S40
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C12 | sing | 1.40Å | 1.47Å | |
| N16 | S17 | sing | 1.66Å | 1.72Å | |
| C35 | C13 | sing | 1.51Å | 1.54Å | |
| O27 | S17 | doub | 1.42Å | 1.47Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| S17 | O28 | doub | 1.42Å | 1.47Å | |
| S17 | C18 | sing | 1.76Å | 1.83Å | |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.54Å | |
| C9 | O26 | doub | 1.22Å | 1.19Å | |
| C9 | N8 | sing | 1.35Å | 1.47Å | |
| N8 | C7 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.55Å | |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C44 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | N6 | doub | 1.32Å | 1.36Å | Aromatic |
| C46 | C44 | sing | 1.53Å | 1.56Å | |
| C46 | C45 | sing | 1.53Å | 1.49Å | |
| C44 | C45 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N6 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C35 | H10 | sing | 1.09Å | 1.10Å | |
| C35 | H11 | sing | 1.09Å | 1.10Å | |
| C35 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C44 | H14 | sing | 1.09Å | 1.10Å | |
| C45 | H15 | sing | 1.09Å | 1.10Å | |
| C45 | H16 | sing | 1.09Å | 1.10Å | |
| C46 | H17 | sing | 1.09Å | 1.10Å | |
| C46 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| N16 | H22 | sing | 0.97Å | 1.00Å | |
| N8 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N16 | S17 | 120.0° | 120.0° |
| N16 | C12 | C13 | 120.0° | 120.0° |
| N16 | C12 | C11 | 120.0° | 120.0° |
| C12 | N16 | H22 | 106.8° | 120.0° |
| N16 | S17 | O27 | 111.2° | 106.4° |
| N16 | S17 | O28 | 111.3° | 106.4° |
| N16 | S17 | C18 | 110.2° | 107.2° |
| S17 | N16 | H22 | 106.8° | 119.9° |
| C35 | C13 | C12 | 120.0° | 119.9° |
| C35 | C13 | C14 | 120.0° | 119.9° |
| C13 | C35 | H10 | 109.5° | 109.4° |
| C13 | C35 | H11 | 109.5° | 109.5° |
| C13 | C35 | H12 | 109.5° | 109.5° |
| O27 | S17 | O28 | 101.2° | 123.2° |
| O27 | S17 | C18 | 111.3° | 106.4° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.2° |
| C12 | C11 | C10 | 119.9° | 119.8° |
| C12 | C11 | H2 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.0° | 120.2° |
| C13 | C14 | H3 | 120.0° | 119.9° |
| C11 | C10 | C15 | 120.0° | 119.8° |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C10 | C11 | H2 | 120.1° | 120.1° |
| C14 | C15 | C10 | 120.1° | 120.0° |
| C15 | C14 | H3 | 120.0° | 119.9° |
| C14 | C15 | H4 | 120.0° | 120.0° |
| O28 | S17 | C18 | 111.3° | 106.4° |
| S17 | C18 | C19 | 120.0° | 120.0° |
| S17 | C18 | C23 | 120.0° | 120.0° |
| C15 | C10 | C9 | 120.1° | 120.1° |
| C10 | C15 | H4 | 119.9° | 120.0° |
| C10 | C9 | O26 | 120.1° | 120.0° |
| C10 | C9 | N8 | 119.9° | 120.0° |
| O26 | C9 | N8 | 120.0° | 120.0° |
| C9 | N8 | C7 | 120.0° | 120.0° |
| C9 | N8 | H23 | 120.0° | 120.0° |
| N8 | C7 | C2 | 109.2° | 109.5° |
| N8 | C7 | H20 | 109.5° | 109.5° |
| N8 | C7 | H21 | 109.5° | 109.4° |
| C7 | N8 | H23 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | C23 | 120.0° | 120.0° |
| C18 | C19 | H5 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.0° |
