D3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.74Å | |
| O11 | C10 | sing | 1.35Å | 1.34Å | |
| C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.80Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| S8 | C9 | sing | 1.76Å | 1.76Å | |
| C10 | C9 | doub | 1.35Å | 1.36Å | |
| C10 | C12 | sing | 1.50Å | 1.50Å | |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C28 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C21 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C13 | sing | 1.51Å | 1.54Å | |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | O27 | sing | 1.43Å | 1.47Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C28 | O29 | doub | 1.22Å | 1.22Å | |
| C28 | O27 | sing | 1.36Å | 1.36Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.38Å | |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H7 | sing | 0.97Å | 0.95Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| O20 | H12 | sing | 0.97Å | 0.95Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.2° |
| C3 | C4 | H1 | 120.6° | 119.8° |
| C4 | C3 | H6 | 119.9° | 120.0° |
| C3 | C2 | CL1 | 118.0° | 120.1° |
| C3 | C2 | C7 | 121.6° | 119.9° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.4° | 120.1° |
| C5 | C4 | H1 | 120.5° | 119.9° |
| C4 | C5 | H2 | 119.3° | 119.9° |
| CL1 | C2 | C7 | 120.4° | 120.0° |
| O11 | C10 | C9 | 120.2° | 119.4° |
| O11 | C10 | C12 | 116.9° | 119.3° |
| C10 | O11 | H7 | 109.5° | 114.0° |
| C2 | C7 | C6 | 117.1° | 119.8° |
| C2 | C7 | S8 | 122.4° | 120.1° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C6 | C5 | H2 | 119.3° | 120.0° |
| C5 | C6 | H3 | 119.6° | 120.0° |
| C6 | C7 | S8 | 120.5° | 120.1° |
| C7 | C6 | H3 | 119.6° | 120.0° |
| C7 | S8 | C9 | 106.3° | 102.9° |
| C22 | C23 | C24 | 119.8° | 120.0° |
| C23 | C22 | C21 | 121.8° | 120.0° |
| C23 | C22 | H13 | 119.1° | 120.0° |
| C22 | C23 | H14 | 120.1° | 120.0° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C24 | C23 | H14 | 120.1° | 120.1° |
| C23 | C24 | H15 | 120.4° | 120.0° |
| S8 | C9 | C10 | 121.4° | 120.2° |
| S8 | C9 | C28 | 119.6° | 120.2° |
| C9 | C10 | C12 | 122.9° | 121.3° |
| C10 | C9 | C28 | 118.9° | 119.5° |
| C10 | C12 | C13 | 108.0° | 110.3° |
| C10 | C12 | H4 | 109.8° | 109.3° |
| C10 | C12 | H5 | 109.9° | 109.3° |
| C22 | C21 | C26 | 117.9° | 120.0° |
| C22 | C21 | C13 | 121.5° | 120.0° |
| C21 | C22 | H13 | 119.1° | 120.0° |
| C24 | C25 | C26 | 120.9° | 120.0° |
| C25 | C24 | H15 | 120.4° | 120.0° |
| C24 | C25 | H16 | 119.6° | 120.0° |
| C9 | C28 | O29 | 122.6° | 121.3° |
| C9 | C28 | O27 | 116.4° | 117.5° |
| C12 | C13 | C21 | 108.5° | 109.6° |
| C12 | C13 | O27 | 105.3° | 108.9° |
| C12 | C13 | C14 | 111.4° | 109.6° |
| C13 | C12 | H4 | 109.8° | 109.3° |
| C13 | C12 | H5 | 109.9° | 109.4° |
| C26 | C21 | C13 | 120.5° | 120.0° |
| C21 | C26 | C25 | 120.4° | 120.0° |
| C21 | C26 | H17 | 119.8° | 120.0° |
| C21 | C13 | O27 | 113.6° | 109.6° |
| C21 | C13 | C14 | 114.0° | 109.6° |
| C26 | C25 | H16 | 119.5° | 120.0° |
| C25 | C26 | H17 | 119.8° | 120.0° |
| O27 | C13 | C14 | 103.7° | 109.6° |
| C13 | O27 | C28 | 119.6° | 114.4° |
| C13 | C14 | C15 | 122.0° | 120.0° |
| C13 | C14 | C19 | 118.6° | 120.0° |
| O29 | C28 | O27 | 120.9° | 121.3° |
