.23Å | |
| N1 | C11 | sing | 1.47Å | 1.46Å | |
| C18 | N2 | trip | 1.14Å | 1.14Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.4° |
| O | C | H10 | 109.5° | 109.4° |
| O1 | S | O2 | 119.6° | 123.2° |
| O1 | S | C6 | 109.6° | 106.4° |
| O1 | S | N | 105.6° | 106.4° |
| O | C1 | C2 | 124.0° | 120.0° |
| O | C1 | C6 | 116.2° | 120.0° |
| O2 | S | C6 | 106.9° | 106.4° |
| O2 | S | N | 107.0° | 106.4° |
| C6 | S | N | 107.7° | 107.2° |
| S | C6 | C1 | 122.1° | 119.9° |
| S | C6 | C5 | 117.8° | 119.9° |
| S | N | C7 | 135.0° | 119.9° |
| S | N | H11 | 102.8° | 120.0° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.8° |
| C1 | C2 | H1 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.1° | 120.3° |
| C7 | C16 | C15 | 120.0° | 119.6° |
| C16 | C7 | N | 124.1° | 119.8° |
| C16 | C7 | C8 | 119.8° | 120.3° |
| C7 | C16 | H12 | 120.0° | 120.2° |
| C16 | C15 | C14 | 122.4° | 121.0° |
| C16 | C15 | C10 | 119.2° | 119.9° |
| C15 | C16 | H12 | 120.0° | 120.2° |
| C2 | C3 | C18 | 119.2° | 120.1° |
| C2 | C3 | C4 | 120.4° | 119.8° |
| C3 | C2 | H1 | 120.1° | 120.1° |
| C6 | C5 | C4 | 120.0° | 120.2° |
| C6 | C5 | H4 | 120.0° | 119.9° |
| N | C7 | C8 | 115.8° | 119.9° |
| C7 | N | H11 | 102.8° | 120.0° |
| C15 | C14 | C13 | 121.7° | 118.5° |
| C14 | C15 | C10 | 118.5° | 119.0° |
| C15 | C14 | H2 | 119.2° | 120.7° |
| C14 | C13 | C17 | 123.2° | 119.9° |
| C14 | C13 | C12 | 119.6° | 120.3° |
| C13 | C14 | H2 | 119.2° | 120.7° |
| C17 | C13 | C12 | 117.2° | 119.8° |
| C13 | C17 | H15 | 109.5° | 109.5° |
| C13 | C17 | H16 | 109.4° | 109.5° |
| C13 | C17 | H17 | 109.5° | 109.4° |
| C7 | C8 | C9 | 120.6° | 120.6° |
| C7 | C8 | H14 | 119.7° | 119.7° |
| C15 | C10 | C9 | 120.2° | 119.6° |
| C15 | C10 | N1 | 119.3° | 119.5° |
| C13 | C12 | N1 | 118.1° | 121.6° |
| C13 | C12 | O3 | 121.4° | 119.1° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C8 | C9 | H13 | 119.9° | 120.0° |
| C9 | C8 | H14 | 119.7° | 119.7° |
| C18 | C3 | C4 | 120.4° | 120.1° |
| C3 | C18 | N2 | 178.0° | 179.9° |
| C3 | C4 | C5 | 120.0° | 119.9° |
| C3 | C4 | H3 | 120.0° | 120.0° |
| C9 | C10 | N1 | 120.5° | 120.9° |
| C10 | C9 | H13 | 119.9° | 120.0° |
| C10 | N1 | C12 | 122.8° | 121.0° |
| C10 | N1 | C11 | 119.6° | 119.5° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C4 | C5 | H4 | 120.0° | 119.9° |
| N1 | C12 | O3 | 120.4° | 119.2° |
| C12 | N1 | C11 | 117.6° | 119.5° |
| N1 | C11 | H5 | 109.5° | 109.5° |
| N1 | C11 | H6 | 109.5° | 109.5° |
| N1 | C11 | H7 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.4° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.5° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 2.3° | 0.0° |
