D4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| CL1 | C2 | sing | 1.74Å | 1.75Å | |
| C2 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| O11 | C10 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.77Å | |
| S8 | C9 | sing | 1.76Å | 1.77Å | |
| C10 | C9 | doub | 1.35Å | 1.36Å | |
| C10 | C13 | sing | 1.50Å | 1.50Å | |
| C9 | C28 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | doub | 1.33Å | 1.33Å | Aromatic |
| C18 | S17 | sing | 1.76Å | 1.77Å | Aromatic |
| C19 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C28 | O29 | doub | 1.22Å | 1.21Å | |
| C28 | O27 | sing | 1.36Å | 1.37Å | |
| S17 | C16 | sing | 1.76Å | 1.75Å | Aromatic |
| C14 | O27 | sing | 1.43Å | 1.46Å | |
| C14 | C20 | sing | 1.51Å | 1.52Å | |
| C20 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N23 | sing | 1.40Å | 1.40Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| O11 | H12 | sing | 0.97Å | 0.95Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N23 | H11 | sing | 0.97Å | 1.00Å | |
| N23 | H13 | sing | 0.97Å | 1.00Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.4° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.2° |
| C3 | C4 | H1 | 119.9° | 119.9° |
| C4 | C3 | H6 | 119.8° | 120.0° |
| C3 | C2 | CL1 | 119.6° | 120.1° |
| C3 | C2 | C7 | 119.5° | 119.9° |
| C2 | C3 | H6 | 119.8° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H1 | 119.9° | 119.9° |
| C4 | C5 | H2 | 120.0° | 120.0° |
| CL1 | C2 | C7 | 120.9° | 120.0° |
| C2 | C7 | C6 | 119.5° | 119.9° |
| C2 | C7 | S8 | 119.4° | 120.1° |
| O11 | C10 | C9 | 120.4° | 119.3° |
| O11 | C10 | C13 | 116.9° | 119.4° |
| C10 | O11 | H12 | 109.5° | 114.0° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | H2 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | S8 | 121.0° | 120.1° |
| C7 | C6 | H3 | 119.8° | 120.1° |
| C7 | S8 | C9 | 106.6° | 103.0° |
| S8 | C9 | C10 | 121.5° | 120.2° |
| S8 | C9 | C28 | 119.9° | 120.2° |
| C9 | C10 | C13 | 122.7° | 121.3° |
| C10 | C9 | C28 | 118.6° | 119.5° |
| C10 | C13 | C14 | 110.8° | 110.3° |
| C10 | C13 | H4 | 109.1° | 109.3° |
| C10 | C13 | H5 | 109.1° | 109.3° |
| C9 | C28 | O29 | 121.5° | 121.3° |
| C9 | C28 | O27 | 118.1° | 117.5° |
| C13 | C14 | C15 | 107.9° | 109.6° |
| C13 | C14 | O27 | 108.3° | 108.9° |
| C13 | C14 | C20 | 106.7° | 109.5° |
| C14 | C13 | H4 | 109.2° | 109.4° |
| C14 | C13 | H5 | 109.1° | 109.3° |
| C19 | C18 | S17 | 109.4° | 109.6° |
| C18 | C19 | C15 | 115.4° | 114.9° |
| C19 | C18 | H8 | 125.3° | 125.2° |
| C18 | C19 | H9 | 122.3° | 122.6° |
| C18 | S17 | C16 | 90.8° | 91.0° |
| S17 | C18 | H8 | 125.3° | 125.2° |
| C19 | C15 | C14 | 124.8° | 122.5° |
| C19 | C15 | C16 | 113.5° | 115.0° |
| C15 | C19 | H9 | 122.3° | 122.6° |
| C14 | C15 | C16 | 121.4° | 122.5° |
| C15 | C14 | O27 | 109.7° | 109.6° |
| C15 | C14 | C20 | 116.5° | 109.6° |
| C15 | C16 | S17 | 110.7° | 109.6° |
| C15 | C16 | H7 | 124.6° | 125.2° |
| O29 | C28 | O27 | 120.4° | 121.2° |
| C28 | O27 | C14 | 119.7° | 114.4° |
| S17 | C16 | H7 | 124.6° | 125.2° |
| O27 | C14 | C20 | 107.5° | 109.6° |
| C14 | C20 | C26 | 122.2° | 120.0° |
| C14 | C20 | C21 | 119.0° | 119.9° |
| C26 | C20 | C21 | 118.7° | 120.1° |
| C20 | C26 | C25 | 120.6° | 120.1° |
| C20 | C26 | H16 | 119.7° | 119.9° |
