3SH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| N9 | C1 | sing | 1.40Å | 1.35Å | |
| N9 | C10 | sing | 1.38Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| N14 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N14 | C13 | sing | 1.32Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | S11 | sing | 1.71Å | 1.69Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.35Å | Aromatic |
| C5 | CL8 | sing | 1.74Å | 1.83Å | |
| C15 | C13 | sing | 1.48Å | 1.47Å | |
| C15 | C20 | doub | 1.40Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.51Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.68Å | Aromatic |
| C12 | C21 | sing | 1.41Å | 1.54Å | |
| C21 | O23 | sing | 1.35Å | 1.44Å | |
| C21 | O22 | doub | 1.22Å | 1.24Å | |
| O23 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 118.0° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.0° |
| C3 | C2 | H1 | 121.0° | 119.9° |
| C2 | C3 | H2 | 119.2° | 120.0° |
| C2 | C1 | N9 | 124.1° | 120.1° |
| C2 | C1 | C6 | 117.7° | 119.9° |
| C1 | C2 | H1 | 121.0° | 120.1° |
| C3 | C4 | C7 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C4 | C3 | H2 | 119.2° | 119.9° |
| C16 | C17 | C18 | 118.1° | 120.1° |
| C17 | C16 | C15 | 120.8° | 119.9° |
| C17 | C16 | H8 | 119.6° | 120.1° |
| C16 | C17 | H9 | 121.0° | 119.9° |
| C17 | C18 | C19 | 121.0° | 120.3° |
| C18 | C17 | H9 | 121.0° | 119.9° |
| C17 | C18 | H10 | 119.5° | 119.8° |
| C1 | N9 | C10 | 124.1° | 120.0° |
| N9 | C1 | C6 | 118.1° | 120.0° |
| C1 | N9 | H7 | 117.9° | 120.0° |
| N9 | C10 | N14 | 125.4° | 124.6° |
| N9 | C10 | S11 | 128.0° | 124.5° |
| C10 | N9 | H7 | 117.9° | 120.0° |
| C1 | C6 | C5 | 127.0° | 119.9° |
| C1 | C6 | H3 | 116.5° | 120.1° |
| C16 | C15 | C13 | 114.5° | 120.1° |
| C16 | C15 | C20 | 120.7° | 119.7° |
| C15 | C16 | H8 | 119.6° | 120.1° |
| C7 | C4 | C5 | 119.5° | 119.9° |
| C4 | C7 | H4 | 109.5° | 109.5° |
| C4 | C7 | H5 | 109.5° | 109.5° |
| C4 | C7 | H6 | 109.5° | 109.5° |
| C4 | C5 | C6 | 114.7° | 120.1° |
| C4 | C5 | CL8 | 129.4° | 120.0° |
| C10 | N14 | C13 | 117.4° | 117.3° |
| N14 | C10 | S11 | 106.6° | 110.9° |
| N14 | C13 | C15 | 113.5° | 123.2° |
| N14 | C13 | C12 | 113.1° | 113.6° |
| C18 | C19 | C20 | 121.5° | 120.2° |
| C19 | C18 | H10 | 119.5° | 119.9° |
| C18 | C19 | H11 | 119.3° | 119.9° |
| C10 | S11 | C12 | 100.8° | 90.6° |
| C6 | C5 | CL8 | 115.9° | 120.0° |
| C5 | C6 | H3 | 116.5° | 120.1° |
| C13 | C15 | C20 | 124.6° | 120.1° |
| C15 | C13 | C12 | 133.3° | 123.2° |
| C15 | C20 | C19 | 117.8° | 119.8° |
| C15 | C20 | H12 | 121.1° | 120.1° |
| C13 | C12 | S11 | 102.1° | 107.7° |
| C13 | C12 | C21 | 146.7° | 126.2° |
| C20 | C19 | H11 | 119.3° | 119.9° |
| C19 | C20 | H12 | 121.1° | 120.1° |
| S11 | C12 | C21 | 111.1° | 126.1° |
