S2Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| O11 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| O13 | C3 | sing | 1.36Å | 1.37Å | |
| O13 | C14 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | doub | 1.37Å | 1.36Å | Aromatic |
| C6 | N10 | doub | 1.34Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| N10 | C9 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | doub | 1.41Å | 1.44Å | Aromatic |
| C9 | C15 | sing | 1.51Å | 1.49Å | |
| C9 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | N16 | sing | 1.38Å | 1.39Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.46Å | |
| C24 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C17 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H45 | sing | 1.08Å | 1.08Å | |
| C23 | H44 | sing | 1.08Å | 1.08Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.09Å | 1.10Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| N16 | H36 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O11 | C2 | 118.1° | 117.0° |
| O11 | C12 | H27 | 109.5° | 109.5° |
| O11 | C12 | H28 | 109.5° | 109.5° |
| O11 | C12 | H29 | 109.5° | 109.4° |
| O11 | C2 | C1 | 125.4° | 119.7° |
| O11 | C2 | C3 | 114.4° | 119.6° |
| C1 | C2 | C3 | 120.2° | 120.7° |
| C2 | C1 | C6 | 120.5° | 119.6° |
| C2 | C1 | H25 | 119.8° | 120.3° |
| C2 | C3 | O13 | 114.6° | 119.6° |
| C2 | C3 | C4 | 120.2° | 120.7° |
| C1 | C6 | N10 | 118.4° | 121.9° |
| C1 | C6 | C5 | 119.2° | 119.4° |
| C6 | C1 | H25 | 119.7° | 120.2° |
| C3 | O13 | C14 | 118.0° | 117.0° |
| O13 | C3 | C4 | 125.2° | 119.6° |
| O13 | C14 | H30 | 109.5° | 109.5° |
| O13 | C14 | H31 | 109.5° | 109.5° |
| O13 | C14 | H32 | 109.5° | 109.5° |
| C3 | C4 | C5 | 120.8° | 119.7° |
| C3 | C4 | H26 | 119.6° | 120.1° |
| N10 | C6 | C5 | 122.4° | 118.7° |
| C6 | N10 | C9 | 116.0° | 120.5° |
| C6 | C5 | C4 | 119.0° | 119.9° |
| C6 | C5 | C7 | 115.7° | 118.2° |
| N10 | C9 | C15 | 116.9° | 118.5° |
| N10 | C9 | N8 | 126.3° | 122.9° |
| C4 | C5 | C7 | 125.3° | 121.9° |
| C5 | C4 | H26 | 119.6° | 120.2° |
| C5 | C7 | N8 | 120.8° | 118.2° |
| C5 | C7 | N16 | 120.8° | 121.0° |
| C15 | C9 | N8 | 116.8° | 118.6° |
| C9 | C15 | H33 | 109.5° | 109.5° |
| C9 | C15 | H34 | 109.5° | 109.5° |
| C9 | C15 | H35 | 109.4° | 109.4° |
| C9 | N8 | C7 | 118.8° | 121.5° |
| N8 | C7 | N16 | 118.4° | 120.8° |
| C7 | N16 | C17 | 123.5° | 120.1° |
| C7 | N16 | H36 | 105.9° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.0° |
| C22 | C23 | C24 | 120.1° | 120.0° |
| C23 | C22 | H43 | 120.2° | 120.0° |
| C22 | C23 | H44 | 119.9° | 120.0° |
| C22 | C21 | C20 | 120.2° | 120.0° |
| C22 | C21 | H42 | 119.9° | 120.0° |
| C21 | C22 | H43 | 120.1° | 120.0° |
| C23 | C24 | C18 | 120.8° | 120.0° |
| C23 | C24 | H45 | 119.6° | 120.0° |
| C24 | C23 | H44 | 119.9° | 120.0° |
| C21 | C20 | C18 | 120.7° | 120.0° |
| C21 | C20 | H41 | 119.7° | 120.0° |
| C20 | C21 | H42 | 119.9° | 120.0° |
| N16 | C17 | C18 | 109.2° | 109.5° |
| N16 | C17 | C19 | 109.0° | 109.5° |
| N16 | C17 | H37 | 109.1° | 109.4° |
| C17 | N16 | H36 | 105.8° | 119.9° |
| C24 | C18 | C20 | 118.4° | 120.0° |
| C24 | C18 | C17 | 120.8° | 120.0° |
| C18 | C24 | H45 | 119.6° | 120.0° |
| C20 | C18 | C17 | 120.8° | 120.0° |
