WDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | O7 | doub | 1.42Å | 1.46Å | |
| S2 | C5 | sing | 1.76Å | 1.79Å | |
| S2 | C1 | sing | 1.76Å | 1.74Å | |
| C10 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| O13 | C8 | sing | 1.36Å | 1.34Å | |
| C8 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | N16 | sing | 1.48Å | 1.42Å | |
| N16 | O18 | doub | 1.22Å | 1.25Å | |
| N16 | O19 | sing | 1.22Å | 1.28Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O13 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S2 | O7 | 128.7° | 123.2° |
| O6 | S2 | C5 | 100.9° | 106.4° |
| O6 | S2 | C1 | 114.5° | 106.5° |
| O7 | S2 | C5 | 105.8° | 106.4° |
| O7 | S2 | C1 | 99.8° | 106.4° |
| C5 | S2 | C1 | 105.2° | 107.2° |
| S2 | C5 | C10 | 114.7° | 120.0° |
| S2 | C5 | C11 | 125.9° | 120.0° |
| S2 | C1 | C3 | 112.0° | 119.9° |
| S2 | C1 | C4 | 122.9° | 120.0° |
| C5 | C10 | C14 | 119.5° | 120.0° |
| C10 | C5 | C11 | 119.3° | 120.0° |
| C5 | C10 | H5 | 120.2° | 120.0° |
| C10 | C14 | C17 | 123.7° | 119.9° |
| C10 | C14 | H2 | 118.2° | 120.1° |
| C14 | C10 | H5 | 120.2° | 120.0° |
| C5 | C11 | C15 | 118.7° | 120.0° |
| C5 | C11 | H6 | 120.6° | 120.0° |
| C14 | C17 | C15 | 114.6° | 120.0° |
| C14 | C17 | H1 | 122.7° | 119.9° |
| C17 | C14 | H2 | 118.2° | 120.0° |
| C11 | C15 | C17 | 124.1° | 120.0° |
| C11 | C15 | H3 | 117.9° | 120.0° |
| C15 | C11 | H6 | 120.6° | 120.0° |
| C1 | C3 | C8 | 114.9° | 119.9° |
| C3 | C1 | C4 | 125.2° | 120.1° |
| C1 | C3 | H8 | 122.5° | 120.0° |
| C3 | C8 | O13 | 117.7° | 120.0° |
| C3 | C8 | C12 | 123.0° | 119.9° |
| C8 | C3 | H8 | 122.6° | 120.0° |
| C1 | C4 | C9 | 117.8° | 120.2° |
| C1 | C4 | H7 | 121.1° | 120.0° |
| C15 | C17 | H1 | 122.7° | 120.0° |
| C17 | C15 | H3 | 117.9° | 120.0° |
| O13 | C8 | C12 | 119.2° | 120.0° |
| C8 | O13 | H9 | 109.5° | 114.0° |
| C8 | C12 | C9 | 119.8° | 119.9° |
| C8 | C12 | N16 | 124.5° | 120.0° |
| C4 | C9 | C12 | 119.3° | 120.0° |
| C4 | C9 | H4 | 120.3° | 120.0° |
| C9 | C4 | H7 | 121.1° | 119.9° |
| C9 | C12 | N16 | 115.5° | 120.1° |
| C12 | C9 | H4 | 120.4° | 119.9° |
| C12 | N16 | O18 | 122.0° | 120.0° |
| C12 | N16 | O19 | 124.3° | 120.0° |
| O18 | N16 | O19 | 112.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S2 | O7 | C5 | 118.5° | 122.9° |
| O6 | S2 | O7 | C1 | 132.6° | 123.0° |
| O6 | S2 | C5 | C1 | 119.3° | 113.6° |
| O6 | S2 | C5 | C10 | 111.5° | 156.4° |
| O6 | S2 | C5 | C11 | 67.3° | 23.3° |
| O6 | S2 | C1 | C3 | 16.7° | 23.5° |
| O6 | S2 | C1 | C4 | 163.4° | 156.7° |
| O7 | S2 | C5 | C1 | 105.1° | 113.5° |
| O7 | S2 | C5 | C10 | 24.1° | 23.6° |
| O7 | S2 | C5 | C11 | 157.0° | 156.2° |
| O7 | S2 | C1 | C3 | 157.6° | 156.4° |
| O7 | S2 | C1 | C4 | 22.6° | 23.8° |
| S2 | C5 | C10 | C11 | 178.9° | 179.8° |
| S2 | C5 | C10 | C14 | 179.8° | 180.0° |