| C12 | C21 | O23 | 115.3° | 120.0° |
| C12 | C21 | O22 | 131.9° | 120.0° |
| O23 | C21 | O22 | 112.5° | 120.0° |
| C21 | O23 | C24 | 118.8° | 117.0° |
| O23 | C24 | C25 | 110.8° | 109.5° |
| O23 | C24 | H13 | 109.1° | 109.5° |
| O23 | C24 | H14 | 109.2° | 109.5° |
| C25 | C24 | H13 | 109.1° | 109.5° |
| C25 | C24 | H14 | 109.1° | 109.4° |
| C24 | C25 | H15 | 109.5° | 109.5° |
| C24 | C25 | H16 | 109.4° | 109.4° |
| C24 | C25 | H17 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H17 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N9 | 175.9° | 179.7° |
| C3 | C2 | C1 | C6 | 1.7° | 0.0° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C2 | C1 | N9 | C6 | 177.5° | 179.7° |
| C2 | C1 | N9 | C10 | 141.9° | 143.2° |
| C2 | C1 | C6 | C5 | 2.4° | 0.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C6 | H3 | 177.6° | 180.0° |
| C2 | C1 | N9 | H7 | 38.1° | 36.8° |
| C3 | C4 | C7 | C5 | 179.6° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | CL8 | 178.4° | 179.9° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C3 | C4 | C7 | H4 | 90.2° | 90.0° |
| C3 | C4 | C7 | H5 | 149.8° | 150.0° |
| C3 | C4 | C7 | H6 | 29.8° | 30.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.4° | 0.0° |
| C17 | C16 | C15 | C13 | 179.4° | 180.0° |
| C17 | C16 | C15 | C20 | 4.8° | 0.3° |
| C16 | C17 | C18 | H10 | 178.6° | 180.0° |
| C18 | C17 | C16 | C15 | 2.2° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.5° | 0.2° |
| C18 | C17 | C16 | H8 | 177.8° | 179.9° |
| C17 | C18 | C19 | H11 | 177.5° | 179.9° |
| C1 | N9 | C10 | H7 | 180.0° | 180.0° |
| C1 | N9 | C10 | N14 | 152.6° | 173.7° |
| C1 | N9 | C10 | S11 | 29.4° | 6.6° |
| N9 | C1 | C6 | C5 | 175.3° | 179.7° |
| N9 | C1 | C2 | H1 | 4.1° | 0.3° |
| N9 | C1 | C6 | H3 | 4.7° | 0.3° |
| C10 | N9 | C1 | C6 | 35.7° | 36.5° |
| N9 | C10 | N14 | S11 | 178.4° | 179.7° |
| N9 | C10 | N14 | C13 | 177.3° | 179.8° |
| N9 | C10 | S11 | C12 | 177.1° | 179.9° |
| C1 | C6 | C5 | C4 | 1.8° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | CL8 | 180.0° | 180.0° |
| C6 | C1 | C2 | H1 | 178.3° | 180.0° |
| C6 | C1 | N9 | H7 | 144.3° | 143.4° |
| C16 | C15 | C13 | N14 | 6.5° | 133.5° |
| C16 | C15 | C13 | C20 | 174.4° | 179.7° |
| C16 | C15 | C13 | C12 | 175.9° | 46.3° |
| C16 | C15 | C20 | C19 | 3.6° | 0.6° |
| C15 | C16 | C17 | H9 | 177.9° | 180.0° |
| C16 | C15 | C20 | H12 | 176.4° | 179.7° |
| C7 | C4 | C5 | C6 | 179.1° | 180.0° |
| C7 | C4 | C5 | CL8 | 1.2° | 0.0° |
| C7 | C4 | C3 | H2 | 0.5° | 0.0° |
| C4 | C7 | H4 | H5 | 120.0° | 120.0° |
| C4 | C7 | H4 | H6 | 120.0° | 120.0° |
| C4 | C7 | H5 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | CL8 | 178.2° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H3 | 178.2° | 180.0° |