| C18 | C20 | H41 | 119.6° | 120.0° |
| C18 | C17 | C19 | 112.8° | 109.5° |
| C18 | C17 | H37 | 108.4° | 109.5° |
| C19 | C17 | H37 | 108.3° | 109.5° |
| C17 | C19 | H40 | 109.5° | 109.5° |
| C17 | C19 | H38 | 109.5° | 109.5° |
| C17 | C19 | H39 | 109.5° | 109.5° |
| H33 | C15 | H34 | 109.5° | 109.5° |
| H33 | C15 | H35 | 109.5° | 109.5° |
| H34 | C15 | H35 | 109.5° | 109.5° |
| H40 | C19 | H38 | 109.4° | 109.5° |
| H40 | C19 | H39 | 109.5° | 109.5° |
| H38 | C19 | H39 | 109.5° | 109.4° |
| H30 | C14 | H31 | 109.4° | 109.5° |
| H30 | C14 | H32 | 109.5° | 109.4° |
| H31 | C14 | H32 | 109.5° | 109.4° |
| H27 | C12 | H28 | 109.5° | 109.5° |
| H27 | C12 | H29 | 109.4° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | O11 | C2 | C1 | 4.7° | 0.1° |
| C12 | O11 | C2 | C3 | 176.7° | 179.7° |
| O11 | C12 | H27 | H28 | 120.0° | 120.1° |
| O11 | C12 | H27 | H29 | 120.0° | 120.0° |
| O11 | C12 | H28 | H29 | 120.0° | 119.9° |
| O11 | C2 | C1 | C3 | 178.6° | 179.8° |
| O11 | C2 | C1 | C6 | 178.3° | 179.9° |
| O11 | C2 | C3 | O13 | 0.9° | 0.2° |
| O11 | C2 | C3 | C4 | 178.3° | 179.6° |
| O11 | C2 | C1 | H25 | 1.7° | 0.0° |
| C2 | O11 | C12 | H27 | 180.0° | 60.1° |
| C2 | O11 | C12 | H28 | 60.0° | 60.0° |
| C2 | O11 | C12 | H29 | 60.0° | 179.9° |
| C2 | C1 | C6 | H25 | 180.0° | 179.9° |
| C1 | C2 | C3 | O13 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C2 | C1 | C6 | N10 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.2° | 0.3° |
| C2 | C3 | O13 | C4 | 179.1° | 179.4° |
| C2 | C3 | O13 | C14 | 179.5° | 179.5° |
| C2 | C3 | C4 | C5 | 1.5° | 0.6° |
| C2 | C3 | C4 | H26 | 178.5° | 179.7° |
| C3 | C2 | C1 | H25 | 179.8° | 179.8° |
| C1 | C6 | N10 | C5 | 178.7° | 179.9° |
| C1 | C6 | N10 | C9 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.1° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| O13 | C3 | C4 | C5 | 179.4° | 180.0° |
| O13 | C3 | C4 | H26 | 0.6° | 0.3° |
| C3 | O13 | C14 | H30 | 180.0° | 180.0° |
| C3 | O13 | C14 | H31 | 60.0° | 60.0° |
| C3 | O13 | C14 | H32 | 60.0° | 60.0° |
| C14 | O13 | C3 | C4 | 0.3° | 0.0° |
| O13 | C14 | H30 | H31 | 120.0° | 120.1° |
| O13 | C14 | H30 | H32 | 120.0° | 120.0° |
| O13 | C14 | H31 | H32 | 120.0° | 120.0° |
| C3 | C4 | C5 | C6 | 2.3° | 0.4° |
| C3 | C4 | C5 | H26 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| N10 | C6 | C5 | C4 | 179.2° | 180.0° |
| N10 | C6 | C5 | C7 | 1.1° | 0.1° |
| C6 | N10 | C9 | C15 | 179.3° | 180.0° |
| C6 | N10 | C9 | N8 | 1.5° | 0.0° |
| N10 | C6 | C1 | H25 | 0.1° | 0.1° |
| C5 | C6 | N10 | C9 | 0.8° | 0.1° |
| C6 | C5 | C4 | C7 | 177.8° | 179.9° |
| C6 | C5 | C7 | N8 | 2.1° | 0.0° |
| C6 | C5 | C7 | N16 | 179.5° | 179.9° |
| C6 | C5 | C4 | H26 | 177.7° | 180.0° |
| C5 | C6 | C1 | H25 | 178.9° | 180.0° |
| N10 | C9 | C15 | N8 | 179.3° | 180.0° |
| N10 | C9 | N8 | C7 | 2.5° | 0.0° |
| N10 | C9 | C15 | H33 | 0.0° | 90.0° |
| N10 | C9 | C15 | H34 | 120.0° | 30.1° |
| N10 | C9 | C15 | H35 | 120.0° | 150.0° |
| C4 | C5 | C7 | N8 | 180.0° | 179.9° |
| C4 | C5 | C7 | N16 | 1.6° | 0.0° |
| C5 | C7 | N8 | C9 | 2.7° | 0.0° |
| C5 | C7 | N8 | N16 | 178.4° | 180.0° |
| C5 | C7 | N16 | C17 | 178.7° | 180.0° |
