S8Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | trip | 1.17Å | 1.20Å | |
| C5 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N20 | sing | 1.47Å | 1.46Å | |
| C12 | C24 | sing | 1.51Å | 1.51Å | |
| C13 | N14 | doub | 1.28Å | 1.30Å | |
| C13 | N18 | sing | 1.38Å | 1.38Å | |
| N14 | C15 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | F22 | sing | 1.40Å | 1.36Å | |
| C16 | F23 | sing | 1.40Å | 1.36Å | |
| C17 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C19 | sing | 1.37Å | 1.37Å | |
| C19 | N20 | doub | 1.30Å | 1.29Å | |
| C19 | N21 | sing | 1.37Å | 1.37Å | |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C27 | O30 | sing | 1.36Å | 1.39Å | |
| C28 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| O30 | C31 | sing | 1.43Å | 1.43Å | |
| C31 | F32 | sing | 1.40Å | 1.36Å | |
| C31 | F33 | sing | 1.40Å | 1.36Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å | |
| N21 | H212 | sing | 0.97Å | 1.00Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 107.5° | 114.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.4° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 110.6° | 109.5° |
| O2 | C3 | H31C | 109.2° | 109.4° |
| O2 | C3 | H32C | 109.2° | 109.4° |
| C3 | C4 | C5 | 179.7° | 179.9° |
| C4 | C3 | H31C | 109.2° | 109.5° |
| C4 | C3 | H32C | 109.2° | 109.5° |
| C4 | C5 | C6 | 179.5° | 179.9° |
| C5 | C6 | C7 | 121.4° | 120.1° |
| C5 | C6 | C11 | 118.0° | 120.1° |
| C7 | C6 | C11 | 120.6° | 119.7° |
| C6 | C7 | C8 | 119.1° | 119.8° |
| C6 | C7 | H7 | 120.4° | 120.1° |
| C6 | C11 | C10 | 120.9° | 119.8° |
| C6 | C11 | H11 | 119.6° | 120.1° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | C10 | 121.2° | 120.3° |
| C9 | C8 | H8 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.4° | 119.8° |
| C9 | C10 | C11 | 118.2° | 120.1° |
| C9 | C10 | C12 | 122.1° | 120.0° |
| C10 | C9 | H9 | 119.4° | 119.9° |
| C11 | C10 | C12 | 119.6° | 119.9° |
| C10 | C11 | H11 | 119.6° | 120.0° |
| C10 | C12 | C13 | 107.3° | 110.6° |
| C10 | C12 | N20 | 111.6° | 110.6° |
| C10 | C12 | C24 | 112.5° | 110.5° |
| C13 | C12 | N20 | 102.8° | 103.8° |
| C13 | C12 | C24 | 113.7° | 110.5° |
| C12 | C13 | N14 | 129.7° | 130.3° |
| C12 | C13 | N18 | 105.3° | 105.2° |
| N20 | C12 | C24 | 108.6° | 110.7° |
| C12 | N20 | C19 | 109.0° | 108.2° |
| C12 | C24 | C25 | 119.5° | 119.9° |
| C12 | C24 | C29 | 122.0° | 120.0° |
| N14 | C13 | N18 | 125.0° | 124.5° |
| C13 | N14 | C15 | 120.8° | 119.3° |
| C13 | N18 | C17 | 119.8° | 121.8° |
| C13 | N18 | C19 | 109.0° | 109.8° |
| N14 | C15 | C16 | 111.8° | 110.4° |
| N14 | C15 | H151 | 108.9° | 109.3° |
| N14 | C15 | H152 | 108.9° | 109.3° |
| C15 | C16 | C17 | 112.2° | 109.7° |
| C15 | C16 | F22 | 110.0° | 109.4° |
| C15 | C16 | F23 | 109.3° | 109.4° |
| C16 | C15 | H151 | 108.9° | 109.3° |
| C16 | C15 | H152 | 108.9° | 109.3° |
| C17 | C16 | F22 | 109.3° | 109.4° |