| C5 | C4 | C7 | H4 | 90.2° | 90.0° |
| C5 | C4 | C7 | H5 | 29.8° | 30.0° |
| C5 | C4 | C7 | H6 | 149.8° | 149.9° |
| C10 | N14 | C13 | C15 | 177.6° | 179.8° |
| C10 | N14 | C13 | C12 | 0.5° | 0.5° |
| N14 | C10 | S11 | C12 | 1.2° | 0.2° |
| N14 | C10 | N9 | H7 | 27.4° | 6.3° |
| C13 | N14 | C10 | S11 | 1.1° | 0.4° |
| N14 | C13 | C15 | C12 | 177.6° | 179.8° |
| N14 | C13 | C15 | C20 | 167.9° | 46.2° |
| N14 | C13 | C12 | S11 | 0.4° | 0.3° |
| N14 | C13 | C12 | C21 | 176.2° | 179.8° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C18 | C19 | C20 | H11 | 180.0° | 179.8° |
| C19 | C18 | C17 | H9 | 178.6° | 180.0° |
| C18 | C19 | C20 | H12 | 179.9° | 179.7° |
| C10 | S11 | C12 | C13 | 0.9° | 0.0° |
| C10 | S11 | C12 | C21 | 177.1° | 180.0° |
| S11 | C10 | N9 | H7 | 150.6° | 173.5° |
| CL8 | C5 | C6 | H3 | 0.1° | 0.1° |
| C13 | C15 | C20 | C19 | 177.7° | 179.7° |
| C15 | C13 | C12 | S11 | 178.0° | 180.0° |
| C15 | C13 | C12 | C21 | 1.4° | 0.0° |
| C13 | C15 | C16 | H8 | 0.6° | 0.1° |
| C13 | C15 | C20 | H12 | 2.3° | 0.0° |
| C20 | C15 | C13 | C12 | 9.7° | 134.0° |
| C15 | C20 | C19 | H12 | 180.0° | 179.7° |
| C20 | C15 | C16 | H8 | 175.2° | 179.8° |
| C15 | C20 | C19 | H11 | 179.9° | 179.6° |
| C13 | C12 | S11 | C21 | 178.0° | 179.9° |
| C13 | C12 | C21 | O23 | 172.4° | 173.5° |
| C13 | C12 | C21 | O22 | 14.4° | 6.5° |
| C20 | C19 | C18 | H10 | 177.5° | 179.8° |
| S11 | C12 | C21 | O23 | 11.2° | 6.5° |
| S11 | C12 | C21 | O22 | 162.0° | 173.4° |
| C12 | C21 | O23 | O22 | 174.5° | 180.0° |
| C12 | C21 | O23 | C24 | 83.3° | 180.0° |
| C21 | O23 | C24 | C25 | 109.2° | 180.0° |
| C21 | O23 | C24 | H13 | 11.0° | 60.0° |
| C21 | O23 | C24 | H14 | 130.6° | 60.0° |
| O22 | C21 | O23 | C24 | 91.2° | 0.1° |
| O23 | C24 | C25 | H13 | 120.2° | 120.0° |
| O23 | C24 | C25 | H14 | 120.2° | 120.0° |
| O23 | C24 | H13 | H14 | 119.4° | 120.0° |
| O23 | C24 | C25 | H15 | 180.0° | 60.0° |
| O23 | C24 | C25 | H16 | 60.0° | 60.0° |
| O23 | C24 | C25 | H17 | 60.0° | 180.0° |
| C25 | C24 | H13 | H14 | 119.3° | 120.0° |
| C24 | C25 | H15 | H16 | 120.0° | 120.0° |
| C24 | C25 | H15 | H17 | 120.0° | 119.9° |
| C24 | C25 | H16 | H17 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 0.7° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H8 | C16 | C17 | H9 | 2.1° | 0.1° |
| H9 | C17 | C18 | H10 | 1.4° | 0.0° |
| H10 | C18 | C19 | H11 | 2.5° | 0.0° |
| H11 | C19 | C20 | H12 | 0.1° | 0.1° |
| H13 | C24 | C25 | H15 | 59.8° | NaN° |
| H13 | C24 | C25 | H16 | 179.8° | 60.0° |
| H13 | C24 | C25 | H17 | 60.2° | 60.0° |
| H14 | C24 | C25 | H15 | 59.8° | 60.0° |
| H14 | C24 | C25 | H16 | 60.2° | 180.0° |
| H14 | C24 | C25 | H17 | 179.8° | 60.0° |
| H15 | C25 | H16 | H17 | 120.0° | 120.1° |
