31S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| H1 | C1 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| CL7 | C5 | sing | 1.74Å | 1.79Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| H6 | C6 | sing | 1.08Å | 1.08Å | |
| H8A | C8 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | C10 | doub | 1.35Å | 1.36Å | |
| C15 | C10 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | sing | 1.46Å | 1.48Å | |
| H11 | C11 | sing | 1.08Å | 1.08Å | |
| O14 | C12 | doub | 1.22Å | 1.25Å | |
| C12 | O13 | sing | 1.35Å | 1.24Å | |
| O13 | HO13 | sing | 0.97Å | 0.95Å | |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| H16 | C16 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.37Å | 1.39Å | Aromatic |
| H17 | C17 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.50Å | |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| H24 | C24 | sing | 1.08Å | 1.08Å | |
| H25 | C25 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| H26 | C26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | H1 | 119.4° | 120.0° |
| C6 | C1 | C2 | 121.1° | 120.0° |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| H1 | C1 | C2 | 119.5° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C1 | C2 | C8 | 117.5° | 120.0° |
| C3 | C2 | C8 | 123.6° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C2 | C8 | H8A | 107.6° | 109.5° |
| C2 | C8 | H8 | 107.6° | 109.5° |
| C2 | C8 | C9 | 116.8° | 109.4° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C4 | C5 | CL7 | 120.1° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| CL7 | C5 | C6 | 120.2° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| H8A | C8 | H8 | 109.4° | 109.5° |
| H8A | C8 | C9 | 107.6° | 109.5° |
| H8 | C8 | C9 | 107.6° | 109.5° |
| C8 | C9 | C10 | 109.8° | 109.4° |
| C8 | C9 | H9 | 109.4° | 109.4° |
| C8 | C9 | H9A | 109.4° | 109.5° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C9 | H9A | 109.4° | 109.5° |
| C9 | C10 | C11 | 113.5° | 120.0° |
| C9 | C10 | C15 | 117.6° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| C11 | C10 | C15 | 128.9° | 120.0° |
| C10 | C11 | C12 | 129.1° | 120.0° |
| C10 | C11 | H11 | 115.4° | 120.0° |
| C10 | C15 | C16 | 122.8° | 120.0° |
| C10 | C15 | C20 | 119.1° | 120.1° |
| C12 | C11 | H11 | 115.5° | 120.0° |
| C11 | C12 | O14 | 118.3° | 120.0° |
| C11 | C12 | O13 | 122.8° | 120.0° |
| O14 | C12 | O13 | 119.0° | 120.0° |
| C12 | O13 | HO13 | 109.5° | 114.0° |
| C16 | C15 | C20 | 118.0° | 119.9° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C15 | C16 | C17 | 121.1° | 119.9° |
| C15 | C20 | C19 | 121.0° | 119.9° |
| C15 | C20 | H20 | 119.5° | 120.0° |
| H16 | C16 | C17 | 119.5° | 120.0° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| H17 | C17 | C18 | 119.7° | 120.0° |
| C17 | C18 | C21 | 121.6° | 120.0° |
| C17 | C18 | C19 | 118.1° | 120.1° |
| C21 | C18 | C19 | 120.2° | 119.9° |
| C18 | C21 | C26 | 120.6° | 120.1° |
| C18 | C21 | C22 | 121.4° | 120.2° |