| C | O | C1 | C6 | 177.5° | 179.5° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.0° |
| O | C | H9 | H10 | 120.0° | 119.9° |
| O1 | S | O2 | C6 | 125.1° | 123.0° |
| O1 | S | O2 | N | 119.7° | 122.9° |
| O1 | S | C6 | N | 114.4° | 113.6° |
| O1 | S | C6 | C1 | 1.8° | 48.8° |
| O1 | S | C6 | C5 | 177.0° | 131.5° |
| O1 | S | N | C7 | 64.3° | 48.6° |
| O1 | S | N | H11 | 58.9° | 131.5° |
| O | C1 | C6 | S | 1.2° | 0.2° |
| O | C1 | C2 | C6 | 179.8° | 179.5° |
| O | C1 | C2 | C3 | 179.9° | 180.0° |
| O | C1 | C6 | C5 | 180.0° | 180.0° |
| O | C1 | C2 | H1 | 0.0° | 0.3° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 180.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| O2 | S | C6 | N | 114.7° | 113.5° |
| O2 | S | C6 | C1 | 132.8° | 178.3° |
| O2 | S | C6 | C5 | 46.0° | 1.5° |
| O2 | S | N | C7 | 167.4° | 178.6° |
| O2 | S | N | H11 | 69.4° | 1.4° |
| S | C6 | C1 | C2 | 178.6° | 179.7° |
| S | C6 | C1 | C5 | 178.8° | 179.8° |
| C6 | S | N | C7 | 52.8° | 65.0° |
| S | C6 | C5 | C4 | 178.9° | 180.0° |
| S | C6 | C5 | H4 | 1.1° | 0.0° |
| C6 | S | N | H11 | 175.9° | 115.0° |
| N | S | C6 | C1 | 112.5° | 64.8° |
| S | N | C7 | C16 | 2.6° | 134.2° |
| N | S | C6 | C5 | 68.6° | 115.0° |
| S | N | C7 | H11 | 123.2° | 180.0° |
| S | N | C7 | C8 | 170.9° | 45.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.5° |
| C1 | C2 | C3 | C18 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C6 | C1 | C2 | C3 | 0.3° | 0.5° |
| C1 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C1 | C2 | H1 | 179.8° | 179.8° |
| C1 | C6 | C5 | H4 | 179.9° | 179.7° |
| C7 | C16 | C15 | H12 | 180.0° | 179.9° |
| C16 | C7 | N | C8 | 173.5° | 179.2° |
| C7 | C16 | C15 | C14 | 179.1° | 179.8° |
| C7 | C16 | C15 | C10 | 0.3° | 0.0° |
| C16 | C7 | C8 | C9 | 2.7° | 0.8° |
| C16 | C7 | N | H11 | 120.6° | 45.7° |
| C16 | C7 | C8 | H14 | 177.2° | 180.0° |
| C15 | C16 | C7 | N | 170.7° | 179.7° |
| C16 | C15 | C14 | C10 | 179.3° | 179.8° |
| C16 | C15 | C14 | C13 | 179.6° | 179.7° |
| C15 | C16 | C7 | C8 | 2.5° | 0.5° |
| C16 | C15 | C10 | C9 | 1.8° | 0.2° |
| C16 | C15 | C10 | N1 | 177.7° | 179.7° |
| C16 | C15 | C14 | H2 | 0.4° | 0.2° |
| C2 | C3 | C18 | C4 | 179.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C18 | N2 | 1.1° | 4.8° |
| C2 | C3 | C4 | H3 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | H3 | 179.7° | 180.0° |
| N | C7 | C8 | C9 | 171.1° | 180.0° |
| N | C7 | C16 | H12 | 9.3° | 0.2° |
| N | C7 | C8 | H14 | 8.9° | 0.8° |
| C15 | C14 | C13 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C17 | 175.7° | 179.9° |
| C15 | C14 | C13 | C12 | 2.0° | 0.1° |