| C15 | C14 | C19 | 119.4° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C14 | C15 | H8 | 119.8° | 120.0° |
| C14 | C19 | O20 | 120.6° | 120.1° |
| C14 | C19 | C18 | 120.1° | 119.9° |
| C15 | C16 | C17 | 120.0° | 120.1° |
| C16 | C15 | H8 | 119.8° | 119.9° |
| C15 | C16 | H9 | 120.0° | 120.0° |
| O20 | C19 | C18 | 119.3° | 120.1° |
| C19 | O20 | H12 | 109.5° | 114.0° |
| C19 | C18 | C17 | 119.4° | 119.9° |
| C19 | C18 | H11 | 120.3° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C17 | C16 | H9 | 120.0° | 119.9° |
| C16 | C17 | H10 | 119.7° | 120.0° |
| C18 | C17 | H10 | 119.7° | 120.0° |
| C17 | C18 | H11 | 120.3° | 120.0° |
| H4 | C12 | H5 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | CL1 | 179.4° | 180.0° |
| C4 | C3 | C2 | C7 | 0.3° | 0.4° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | CL1 | C7 | 179.1° | 179.6° |
| C3 | C2 | C7 | C6 | 0.1° | 0.2° |
| C3 | C2 | C7 | S8 | 179.0° | 179.8° |
| C2 | C3 | C4 | H1 | 179.7° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.5° | 0.0° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| CL1 | C2 | C7 | C6 | 179.0° | 179.7° |
| CL1 | C2 | C7 | S8 | 1.9° | 0.2° |
| CL1 | C2 | C3 | H6 | 0.6° | 0.4° |
| O11 | C10 | C9 | S8 | 0.0° | 0.8° |
| O11 | C10 | C9 | C12 | 179.3° | 179.9° |
| O11 | C10 | C9 | C28 | 179.8° | 179.4° |
| O11 | C10 | C12 | C13 | 150.0° | 159.1° |
| O11 | C10 | C12 | H4 | 90.2° | 80.6° |
| O11 | C10 | C12 | H5 | 30.2° | 38.8° |
| C2 | C7 | C6 | C5 | 0.5° | 0.1° |
| C2 | C7 | C6 | S8 | 179.1° | 179.9° |
| C2 | C7 | S8 | C9 | 163.9° | 173.9° |
| C2 | C7 | C6 | H3 | 179.5° | 180.0° |
| C7 | C2 | C3 | H6 | 179.7° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | S8 | 178.6° | 180.0° |
| C6 | C5 | C4 | H1 | 179.9° | 180.0° |
| C6 | C7 | S8 | C9 | 15.2° | 6.2° |
| C7 | C6 | C5 | H2 | 179.5° | 179.9° |
| C7 | S8 | C9 | C10 | 92.2° | 113.7° |
| C7 | S8 | C9 | C28 | 87.6° | 66.1° |
| S8 | C7 | C6 | H3 | 1.4° | 0.1° |
| C22 | C23 | C24 | H14 | 180.0° | 179.9° |
| C23 | C22 | C21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C23 | C22 | C21 | C26 | 0.3° | 0.1° |
| C23 | C22 | C21 | C13 | 179.2° | 179.8° |
| C22 | C23 | C24 | H15 | 179.7° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C24 | C25 | H15 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.1° |
| C24 | C23 | C22 | H13 | 179.9° | 180.0° |
| C23 | C24 | C25 | H16 | 179.4° | 179.9° |
| S8 | C9 | C10 | C28 | 179.8° | 179.8° |
| S8 | C9 | C10 | C12 | 179.3° | 179.2° |
| S8 | C9 | C28 | O29 | 1.0° | 9.9° |
| S8 | C9 | C28 | O27 | 178.1° | 170.0° |
| C9 | C10 | C12 | C13 | 30.7° | 20.9° |
| C10 | C9 | C28 | O29 | 179.2° | 170.2° |
| C10 | C9 | C28 | O27 | 1.7° | 9.8° |
| C9 | C10 | C12 | H4 | 89.1° | 99.3° |
| C9 | C10 | C12 | H5 | 150.4° | 141.2° |
| C9 | C10 | O11 | H7 | 180.0° | 5.2° |
| C12 | C10 | C9 | C28 | 0.9° | 0.7° |
| C10 | C12 | C13 | H4 | 119.7° | 120.2° |
| C10 | C12 | C13 | H5 | 119.8° | 120.3° |
| C10 | C12 | C13 | C21 | 67.6° | 70.9° |
| C10 | C12 | C13 | O27 | 54.4° | 49.0° |
| C10 | C12 | C13 | C14 | 166.2° | 168.8° |
| C10 | C12 | H4 | H5 | 120.7° | 119.6° |
| C12 | C10 | O11 | H7 | 0.7° | 174.9° |
| C22 | C21 | C13 | C12 | 38.7° | 29.7° |
| C22 | C21 | C26 | C13 | 178.9° | 179.7° |
| C22 | C21 | C26 | C25 | 0.1° | 0.0° |
| C22 | C21 | C13 | O27 | 155.5° | 149.2° |
| C22 | C21 | C13 | C14 | 86.0° | 90.6° |