| C20 | C19 | H5 | 120.0° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| C7 | C2 | C3 | 120.0° | 120.5° |
| C7 | C2 | C1 | 120.0° | 120.4° |
| C2 | C7 | H20 | 109.6° | 109.5° |
| C2 | C7 | H21 | 109.5° | 109.4° |
| C18 | C23 | C22 | 119.9° | 120.0° |
| C18 | C23 | H8 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | C44 | 120.1° | 120.0° |
| C21 | C20 | H6 | 120.0° | 120.0° |
| C23 | C22 | C21 | 120.0° | 119.9° |
| C23 | C22 | H7 | 120.0° | 120.0° |
| C22 | C23 | H8 | 120.0° | 119.9° |
| C3 | C2 | C1 | 120.0° | 119.2° |
| C2 | C3 | C4 | 119.9° | 118.5° |
| C2 | C3 | H9 | 120.0° | 120.8° |
| C2 | C1 | N6 | 119.9° | 120.7° |
| C2 | C1 | H1 | 120.0° | 119.7° |
| C22 | C21 | C44 | 120.0° | 119.9° |
| C21 | C22 | H7 | 120.0° | 120.0° |
| C21 | C44 | C46 | 131.8° | 117.6° |
| C21 | C44 | C45 | 130.6° | 117.5° |
| C21 | C44 | H14 | 109.3° | 115.5° |
| C3 | C4 | C5 | 119.9° | 119.1° |
| C4 | C3 | H9 | 120.0° | 120.8° |
| C3 | C4 | H13 | 120.0° | 120.5° |
| C1 | N6 | C5 | 120.2° | 121.7° |
| N6 | C1 | H1 | 120.0° | 119.6° |
| C44 | C46 | C45 | 60.9° | 60.0° |
| C46 | C44 | C45 | 57.4° | 60.0° |
| C46 | C44 | H14 | 109.1° | 117.5° |
| C44 | C46 | H17 | 119.8° | 117.5° |
| C44 | C46 | H18 | 119.9° | 117.5° |
| C46 | C45 | C44 | 61.7° | 60.0° |
| C46 | C45 | H15 | 119.7° | 117.5° |
| C46 | C45 | H16 | 119.7° | 117.5° |
| C45 | C46 | H17 | 119.8° | 117.5° |
| C45 | C46 | H18 | 119.8° | 117.5° |
| C45 | C44 | H14 | 109.2° | 117.5° |
| C44 | C45 | H15 | 119.7° | 117.6° |
| C44 | C45 | H16 | 119.7° | 117.5° |
| C4 | C5 | N6 | 120.0° | 120.8° |
| C5 | C4 | H13 | 120.0° | 120.4° |
| C4 | C5 | H19 | 120.0° | 119.6° |
| N6 | C5 | H19 | 120.0° | 119.6° |
| H10 | C35 | H11 | 109.4° | 109.4° |
| H10 | C35 | H12 | 109.5° | 109.4° |
| H11 | C35 | H12 | 109.5° | 109.5° |
| H15 | C45 | H16 | 109.4° | 115.5° |
| H17 | C46 | H18 | 109.5° | 115.5° |
| H20 | C7 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N16 | S17 | H22 | 121.5° | 180.0° |
| N16 | C12 | C13 | C35 | 0.0° | 0.1° |
| C12 | N16 | S17 | O27 | 177.0° | 53.1° |
| N16 | C12 | C13 | C11 | 179.9° | 180.0° |
| N16 | C12 | C13 | C14 | 180.0° | 179.9° |
| N16 | C12 | C11 | C10 | 180.0° | 180.0° |
| C12 | N16 | S17 | O28 | 64.9° | 173.9° |
| C12 | N16 | S17 | C18 | 59.1° | 60.4° |
| N16 | C12 | C11 | H2 | 0.0° | 0.1° |
| N16 | S17 | O27 | O28 | 118.3° | 123.0° |
| N16 | S17 | O27 | C18 | 123.3° | 114.1° |
| S17 | N16 | C12 | C13 | 94.9° | 144.4° |
| S17 | N16 | C12 | C11 | 85.2° | 35.5° |
| N16 | S17 | O28 | C18 | 123.4° | 114.1° |
| N16 | S17 | C18 | C19 | 110.5° | 89.7° |
| N16 | S17 | C18 | C23 | 69.5° | 90.0° |
| C35 | C13 | C12 | C14 | 180.0° | 179.9° |
| C35 | C13 | C12 | C11 | 180.0° | 180.0° |
| C35 | C13 | C14 | C15 | 180.0° | 180.0° |
| C35 | C13 | C14 | H3 | 0.0° | 0.1° |
| C13 | C35 | H10 | H11 | 120.0° | 120.0° |
| C13 | C35 | H10 | H12 | 120.0° | 120.0° |
| C13 | C35 | H11 | H12 | 120.0° | 120.1° |
| O27 | S17 | O28 | C18 | 118.4° | 122.9° |