| C18 | C19 | C20 | 121.1° | 120.1° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C20 | C19 | H19 | 119.5° | 119.9° |
| C19 | C20 | H20 | 119.5° | 120.0° |
| C26 | C21 | C22 | 117.9° | 119.8° |
| C21 | C26 | C25 | 121.4° | 119.8° |
| C21 | C26 | H26 | 119.3° | 120.1° |
| C21 | C22 | C23 | 120.7° | 119.9° |
| C21 | C22 | H22 | 119.6° | 120.0° |
| C23 | C22 | H22 | 119.6° | 120.1° |
| C22 | C23 | C24 | 120.7° | 120.1° |
| C22 | C23 | H23 | 119.7° | 119.9° |
| C24 | C23 | H23 | 119.6° | 119.9° |
| C23 | C24 | C25 | 119.4° | 120.3° |
| C23 | C24 | H24 | 120.3° | 119.9° |
| C25 | C24 | H24 | 120.3° | 119.9° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C24 | C25 | C26 | 119.8° | 120.2° |
| H25 | C25 | C26 | 120.1° | 119.9° |
| C25 | C26 | H26 | 119.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | H1 | C2 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | C8 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | CL7 | 179.7° | 180.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| H1 | C1 | C2 | C3 | 179.7° | 179.7° |
| H1 | C1 | C2 | C8 | 0.5° | 0.4° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | H6 | 0.3° | 0.4° |
| C1 | C2 | C3 | C8 | 179.1° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C1 | C2 | C8 | H8A | 80.4° | 30.0° |
| C1 | C2 | C8 | H8 | 37.4° | 150.0° |
| C1 | C2 | C8 | C9 | 158.5° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C2 | C8 | H8A | 98.7° | 150.0° |
| C3 | C2 | C8 | H8 | 143.4° | 30.0° |
| C3 | C2 | C8 | C9 | 22.4° | 90.0° |
| C8 | C2 | C3 | C4 | 179.3° | 180.0° |
| C8 | C2 | C3 | H3 | 0.7° | 0.0° |
| C2 | C8 | H8A | H8 | 116.6° | 120.0° |
| C2 | C8 | H8A | C9 | 126.7° | 120.0° |
| C2 | C8 | H8 | C9 | 126.7° | 120.0° |
| C2 | C8 | C9 | C10 | 116.1° | 180.0° |
| C2 | C8 | C9 | H9 | 123.9° | 60.0° |
| C2 | C8 | C9 | H9A | 4.0° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | CL7 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | CL7 | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H4 | C4 | C5 | CL7 | 0.1° | 0.1° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| CL7 | C5 | C6 | H6 | 0.3° | 0.0° |
| H8A | C8 | H8 | C9 | 116.7° | 120.0° |
| H8A | C8 | C9 | C10 | 5.0° | 60.0° |
| H8A | C8 | C9 | H9 | 115.0° | 60.0° |
| H8A | C8 | C9 | H9A | 125.1° | 180.0° |
| H8 | C8 | C9 | C10 | 122.9° | 60.0° |
| H8 | C8 | C9 | H9 | 2.8° | 180.0° |
| H8 | C8 | C9 | H9A | 117.1° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 119.8° | 120.0° |
| C8 | C9 | C10 | C11 | 76.0° | 95.0° |
| C8 | C9 | C10 | C15 | 101.9° | 85.0° |
| C10 | C9 | H9 | H9A | 119.8° | 120.0° |
| C9 | C10 | C11 | C15 | 177.6° | 180.0° |
| C9 | C10 | C11 | C12 | 179.4° | 180.0° |
| C9 | C10 | C11 | H11 | 0.6° | 0.0° |
| C9 | C10 | C15 | C16 | 135.1° | 65.3° |
| C9 | C10 | C15 | C20 | 41.0° | 115.0° |
| H9 | C9 | C10 | C11 | 44.0° | 25.0° |
| H9 | C9 | C10 | C15 | 138.1° | 155.0° |
| H9A | C9 | C10 | C11 | 163.9° | 145.0° |
| H9A | C9 | C10 | C15 | 18.1° | 35.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | O14 | 179.0° | 0.0° |