| C7 | C5 | C4 | H26 | 0.2° | 0.1° |
| C5 | C7 | N16 | H36 | 56.8° | 0.0° |
| C15 | C9 | N8 | C7 | 178.3° | 179.9° |
| C9 | C15 | H33 | H34 | 120.0° | 120.0° |
| C9 | C15 | H33 | H35 | 120.0° | 119.9° |
| C9 | C15 | H34 | H35 | 120.0° | 119.9° |
| C9 | N8 | C7 | N16 | 178.8° | 180.0° |
| N8 | C9 | C15 | H33 | 179.3° | 90.0° |
| N8 | C9 | C15 | H34 | 59.3° | 150.0° |
| N8 | C9 | C15 | H35 | 60.7° | 30.0° |
| N8 | C7 | N16 | C17 | 0.3° | 0.1° |
| N8 | C7 | N16 | H36 | 121.7° | 180.0° |
| C7 | N16 | C17 | H36 | 121.9° | 179.9° |
| C7 | N16 | C17 | C18 | 96.3° | 155.0° |
| C7 | N16 | C17 | C19 | 140.1° | 85.0° |
| C7 | N16 | C17 | H37 | 22.0° | 35.0° |
| C23 | C22 | C21 | H43 | 180.0° | 180.0° |
| C22 | C23 | C24 | H44 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.9° | 0.1° |
| C22 | C23 | C24 | C18 | 1.8° | 0.1° |
| C23 | C22 | C21 | H42 | 179.1° | 180.0° |
| C22 | C23 | C24 | H45 | 178.2° | 180.0° |
| C21 | C22 | C23 | C24 | 0.9° | 0.1° |
| C22 | C21 | C20 | H42 | 180.0° | 180.0° |
| C22 | C21 | C20 | C18 | 1.8° | 0.1° |
| C22 | C21 | C20 | H41 | 178.2° | 179.7° |
| C21 | C22 | C23 | H44 | 179.1° | 180.0° |
| C23 | C24 | C18 | H45 | 180.0° | 180.0° |
| C23 | C24 | C18 | C20 | 0.9° | 0.1° |
| C23 | C24 | C18 | C17 | 177.0° | 179.7° |
| C24 | C23 | C22 | H43 | 179.1° | 180.0° |
| C21 | C20 | C18 | C24 | 0.9° | 0.1° |
| C21 | C20 | C18 | H41 | 180.0° | 179.7° |
| C21 | C20 | C18 | C17 | 178.8° | 179.7° |
| C20 | C21 | C22 | H43 | 179.1° | 180.0° |
| N16 | C17 | C18 | C24 | 59.1° | 39.8° |
| N16 | C17 | C18 | C20 | 118.8° | 140.0° |
| N16 | C17 | C18 | C19 | 121.4° | 120.0° |
| N16 | C17 | C18 | H37 | 118.7° | 119.9° |
| N16 | C17 | C19 | H37 | 118.6° | 119.9° |
| N16 | C17 | C19 | H40 | 180.0° | 60.1° |
| N16 | C17 | C19 | H38 | 60.0° | 60.0° |
| N16 | C17 | C19 | H39 | 60.0° | 179.9° |
| C24 | C18 | C20 | C17 | 177.9° | 179.8° |
| C24 | C18 | C17 | C19 | 62.3° | 80.2° |
| C24 | C18 | C17 | H37 | 177.8° | 159.7° |
| C24 | C18 | C20 | H41 | 179.1° | 179.7° |
| C18 | C24 | C23 | H44 | 178.2° | 180.0° |
| C20 | C18 | C17 | C19 | 119.8° | 100.0° |
| C20 | C18 | C17 | H37 | 0.1° | 20.1° |
| C18 | C20 | C21 | H42 | 178.2° | 180.0° |
| C20 | C18 | C24 | H45 | 179.1° | 180.0° |
| C18 | C17 | C19 | H37 | 119.9° | 120.0° |
| C17 | C18 | C20 | H41 | 1.2° | 0.1° |
| C17 | C18 | C24 | H45 | 3.0° | 0.2° |
| C18 | C17 | C19 | H40 | 58.5° | 60.0° |
| C18 | C17 | C19 | H38 | 61.5° | 179.9° |
| C18 | C17 | C19 | H39 | 178.5° | 60.0° |
| C18 | C17 | N16 | H36 | 25.7° | 25.1° |
| C17 | C19 | H40 | H38 | 120.0° | 120.1° |
| C17 | C19 | H40 | H39 | 120.0° | 120.0° |
| C17 | C19 | H38 | H39 | 120.0° | 120.0° |
| C19 | C17 | N16 | H36 | 98.0° | 95.0° |
| H33 | C15 | H34 | H35 | 120.0° | 120.0° |
| H37 | C17 | C19 | H40 | 61.5° | 180.0° |
| H37 | C17 | C19 | H38 | 178.6° | 59.9° |
| H37 | C17 | C19 | H39 | 58.6° | 60.0° |
| H37 | C17 | N16 | H36 | 144.0° | 145.0° |
| H41 | C20 | C21 | H42 | 1.8° | 0.3° |
| H42 | C21 | C22 | H43 | 0.9° | 0.0° |
| H43 | C22 | C23 | H44 | 0.9° | 0.1° |
| H45 | C24 | C23 | H44 | 1.8° | 0.1° |
| H40 | C19 | H38 | H39 | 120.0° | 120.0° |
| H30 | C14 | H31 | H32 | 120.0° | 119.9° |
| H27 | C12 | H28 | H29 | 120.0° | 120.0° |