| C17 | C16 | F23 | 109.8° | 109.4° |
| C16 | C17 | N18 | 109.2° | 107.2° |
| C16 | C17 | H171 | 109.6° | 109.9° |
| C16 | C17 | H172 | 109.6° | 109.9° |
| F22 | C16 | F23 | 106.1° | 109.4° |
| C17 | N18 | C19 | 128.1° | 128.4° |
| N18 | C17 | H171 | 109.5° | 109.9° |
| N18 | C17 | H172 | 109.5° | 109.9° |
| N18 | C19 | N20 | 112.5° | 113.0° |
| N18 | C19 | N21 | 124.6° | 123.5° |
| N20 | C19 | N21 | 122.9° | 123.5° |
| C19 | N21 | H211 | 120.0° | 120.0° |
| C19 | N21 | H212 | 120.0° | 120.0° |
| C25 | C24 | C29 | 118.5° | 120.1° |
| C24 | C25 | C26 | 120.7° | 120.1° |
| C24 | C25 | H25 | 119.7° | 120.0° |
| C24 | C29 | C28 | 121.4° | 120.1° |
| C24 | C29 | H29 | 119.3° | 120.0° |
| C25 | C26 | C27 | 119.8° | 119.9° |
| C26 | C25 | H25 | 119.6° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.1° |
| C26 | C27 | C28 | 120.4° | 119.9° |
| C26 | C27 | O30 | 122.5° | 120.0° |
| C27 | C26 | H26 | 120.1° | 120.0° |
| C28 | C27 | O30 | 117.1° | 120.0° |
| C27 | C28 | C29 | 119.3° | 119.9° |
| C27 | C28 | H28 | 120.3° | 120.1° |
| C27 | O30 | C31 | 122.6° | 117.0° |
| C28 | C29 | H29 | 119.3° | 120.0° |
| C29 | C28 | H28 | 120.4° | 120.0° |
| O30 | C31 | F32 | 109.6° | 109.5° |
| O30 | C31 | F33 | 109.7° | 109.5° |
| O30 | C31 | H31 | 108.8° | 109.5° |
| F32 | C31 | F33 | 109.3° | 109.5° |
| F32 | C31 | H31 | 109.7° | 109.4° |
| F33 | C31 | H31 | 109.7° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.2° |
| H171 | C17 | H172 | 109.5° | 109.9° |
| H211 | N21 | H212 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 105.8° | 180.0° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | O2 | C3 | H31C | 134.0° | 60.0° |
| C1 | O2 | C3 | H32C | 14.4° | 60.0° |
| O2 | C3 | C4 | H31C | 120.2° | 120.0° |
| O2 | C3 | C4 | H32C | 120.2° | 120.0° |
| O2 | C3 | C4 | C5 | 9.2° | 70.1° |
| C3 | O2 | C1 | H11C | 180.0° | 60.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 180.0° |
| O2 | C3 | H31C | H32C | 119.5° | 119.9° |
| C3 | C4 | C5 | C6 | 10.3° | 179.3° |
| C4 | C3 | H31C | H32C | 119.5° | 120.0° |
| C4 | C5 | C6 | C7 | 134.5° | 70.9° |
| C4 | C5 | C6 | C11 | 44.6° | 109.0° |
| C5 | C4 | C3 | H31C | 110.9° | 49.9° |
| C5 | C4 | C3 | H32C | 129.4° | 169.9° |
| C5 | C6 | C7 | C11 | 179.0° | 179.8° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C5 | C6 | C11 | C10 | 178.9° | 179.7° |
| C5 | C6 | C7 | H7 | 1.8° | 0.0° |
| C5 | C6 | C11 | H11 | 1.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.2° | 0.5° |
| C7 | C6 | C11 | H11 | 179.8° | 179.8° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C11 | C6 | C7 | C8 | 0.8° | 0.2° |
| C6 | C11 | C10 | C9 | 1.2° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.8° |
| C6 | C11 | C10 | C12 | 178.9° | 179.7° |
| C11 | C6 | C7 | H7 | 179.2° | 179.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C7 | C8 | C9 | H9 | 178.7° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.9° | 0.2° |