| C10 | C11 | C12 | O13 | 0.9° | 180.0° |
| C11 | C10 | C15 | C16 | 42.4° | 114.8° |
| C11 | C10 | C15 | C20 | 141.4° | 65.0° |
| C15 | C10 | C11 | C12 | 1.8° | 0.0° |
| C15 | C10 | C11 | H11 | 178.2° | 180.0° |
| C10 | C15 | C16 | C20 | 176.2° | 179.7° |
| C10 | C15 | C16 | H16 | 1.1° | 0.0° |
| C10 | C15 | C16 | C17 | 178.9° | 180.0° |
| C10 | C15 | C20 | C19 | 178.3° | 179.6° |
| C10 | C15 | C20 | H20 | 1.7° | 0.0° |
| C11 | C12 | O14 | O13 | 180.0° | 180.0° |
| C11 | C12 | O13 | HO13 | 180.0° | 180.0° |
| H11 | C11 | C12 | O14 | 1.0° | 180.0° |
| H11 | C11 | C12 | O13 | 179.1° | 0.0° |
| O14 | C12 | O13 | HO13 | 0.0° | 0.0° |
| C15 | C16 | H16 | C17 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 178.6° | 180.0° |
| C15 | C16 | C17 | C18 | 1.4° | 0.0° |
| C16 | C15 | C20 | C19 | 2.0° | 0.6° |
| C16 | C15 | C20 | H20 | 178.0° | 179.7° |
| C20 | C15 | C16 | H16 | 177.3° | 179.7° |
| C20 | C15 | C16 | C17 | 2.7° | 0.3° |
| C15 | C20 | C19 | C18 | 0.0° | 0.7° |
| C15 | C20 | C19 | H20 | 180.0° | 179.6° |
| C15 | C20 | C19 | H19 | 179.9° | 179.7° |
| H16 | C16 | C17 | H17 | 1.4° | 0.0° |
| H16 | C16 | C17 | C18 | 178.6° | 180.0° |
| C16 | C17 | H17 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C21 | 177.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| H17 | C17 | C18 | C21 | 2.6° | 0.0° |
| H17 | C17 | C18 | C19 | 179.4° | 180.0° |
| C17 | C18 | C21 | C19 | 176.7° | 180.0° |
| C17 | C18 | C19 | C20 | 1.3° | 0.4° |
| C17 | C18 | C19 | H19 | 178.8° | 180.0° |
| C17 | C18 | C21 | C26 | 21.8° | 0.3° |
| C17 | C18 | C21 | C22 | 162.1° | 180.0° |
| C21 | C18 | C19 | C20 | 178.1° | 179.7° |
| C21 | C18 | C19 | H19 | 1.9° | 0.1° |
| C18 | C21 | C26 | C22 | 176.2° | 179.7° |
| C18 | C21 | C22 | C23 | 177.6° | 180.0° |
| C18 | C21 | C22 | H22 | 2.4° | 0.1° |
| C18 | C21 | C26 | C25 | 177.9° | 179.7° |
| C18 | C21 | C26 | H26 | 2.1° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.6° |
| C18 | C19 | C20 | H20 | 180.0° | 179.7° |
| C19 | C18 | C21 | C26 | 154.9° | 179.7° |
| C19 | C18 | C21 | C22 | 21.2° | 0.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| C26 | C21 | C22 | C23 | 1.4° | 0.3° |
| C26 | C21 | C22 | H22 | 178.6° | 179.8° |
| C21 | C26 | C25 | C24 | 1.1° | 0.6° |
| C21 | C26 | C25 | H25 | 178.9° | 179.7° |
| C21 | C26 | C25 | H26 | 180.0° | 179.4° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.5° | 0.1° |
| C21 | C22 | C23 | H23 | 179.5° | 180.0° |
| C22 | C21 | C26 | C25 | 1.7° | 0.6° |
| C22 | C21 | C26 | H26 | 178.3° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| H22 | C22 | C23 | C24 | 179.6° | 180.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| H23 | C23 | C24 | C25 | 179.8° | 180.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.0° |
| C24 | C25 | H25 | C26 | 180.0° | 179.7° |
| C24 | C25 | C26 | H26 | 178.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H24 | C24 | C25 | C26 | 179.9° | 179.7° |
| H25 | C25 | C26 | H26 | 1.1° | 0.3° |