| C14 | C15 | C10 | C9 | 178.8° | 180.0° |
| C14 | C15 | C10 | N1 | 1.7° | 0.0° |
| C14 | C15 | C16 | H12 | 0.9° | 0.3° |
| C14 | C13 | C17 | C12 | 177.7° | 180.0° |
| C13 | C14 | C15 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | N1 | 1.8° | 0.1° |
| C14 | C13 | C12 | O3 | 177.3° | 180.0° |
| C14 | C13 | C17 | H15 | 180.0° | 90.0° |
| C14 | C13 | C17 | H16 | 60.0° | 150.0° |
| C14 | C13 | C17 | H17 | 60.0° | 30.0° |
| C17 | C13 | C12 | N1 | 176.0° | 179.9° |
| C17 | C13 | C12 | O3 | 5.0° | 0.0° |
| C17 | C13 | C14 | H2 | 4.3° | 0.0° |
| C13 | C17 | H15 | H16 | 120.0° | 120.0° |
| C13 | C17 | H15 | H17 | 120.0° | 120.0° |
| C13 | C17 | H16 | H17 | 120.0° | 120.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.2° |
| C7 | C8 | C9 | C10 | 0.6° | 0.6° |
| C8 | C7 | N | H11 | 65.9° | 135.0° |
| C8 | C7 | C16 | H12 | 177.5° | 179.4° |
| C7 | C8 | C9 | H13 | 179.4° | 179.4° |
| C15 | C10 | C9 | C8 | 1.7° | 0.0° |
| C15 | C10 | C9 | N1 | 179.5° | 180.0° |
| C15 | C10 | N1 | C12 | 1.8° | 0.0° |
| C15 | C10 | N1 | C11 | 176.0° | 180.0° |
| C10 | C15 | C14 | H2 | 179.8° | 180.0° |
| C10 | C15 | C16 | H12 | 179.7° | 179.9° |
| C15 | C10 | C9 | H13 | 178.3° | 180.0° |
| C13 | C12 | N1 | C10 | 0.1° | 0.1° |
| C13 | C12 | N1 | O3 | 179.1° | 179.9° |
| C13 | C12 | N1 | C11 | 177.8° | 180.0° |
| C12 | C13 | C14 | H2 | 178.1° | 180.0° |
| C12 | C13 | C17 | H15 | 2.3° | 90.0° |
| C12 | C13 | C17 | H16 | 122.4° | 30.0° |
| C12 | C13 | C17 | H17 | 117.7° | 150.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | N1 | 177.8° | 180.0° |
| C18 | C3 | C4 | C5 | 179.4° | 180.0° |
| C18 | C3 | C2 | H1 | 0.4° | 0.1° |
| C18 | C3 | C4 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C18 | N2 | 178.6° | 175.1° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 179.7° | 180.0° |
| C9 | C10 | N1 | C12 | 178.6° | 180.0° |
| C9 | C10 | N1 | C11 | 3.5° | 0.0° |
| C10 | C9 | C8 | H14 | 179.4° | 179.7° |
| C10 | N1 | C12 | C11 | 177.9° | 180.0° |
| C10 | N1 | C12 | O3 | 179.2° | 180.0° |
| C10 | N1 | C11 | H5 | 180.0° | 180.0° |
| C10 | N1 | C11 | H6 | 60.0° | 60.0° |
| C10 | N1 | C11 | H7 | 60.0° | 60.0° |
| N1 | C10 | C9 | H13 | 2.2° | 0.0° |
| C12 | N1 | C11 | H5 | 2.1° | 0.0° |
| C12 | N1 | C11 | H6 | 122.1° | 119.9° |
| C12 | N1 | C11 | H7 | 118.0° | 120.0° |
| O3 | C12 | N1 | C11 | 1.3° | 0.0° |
| N1 | C11 | H5 | H6 | 120.0° | 120.0° |
| N1 | C11 | H5 | H7 | 120.0° | 120.0° |
| N1 | C11 | H6 | H7 | 120.0° | 120.1° |
| H3 | C4 | C5 | H4 | 0.3° | 0.0° |
| H5 | C11 | H6 | H7 | 120.0° | 119.9° |
| H8 | C | H9 | H10 | 120.0° | 120.1° |
| H13 | C9 | C8 | H14 | 0.6° | 0.2° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