| S2 | C5 | C11 | C15 | 179.7° | 179.7° |
| C5 | S2 | C1 | C3 | 93.0° | 90.0° |
| C5 | S2 | C1 | C4 | 86.9° | 89.8° |
| S2 | C5 | C10 | H5 | 0.2° | 0.2° |
| S2 | C5 | C11 | H6 | 0.3° | 0.3° |
| C1 | S2 | C5 | C10 | 129.2° | 90.0° |
| C1 | S2 | C5 | C11 | 52.0° | 90.3° |
| S2 | C1 | C3 | C4 | 179.9° | 179.8° |
| S2 | C1 | C3 | C8 | 178.2° | 180.0° |
| S2 | C1 | C4 | C9 | 177.1° | 179.8° |
| S2 | C1 | C4 | H7 | 2.9° | 0.2° |
| S2 | C1 | C3 | H8 | 1.8° | 0.2° |
| C5 | C10 | C14 | H5 | 180.0° | 179.8° |
| C5 | C10 | C14 | C17 | 0.1° | 0.0° |
| C10 | C5 | C11 | C15 | 1.5° | 0.5° |
| C5 | C10 | C14 | H2 | 180.0° | 180.0° |
| C10 | C5 | C11 | H6 | 178.5° | 180.0° |
| C14 | C10 | C5 | C11 | 0.9° | 0.2° |
| C10 | C14 | C17 | H2 | 180.0° | 179.9° |
| C10 | C14 | C17 | C15 | 0.3° | 0.0° |
| C10 | C14 | C17 | H1 | 179.7° | 179.7° |
| C5 | C11 | C15 | H6 | 180.0° | 179.4° |
| C5 | C11 | C15 | C17 | 1.3° | 0.5° |
| C5 | C11 | C15 | H3 | 178.7° | 179.5° |
| C11 | C5 | C10 | H5 | 179.1° | 180.0° |
| C14 | C17 | C15 | C11 | 0.4° | 0.2° |
| C14 | C17 | C15 | H1 | 180.0° | 179.8° |
| C14 | C17 | C15 | H3 | 179.6° | 179.8° |
| C17 | C14 | C10 | H5 | 180.0° | 179.7° |
| C11 | C15 | C17 | H3 | 180.0° | 180.0° |
| C11 | C15 | C17 | H1 | 179.6° | 180.0° |
| C1 | C3 | C8 | H8 | 180.0° | 179.8° |
| C1 | C3 | C8 | O13 | 177.4° | 180.0° |
| C1 | C3 | C8 | C12 | 0.1° | 0.2° |
| C3 | C1 | C4 | C9 | 2.7° | 0.0° |
| C3 | C1 | C4 | H7 | 177.3° | 180.0° |
| C8 | C3 | C1 | C4 | 1.7° | 0.2° |
| C3 | C8 | O13 | C12 | 177.6° | 179.8° |
| C3 | C8 | C12 | C9 | 0.3° | 0.0° |
| C3 | C8 | C12 | N16 | 174.6° | 180.0° |
| C3 | C8 | O13 | H9 | 178.3° | 90.0° |
| C1 | C4 | C9 | H7 | 180.0° | 180.0° |
| C1 | C4 | C9 | C12 | 2.2° | 0.3° |
| C1 | C4 | C9 | H4 | 177.8° | 180.0° |
| C4 | C1 | C3 | H8 | 178.4° | 180.0° |
| C15 | C17 | C14 | H2 | 179.7° | 180.0° |
| C17 | C15 | C11 | H6 | 178.7° | 179.9° |
| O13 | C8 | C12 | C9 | 177.8° | 179.7° |
| O13 | C8 | C12 | N16 | 2.9° | 0.3° |
| O13 | C8 | C3 | H8 | 2.6° | 0.3° |
| C8 | C12 | C9 | C4 | 0.8° | 0.3° |
| C8 | C12 | C9 | N16 | 175.3° | 180.0° |
| C8 | C12 | N16 | O18 | 8.0° | 180.0° |
| C8 | C12 | N16 | O19 | 156.8° | 0.0° |
| C8 | C12 | C9 | H4 | 179.2° | 179.9° |
| C12 | C8 | C3 | H8 | 179.9° | 180.0° |
| C12 | C8 | O13 | H9 | 0.7° | 90.2° |
| C4 | C9 | C12 | H4 | 180.0° | 179.7° |
| C4 | C9 | C12 | N16 | 176.1° | 179.7° |
| C9 | C12 | N16 | O18 | 176.9° | 0.0° |
| C9 | C12 | N16 | O19 | 18.3° | 180.0° |
| C12 | C9 | C4 | H7 | 177.8° | 179.8° |
| C12 | N16 | O18 | O19 | 166.5° | 180.0° |
| N16 | C12 | C9 | H4 | 3.9° | 0.0° |
| H1 | C17 | C14 | H2 | 0.3° | 0.2° |
| H1 | C17 | C15 | H3 | 0.4° | 0.0° |
| H2 | C14 | C10 | H5 | 0.0° | 0.2° |
| H3 | C15 | C11 | H6 | 1.3° | 0.1° |
| H4 | C9 | C4 | H7 | 2.2° | 0.1° |