| C20 | C21 | C22 | 121.1° | 119.9° |
| C20 | C21 | H10 | 119.5° | 120.1° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C26 | C25 | H15 | 119.9° | 119.9° |
| C25 | C26 | H16 | 119.7° | 120.0° |
| C21 | C22 | C24 | 119.2° | 119.9° |
| C21 | C22 | N23 | 120.6° | 120.1° |
| C22 | C21 | H10 | 119.5° | 120.0° |
| C25 | C24 | C22 | 120.1° | 119.9° |
| C25 | C24 | H14 | 120.0° | 120.0° |
| C24 | C25 | H15 | 119.8° | 120.0° |
| C24 | C22 | N23 | 120.1° | 120.0° |
| C22 | C24 | H14 | 119.9° | 120.1° |
| C22 | N23 | H11 | 109.5° | 120.0° |
| C22 | N23 | H13 | 109.5° | 120.0° |
| H4 | C13 | H5 | 109.4° | 109.2° |
| H11 | N23 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 180.0° | 179.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | CL1 | 179.5° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.4° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H2 | 179.4° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C2 | CL1 | C7 | 179.6° | 179.6° |
| C3 | C2 | C7 | C6 | 0.5° | 0.2° |
| C3 | C2 | C7 | S8 | 177.8° | 179.8° |
| C2 | C3 | C4 | H1 | 179.6° | 179.8° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H3 | 179.9° | 179.9° |
| C5 | C4 | C3 | H6 | 179.6° | 180.0° |
| CL1 | C2 | C7 | C6 | 179.1° | 179.8° |
| CL1 | C2 | C7 | S8 | 2.6° | 0.2° |
| CL1 | C2 | C3 | H6 | 0.5° | 0.4° |
| C2 | C7 | C6 | C5 | 0.4° | 0.0° |
| C2 | C7 | C6 | S8 | 178.3° | 180.0° |
| C2 | C7 | S8 | C9 | 163.5° | 173.9° |
| C2 | C7 | C6 | H3 | 179.6° | 180.0° |
| C7 | C2 | C3 | H6 | 179.9° | 180.0° |
| O11 | C10 | C9 | S8 | 0.5° | 0.5° |
| O11 | C10 | C9 | C13 | 178.5° | 180.0° |
| O11 | C10 | C9 | C28 | 179.4° | 179.4° |
| O11 | C10 | C13 | C14 | 153.2° | 159.1° |
| O11 | C10 | C13 | H4 | 86.6° | 38.9° |
| O11 | C10 | C13 | H5 | 32.9° | 80.6° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | S8 | 177.8° | 180.0° |
| C6 | C5 | C4 | H1 | 179.5° | 180.0° |
| C6 | C7 | S8 | C9 | 14.8° | 6.1° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C7 | S8 | C9 | C10 | 79.7° | 113.7° |
| C7 | S8 | C9 | C28 | 100.1° | 66.4° |
| S8 | C7 | C6 | H3 | 2.2° | 0.0° |
| S8 | C9 | C10 | C28 | 179.9° | 179.9° |
| S8 | C9 | C10 | C13 | 178.9° | 179.4° |
| S8 | C9 | C28 | O29 | 0.9° | 9.7° |
| S8 | C9 | C28 | O27 | 177.7° | 170.3° |
| C9 | C10 | C13 | C14 | 25.3° | 20.9° |
| C10 | C9 | C28 | O29 | 179.3° | 170.2° |
| C10 | C9 | C28 | O27 | 2.2° | 9.8° |
| C9 | C10 | C13 | H4 | 94.9° | 141.2° |
| C9 | C10 | C13 | H5 | 145.6° | 99.3° |
| C9 | C10 | O11 | H12 | 180.0° | 5.2° |
| C13 | C10 | C9 | C28 | 0.9° | 0.6° |
| C10 | C13 | C14 | H4 | 120.2° | 120.3° |
| C10 | C13 | C14 | H5 | 120.2° | 120.2° |
| C10 | C13 | C14 | C15 | 70.5° | 70.9° |
| C10 | C13 | C14 | O27 | 48.2° | 49.0° |
| C10 | C13 | C14 | C20 | 163.6° | 168.8° |
| C10 | C13 | H4 | H5 | 119.4° | 119.6° |
| C13 | C10 | O11 | H12 | 1.5° | 174.8° |
| C9 | C28 | O29 | O27 | 178.5° | 180.0° |
| C9 | C28 | O27 | C14 | 26.5° | 41.7° |
| C13 | C14 | C15 | C19 | 40.0° | 149.3° |
| C13 | C14 | C15 | O27 | 117.8° | 119.5° |
| C13 | C14 | C15 | C20 | 119.9° | 120.3° |
| C13 | C14 | C15 | C16 | 133.2° | 30.5° |
| C13 | C14 | O27 | C28 | 51.7° | 61.6° |
| C13 | C14 | O27 | C20 | 114.9° | 119.8° |
| C13 | C14 | C20 | C26 | 84.3° | 30.5° |
| C13 | C14 | C20 | C21 | 91.6° | 149.2° |