| O27 | S17 | C18 | C19 | 13.4° | 23.8° |
| O27 | S17 | C18 | C23 | 166.6° | 156.5° |
| O27 | S17 | N16 | H22 | 55.5° | 126.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.1° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H2 | 179.9° | 180.0° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C12 | C13 | C35 | H10 | 90.0° | 90.0° |
| C12 | C13 | C35 | H11 | 150.0° | 150.0° |
| C12 | C13 | C35 | H12 | 30.0° | 29.9° |
| C13 | C12 | N16 | H22 | 143.6° | 35.6° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | C15 | 0.0° | 0.0° |
| C12 | C11 | C10 | C9 | 180.0° | 179.7° |
| C11 | C12 | N16 | H22 | 36.3° | 144.5° |
| C13 | C14 | C15 | H3 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.0° | 0.1° |
| C13 | C14 | C15 | H4 | 179.9° | 179.7° |
| C14 | C13 | C35 | H10 | 90.0° | 90.1° |
| C14 | C13 | C35 | H11 | 30.0° | 29.9° |
| C14 | C13 | C35 | H12 | 150.0° | 149.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.1° |
| C11 | C10 | C15 | C9 | 180.0° | 179.7° |
| C11 | C10 | C9 | O26 | 158.8° | 0.3° |
| C11 | C10 | C9 | N8 | 21.3° | 179.7° |
| C11 | C10 | C15 | H4 | 180.0° | 179.7° |
| C14 | C15 | C10 | H4 | 180.0° | 179.8° |
| C14 | C15 | C10 | C9 | 180.0° | 179.8° |
| O28 | S17 | C18 | C19 | 125.5° | 156.7° |
| O28 | S17 | C18 | C23 | 54.5° | 23.6° |
| O28 | S17 | N16 | H22 | 56.6° | 6.1° |
| S17 | C18 | C19 | C23 | 180.0° | 179.7° |
| S17 | C18 | C19 | C20 | 180.0° | 179.7° |
| S17 | C18 | C23 | C22 | 180.0° | 179.6° |
| S17 | C18 | C19 | H5 | 0.0° | 0.3° |
| S17 | C18 | C23 | H8 | 0.1° | 0.3° |
| C18 | S17 | N16 | H22 | 179.4° | 119.6° |
| C15 | C10 | C9 | O26 | 21.2° | 180.0° |
| C15 | C10 | C9 | N8 | 158.7° | 0.0° |
| C15 | C10 | C11 | H2 | 179.9° | 179.9° |
| C10 | C15 | C14 | H3 | 180.0° | 180.0° |
| C10 | C9 | O26 | N8 | 180.0° | 180.0° |
| C10 | C9 | N8 | C7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H2 | 0.1° | 0.4° |
| C9 | C10 | C15 | H4 | 0.0° | 0.0° |
| C10 | C9 | N8 | H23 | 0.1° | 0.1° |
| O26 | C9 | N8 | C7 | 0.1° | 0.0° |
| O26 | C9 | N8 | H23 | 180.0° | 180.0° |
| C9 | N8 | C7 | H23 | 180.0° | 179.9° |
| C9 | N8 | C7 | C2 | 100.7° | 180.0° |
| C9 | N8 | C7 | H20 | 19.3° | 60.0° |
| C9 | N8 | C7 | H21 | 139.4° | 60.1° |
| N8 | C7 | C2 | H20 | 119.9° | 120.0° |
| N8 | C7 | C2 | H21 | 119.9° | 119.9° |
| N8 | C7 | C2 | C3 | 68.2° | 89.9° |
| N8 | C7 | C2 | C1 | 111.7° | 90.0° |
| N8 | C7 | H20 | H21 | 120.1° | 120.0° |
| C18 | C19 | C20 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C19 | C18 | C23 | C22 | 0.0° | 0.1° |
| C18 | C19 | C20 | H6 | 179.9° | 180.0° |
| C19 | C18 | C23 | H8 | 179.9° | 180.0° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | C44 | 180.0° | 180.0° |
| C7 | C2 | C3 | C1 | 179.9° | 179.9° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C2 | C1 | N6 | 180.0° | 180.0° |
| C7 | C2 | C1 | H1 | 0.0° | 0.4° |
| C7 | C2 | C3 | H9 | 0.0° | 0.1° |
| C2 | C7 | H20 | H21 | 120.2° | 120.0° |
| C2 | C7 | N8 | H23 | 79.3° | 0.1° |
| C18 | C23 | C22 | H8 | 180.0° | 179.9° |