| C8 | C9 | C10 | C12 | 179.6° | 180.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 177.8° | 179.8° |
| C9 | C10 | C12 | C13 | 98.6° | 29.9° |
| C9 | C10 | C12 | N20 | 149.5° | 144.4° |
| C9 | C10 | C12 | C24 | 27.2° | 92.7° |
| C9 | C10 | C11 | H11 | 178.8° | 179.8° |
| C10 | C9 | C8 | H8 | 178.7° | 180.0° |
| C11 | C10 | C12 | C13 | 79.1° | 150.3° |
| C11 | C10 | C12 | N20 | 32.8° | 35.8° |
| C11 | C10 | C12 | C24 | 155.2° | 87.1° |
| C11 | C10 | C9 | H9 | 178.1° | 179.7° |
| C10 | C12 | C13 | N20 | 117.8° | 118.6° |
| C10 | C12 | C13 | C24 | 125.0° | 122.6° |
| C10 | C12 | N20 | C24 | 124.6° | 122.8° |
| C10 | C12 | C13 | N14 | 49.2° | 62.1° |
| C10 | C12 | C13 | N18 | 129.2° | 117.6° |
| C10 | C12 | N20 | C19 | 122.4° | 118.1° |
| C10 | C12 | C24 | C25 | 75.0° | 89.3° |
| C10 | C12 | C24 | C29 | 104.4° | 91.0° |
| C12 | C10 | C11 | H11 | 1.1° | 0.1° |
| C12 | C10 | C9 | H9 | 0.4° | 0.1° |
| C13 | C12 | N20 | C24 | 120.8° | 118.6° |
| C12 | C13 | N14 | N18 | 178.2° | 179.6° |
| C12 | C13 | N14 | C15 | 179.7° | 179.0° |
| C12 | C13 | N18 | C17 | 173.3° | 178.4° |
| C12 | C13 | N18 | C19 | 11.4° | 1.2° |
| C13 | C12 | N20 | C19 | 7.7° | 0.5° |
| C13 | C12 | C24 | C25 | 162.8° | 148.0° |
| C13 | C12 | C24 | C29 | 17.7° | 31.7° |
| N20 | C12 | C13 | N14 | 167.0° | 179.3° |
| N20 | C12 | C13 | N18 | 11.4° | 1.0° |
| C12 | N20 | C19 | N18 | 1.0° | 0.2° |
| C12 | N20 | C19 | N21 | 179.0° | 179.9° |
| N20 | C12 | C24 | C25 | 49.1° | 33.5° |
| N20 | C12 | C24 | C29 | 131.5° | 146.2° |
| C24 | C12 | C13 | N14 | 75.8° | 60.6° |
| C24 | C12 | C13 | N18 | 105.8° | 119.8° |
| C24 | C12 | N20 | C19 | 113.0° | 119.1° |
| C12 | C24 | C25 | C29 | 179.5° | 179.7° |
| C12 | C24 | C25 | C26 | 179.5° | 180.0° |
| C12 | C24 | C29 | C28 | 179.7° | 179.7° |
| C12 | C24 | C25 | H25 | 0.5° | 0.1° |
| C12 | C24 | C29 | H29 | 0.3° | 0.0° |
| C13 | N14 | C15 | C16 | 19.5° | 31.0° |
| N14 | C13 | N18 | C17 | 5.3° | 1.3° |
| N14 | C13 | N18 | C19 | 167.1° | 179.1° |
| C13 | N14 | C15 | H151 | 100.8° | 151.3° |
| C13 | N14 | C15 | H152 | 139.9° | 89.2° |
| N18 | C13 | N14 | C15 | 1.6° | 1.4° |
| C13 | N18 | C17 | C16 | 31.7° | 25.4° |
| C13 | N18 | C17 | C19 | 158.0° | 179.6° |
| C13 | N18 | C19 | N20 | 7.0° | 1.0° |
| C13 | N18 | C19 | N21 | 173.0° | 179.1° |
| C13 | N18 | C17 | H171 | 88.3° | 144.9° |
| C13 | N18 | C17 | H172 | 151.7° | 94.0° |
| N14 | C15 | C16 | H151 | 120.3° | 120.3° |
| N14 | C15 | C16 | H152 | 120.4° | 120.2° |
| N14 | C15 | C16 | C17 | 46.1° | 57.2° |
| N14 | C15 | C16 | F22 | 75.8° | 177.2° |
| N14 | C15 | C16 | F23 | 168.2° | 62.9° |
| N14 | C15 | H151 | H152 | 118.9° | 119.5° |
| C15 | C16 | C17 | F22 | 122.3° | 120.1° |
| C15 | C16 | C17 | F23 | 121.8° | 120.1° |
| C15 | C16 | F22 | F23 | 118.0° | 119.9° |
| C15 | C16 | C17 | N18 | 51.4° | 52.8° |