| C21 | C22 | C23 | H14 | 179.9° | 180.0° |
| C22 | C21 | C26 | H17 | 179.9° | 179.7° |
| C24 | C25 | C26 | C21 | 0.4° | 0.1° |
| C24 | C25 | C26 | H16 | 180.0° | 179.9° |
| C25 | C24 | C23 | H14 | 179.6° | 180.0° |
| C24 | C25 | C26 | H17 | 179.6° | 179.8° |
| C9 | C28 | O27 | C13 | 30.1° | 41.7° |
| C9 | C28 | O29 | O27 | 179.1° | 180.0° |
| C12 | C13 | C21 | C26 | 140.1° | 150.0° |
| C12 | C13 | C21 | O27 | 116.7° | 119.5° |
| C12 | C13 | C21 | C14 | 124.7° | 120.3° |
| C12 | C13 | O27 | C14 | 117.1° | 119.9° |
| C12 | C13 | O27 | C28 | 59.0° | 61.5° |
| C12 | C13 | C14 | C15 | 115.8° | 120.0° |
| C12 | C13 | C14 | C19 | 66.3° | 59.7° |
| C13 | C12 | H4 | H5 | 120.7° | 119.6° |
| C21 | C26 | C25 | H17 | 180.0° | 179.7° |
| C26 | C21 | C13 | O27 | 23.4° | 30.5° |
| C26 | C21 | C13 | C14 | 95.2° | 89.7° |
| C26 | C21 | C22 | H13 | 179.7° | 179.9° |
| C21 | C26 | C25 | H16 | 179.6° | 180.0° |
| C13 | C21 | C26 | C25 | 179.0° | 179.7° |
| C21 | C13 | O27 | C14 | 124.3° | 120.3° |
| C21 | C13 | O27 | C28 | 59.6° | 58.3° |
| C21 | C13 | C14 | C15 | 7.4° | 119.7° |
| C21 | C13 | C14 | C19 | 170.6° | 60.6° |
| C21 | C13 | C12 | H4 | 172.7° | 168.9° |
| C21 | C13 | C12 | H5 | 52.2° | 49.4° |
| C13 | C21 | C22 | H13 | 0.9° | 0.3° |
| C13 | C21 | C26 | H17 | 1.0° | 0.0° |
| C26 | C25 | C24 | H15 | 179.5° | 179.9° |
| C13 | O27 | C28 | O29 | 149.0° | 138.4° |
| O27 | C13 | C14 | C15 | 131.5° | 0.5° |
| O27 | C13 | C14 | C19 | 46.5° | 179.2° |
| O27 | C13 | C12 | H4 | 65.3° | 71.3° |
| O27 | C13 | C12 | H5 | 174.2° | 169.2° |
| C14 | C13 | O27 | C28 | 176.1° | 178.6° |
| C13 | C14 | C15 | C19 | 177.9° | 179.7° |
| C13 | C14 | C15 | C16 | 179.3° | 179.7° |
| C13 | C14 | C19 | O20 | 1.9° | 0.3° |
| C13 | C14 | C19 | C18 | 179.1° | 179.7° |
| C14 | C13 | C12 | H4 | 46.4° | 48.6° |
| C14 | C13 | C12 | H5 | 74.1° | 70.9° |
| C13 | C14 | C15 | H8 | 0.7° | 0.3° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C19 | O20 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 1.1° | 0.0° |
| C14 | C15 | C16 | C17 | 1.3° | 0.0° |
| C14 | C15 | C16 | H9 | 178.7° | 180.0° |
| C19 | C14 | C15 | C16 | 1.3° | 0.0° |
| C14 | C19 | O20 | C18 | 179.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.8° | 0.0° |
| C19 | C14 | C15 | H8 | 178.7° | 180.0° |
| C14 | C19 | C18 | H11 | 179.2° | 180.0° |
| C14 | C19 | O20 | H12 | 180.0° | 90.1° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.0° | 0.0° |
| C15 | C16 | C17 | H10 | 179.0° | 180.0° |
| O20 | C19 | C18 | C17 | 179.9° | 180.0° |
| O20 | C19 | C18 | H11 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.9° |
| C19 | C18 | C17 | H10 | 179.2° | 180.0° |
| C18 | C19 | O20 | H12 | 1.0° | 89.9° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C17 | C16 | C15 | H8 | 178.7° | 180.0° |
| C16 | C17 | C18 | H11 | 179.2° | 180.0° |
| C18 | C17 | C16 | H9 | 178.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H1 | C4 | C3 | H6 | 0.3° | 0.2° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H8 | C15 | C16 | H9 | 1.3° | 0.0° |
| H9 | C16 | C17 | H10 | 1.1° | 0.0° |
| H10 | C17 | C18 | H11 | 0.8° | 0.1° |
| H13 | C22 | C23 | H14 | 0.1° | 0.1° |
| H14 | C23 | C24 | H15 | 0.3° | 0.1° |
| H15 | C24 | C25 | H16 | 0.6° | 0.0° |
| H16 | C25 | C26 | H17 | 0.4° | 0.3° |