| C18 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C18 | C19 | H5 | 180.0° | 180.0° |
| C18 | C23 | C22 | H7 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C20 | C21 | C22 | C44 | 180.0° | 179.9° |
| C20 | C21 | C44 | C46 | 30.2° | 171.4° |
| C20 | C21 | C44 | C45 | 49.1° | 120.0° |
| C21 | C20 | C19 | H5 | 180.0° | 180.0° |
| C20 | C21 | C22 | H7 | 179.9° | 179.9° |
| C20 | C21 | C44 | H14 | 171.4° | 25.6° |
| C23 | C22 | C21 | H7 | 180.0° | 179.9° |
| C23 | C22 | C21 | C44 | 180.0° | 179.9° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | N6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H13 | 179.9° | 180.0° |
| C3 | C2 | C7 | H20 | 171.9° | 150.0° |
| C3 | C2 | C7 | H21 | 51.7° | 30.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | N6 | H1 | 180.0° | 179.7° |
| C2 | C1 | N6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H9 | 179.9° | 180.0° |
| C1 | C2 | C7 | H20 | 8.2° | 30.1° |
| C1 | C2 | C7 | H21 | 128.4° | 150.1° |
| C22 | C21 | C44 | C46 | 149.8° | 8.6° |
| C22 | C21 | C44 | C45 | 130.9° | 60.0° |
| C22 | C21 | C20 | H6 | 179.9° | 180.0° |
| C21 | C22 | C23 | H8 | 179.9° | 180.0° |
| C22 | C21 | C44 | H14 | 8.7° | 154.3° |
| C21 | C44 | C46 | C45 | 117.7° | 107.5° |
| C21 | C44 | C46 | H14 | 141.2° | 145.0° |
| C21 | C44 | C45 | H14 | 139.5° | 145.0° |
| C44 | C21 | C20 | H6 | 0.1° | 0.1° |
| C44 | C21 | C22 | H7 | 0.1° | 0.0° |
| C21 | C44 | C45 | H15 | 9.7° | 145.0° |
| C21 | C44 | C45 | H16 | 130.5° | 0.0° |
| C21 | C44 | C46 | H17 | 8.0° | 0.0° |
| C21 | C44 | C46 | H18 | 132.6° | 145.0° |
| C3 | C4 | C5 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H19 | 179.9° | 180.0° |
| C1 | N6 | C5 | C4 | 0.1° | 0.0° |
| C1 | N6 | C5 | H19 | 180.0° | 180.0° |
| C44 | C46 | C45 | H17 | 109.7° | 107.4° |
| C44 | C46 | C45 | H18 | 109.7° | 107.5° |
| C46 | C44 | C45 | H14 | 100.9° | 107.5° |
| C44 | C46 | C45 | H15 | 109.9° | 107.6° |
| C44 | C46 | C45 | H16 | 109.9° | 107.5° |
| C44 | C46 | H17 | H18 | 144.2° | 145.6° |
| C46 | C45 | H15 | H16 | 143.8° | 145.7° |
| C45 | C46 | H17 | H18 | 144.2° | 145.8° |
| C44 | C45 | H15 | H16 | 143.8° | 145.7° |
| C4 | C5 | N6 | H19 | 180.0° | 180.0° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| C5 | N6 | C1 | H1 | 179.9° | 179.7° |
| N6 | C5 | C4 | H13 | 179.9° | 180.0° |
| H3 | C14 | C15 | H4 | 0.0° | 0.3° |
| H5 | C19 | C20 | H6 | 0.1° | 0.0° |
| H7 | C22 | C23 | H8 | 0.1° | 0.1° |
| H9 | C3 | C4 | H13 | 0.1° | 0.1° |
| H10 | C35 | H11 | H12 | 120.0° | 120.0° |
| H13 | C4 | C5 | H19 | 0.1° | 0.0° |
| H14 | C44 | C45 | H15 | 149.2° | 0.0° |
| H14 | C44 | C45 | H16 | 9.0° | 145.0° |
| H14 | C44 | C46 | H17 | 149.2° | 145.0° |
| H14 | C44 | C46 | H18 | 8.6° | 0.0° |
| H15 | C45 | C46 | H17 | 0.2° | 145.0° |
| H15 | C45 | C46 | H18 | 140.3° | 0.1° |
| H16 | C45 | C46 | H17 | 140.4° | 0.0° |
| H16 | C45 | C46 | H18 | 0.2° | 145.0° |
| H20 | C7 | N8 | H23 | 160.7° | 120.0° |
| H21 | C7 | N8 | H23 | 40.6° | 120.0° |