| C16 | C15 | H151 | H152 | 118.9° | 119.6° |
| C15 | C16 | C17 | H171 | 68.6° | 172.2° |
| C15 | C16 | C17 | H172 | 171.3° | 66.6° |
| C17 | C16 | F22 | F23 | 118.4° | 119.9° |
| C16 | C17 | N18 | H171 | 120.0° | 119.5° |
| C16 | C17 | N18 | H172 | 120.0° | 119.4° |
| C16 | C17 | N18 | C19 | 170.3° | 154.2° |
| C17 | C16 | C15 | H151 | 74.2° | 177.4° |
| C17 | C16 | C15 | H152 | 166.5° | 63.1° |
| C16 | C17 | H171 | H172 | 120.2° | 121.1° |
| F22 | C16 | C17 | N18 | 70.9° | 172.8° |
| F22 | C16 | C15 | H151 | 163.9° | 62.5° |
| F22 | C16 | C15 | H152 | 44.6° | 57.0° |
| F22 | C16 | C17 | H171 | 169.2° | 67.7° |
| F22 | C16 | C17 | H172 | 49.1° | 53.4° |
| F23 | C16 | C17 | N18 | 173.1° | 67.3° |
| F23 | C16 | C15 | H151 | 47.8° | 57.4° |
| F23 | C16 | C15 | H152 | 71.4° | 176.8° |
| F23 | C16 | C17 | H171 | 53.2° | 52.1° |
| F23 | C16 | C17 | H172 | 66.9° | 173.3° |
| C17 | N18 | C19 | N20 | 166.9° | 178.7° |
| C17 | N18 | C19 | N21 | 13.1° | 1.3° |
| N18 | C17 | H171 | H172 | 120.1° | 121.1° |
| N18 | C19 | N20 | N21 | 180.0° | 179.9° |
| C19 | N18 | C17 | H171 | 69.8° | 34.7° |
| C19 | N18 | C17 | H172 | 50.3° | 86.4° |
| N18 | C19 | N21 | H211 | 180.0° | 0.0° |
| N18 | C19 | N21 | H212 | 0.0° | 179.9° |
| N20 | C19 | N21 | H211 | 0.0° | 179.9° |
| N20 | C19 | N21 | H212 | 180.0° | 0.0° |
| C19 | N21 | H211 | H212 | 180.0° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.4° | 0.1° |
| C25 | C24 | C29 | C28 | 0.2° | 0.6° |
| C25 | C24 | C29 | H29 | 179.8° | 179.7° |
| C24 | C25 | C26 | H26 | 179.6° | 180.0° |
| C29 | C24 | C25 | C26 | 0.0° | 0.3° |
| C24 | C29 | C28 | C27 | 0.0° | 0.6° |
| C24 | C29 | C28 | H29 | 180.0° | 179.7° |
| C29 | C24 | C25 | H25 | 180.0° | 179.8° |
| C24 | C29 | C28 | H28 | 180.0° | 179.7° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.7° | 0.0° |
| C25 | C26 | C27 | O30 | 179.5° | 180.0° |
| C26 | C27 | C28 | O30 | 178.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.5° | 0.3° |
| C26 | C27 | O30 | C31 | 30.8° | 180.0° |
| C27 | C26 | C25 | H25 | 179.6° | 179.9° |
| C26 | C27 | C28 | H28 | 179.5° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.8° |
| C28 | C27 | O30 | C31 | 150.4° | 0.0° |
| C27 | C28 | C29 | H29 | 180.0° | 179.7° |
| C28 | C27 | C26 | H26 | 179.3° | 180.0° |
| O30 | C27 | C28 | C29 | 179.4° | 179.7° |
| C27 | O30 | C31 | F32 | 157.9° | 60.0° |
| C27 | O30 | C31 | F33 | 82.1° | 60.0° |
| O30 | C27 | C26 | H26 | 0.5° | 0.0° |
| O30 | C27 | C28 | H28 | 0.6° | 0.0° |
| C27 | O30 | C31 | H31 | 37.9° | 180.0° |
| O30 | C31 | F32 | F33 | 120.3° | 120.0° |
| O30 | C31 | F32 | H31 | 119.4° | 120.0° |
| O30 | C31 | F33 | H31 | 119.4° | 120.0° |
| F32 | C31 | F33 | H31 | 120.4° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 1.3° | 0.1° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
| H29 | C29 | C28 | H28 | 0.0° | 0.0° |