| C14 | C13 | H4 | H5 | 119.4° | 119.6° |
| C19 | C18 | S17 | H8 | 180.0° | 179.4° |
| C18 | C19 | C15 | H9 | 180.0° | 179.5° |
| C18 | C19 | C15 | C14 | 176.9° | 179.7° |
| C18 | C19 | C15 | C16 | 3.3° | 0.5° |
| C19 | C18 | S17 | C16 | 0.4° | 0.3° |
| S17 | C18 | C19 | C15 | 2.1° | 0.5° |
| C18 | S17 | C16 | C15 | 1.4° | 0.0° |
| C18 | S17 | C16 | H7 | 178.6° | 179.9° |
| S17 | C18 | C19 | H9 | 177.9° | 180.0° |
| C19 | C15 | C14 | C16 | 173.2° | 179.7° |
| C19 | C15 | C16 | S17 | 2.8° | 0.3° |
| C19 | C15 | C14 | O27 | 157.8° | 29.8° |
| C19 | C15 | C14 | C20 | 79.9° | 90.5° |
| C19 | C15 | C16 | H7 | 177.2° | 179.8° |
| C15 | C19 | C18 | H8 | 177.9° | 179.9° |
| C15 | C14 | O27 | C28 | 65.8° | 58.4° |
| C14 | C15 | C16 | S17 | 176.7° | 180.0° |
| C15 | C14 | O27 | C20 | 127.6° | 120.3° |
| C15 | C14 | C20 | C26 | 36.2° | 89.8° |
| C15 | C14 | C20 | C21 | 147.9° | 90.5° |
| C15 | C14 | C13 | H4 | 169.3° | 49.4° |
| C15 | C14 | C13 | H5 | 49.7° | 168.9° |
| C14 | C15 | C16 | H7 | 3.3° | 0.1° |
| C14 | C15 | C19 | H9 | 3.0° | 0.2° |
| C15 | C16 | S17 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | O27 | 15.4° | 150.0° |
| C16 | C15 | C14 | C20 | 106.9° | 89.8° |
| C16 | C15 | C19 | H9 | 176.7° | 180.0° |
| O29 | C28 | O27 | C14 | 152.1° | 138.3° |
| C28 | O27 | C14 | C20 | 166.7° | 178.6° |
| C16 | S17 | C18 | H8 | 179.6° | 179.7° |
| O27 | C14 | C20 | C26 | 159.7° | 150.0° |
| O27 | C14 | C20 | C21 | 24.4° | 29.8° |
| O27 | C14 | C13 | H4 | 72.0° | 169.2° |
| O27 | C14 | C13 | H5 | 168.4° | 71.2° |
| C14 | C20 | C26 | C21 | 175.9° | 179.7° |
| C14 | C20 | C26 | C25 | 177.9° | 179.8° |
| C14 | C20 | C21 | C22 | 177.9° | 180.0° |
| C20 | C14 | C13 | H4 | 43.4° | 70.9° |
| C20 | C14 | C13 | H5 | 76.2° | 48.6° |
| C14 | C20 | C21 | H10 | 2.1° | 0.0° |
| C14 | C20 | C26 | H16 | 2.1° | 0.1° |
| C20 | C26 | C25 | H16 | 180.0° | 179.7° |
| C26 | C20 | C21 | C22 | 1.9° | 0.3° |
| C20 | C26 | C25 | C24 | 0.9° | 0.5° |
| C26 | C20 | C21 | H10 | 178.1° | 179.7° |
| C20 | C26 | C25 | H15 | 179.1° | 179.7° |
| C21 | C20 | C26 | C25 | 2.0° | 0.5° |
| C20 | C21 | C22 | H10 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.7° | 0.0° |
| C20 | C21 | C22 | N23 | 179.7° | 179.9° |
| C21 | C20 | C26 | H16 | 178.0° | 179.8° |
| C26 | C25 | C24 | H15 | 180.0° | 179.8° |
| C26 | C25 | C24 | C22 | 0.3° | 0.3° |
| C26 | C25 | C24 | H14 | 179.7° | 179.8° |
| C21 | C22 | C24 | C25 | 0.4° | 0.0° |
| C21 | C22 | C24 | N23 | 179.0° | 179.9° |
| C21 | C22 | N23 | H11 | 180.0° | 0.1° |
| C21 | C22 | N23 | H13 | 60.0° | 180.0° |
| C21 | C22 | C24 | H14 | 179.6° | 180.0° |
| C25 | C24 | C22 | H14 | 180.0° | 179.9° |
| C25 | C24 | C22 | N23 | 178.6° | 179.9° |
| C24 | C25 | C26 | H16 | 179.1° | 179.8° |
| C24 | C22 | C21 | H10 | 179.3° | 180.0° |
| C24 | C22 | N23 | H11 | 1.0° | 180.0° |
| C24 | C22 | N23 | H13 | 121.0° | 0.1° |
| C22 | C24 | C25 | H15 | 179.7° | 179.9° |
| N23 | C22 | C21 | H10 | 0.3° | 0.1° |
| C22 | N23 | H11 | H13 | 120.0° | 179.9° |
| N23 | C22 | C24 | H14 | 1.4° | 0.1° |
| H1 | C4 | C5 | H2 | 0.5° | 0.0° |
| H1 | C4 | C3 | H6 | 0.4° | 0.2° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H8 | C18 | C19 | H9 | 2.1° | 0.6° |
| H14 | C24 | C25 | H15 | 0.3° | 0.0° |
| H15 | C25 | C26 | H16 | 0.9° | 0.0° |
