WVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.36Å | 1.36Å | |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.76Å | |
| C3 | S | sing | 1.76Å | 1.76Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| S1 | C8 | sing | 1.76Å | 1.77Å | |
| C9 | S1 | sing | 1.76Å | 1.76Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C11 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C13 | sing | 1.36Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | S1 | doub | 1.42Å | 1.44Å | |
| O4 | S1 | doub | 1.42Å | 1.44Å | |
| C8 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| O5 | S | doub | 1.42Å | 1.44Å | |
| S | O6 | doub | 1.42Å | 1.44Å | |
| C19 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| O7 | C20 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| O | H | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 119.8° | 120.0° |
| O | C | C21 | 119.6° | 120.0° |
| C | O | H | 109.5° | 114.0° |
| C | C1 | C2 | 119.4° | 120.0° |
| C1 | C | C21 | 120.5° | 120.0° |
| C | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | S | 119.5° | 120.0° |
| C1 | C2 | C19 | 120.9° | 120.1° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C2 | S | C3 | 105.2° | 107.2° |
| C2 | S | O5 | 107.9° | 106.4° |
| C2 | S | O6 | 107.9° | 106.4° |
| S | C2 | C19 | 119.6° | 119.9° |
| S | C3 | C4 | 119.2° | 119.5° |
| S | C3 | C18 | 119.3° | 119.5° |
| C3 | S | O5 | 107.3° | 106.4° |
| C3 | S | O6 | 108.9° | 106.4° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C4 | C3 | C18 | 121.5° | 121.0° |
| C3 | C4 | H2 | 120.1° | 120.2° |
| C4 | C5 | C6 | 121.9° | 121.2° |
| C4 | C5 | C16 | 119.2° | 119.4° |
| C5 | C4 | H2 | 120.1° | 120.2° |
| C5 | C6 | C7 | 121.1° | 119.6° |
| C6 | C5 | C16 | 118.9° | 119.4° |
| C5 | C6 | H3 | 119.5° | 120.2° |
| C6 | C7 | C8 | 120.1° | 121.0° |
| C6 | C7 | H4 | 120.0° | 119.5° |
| C7 | C6 | H3 | 119.4° | 120.2° |
| C7 | C8 | S1 | 119.0° | 119.5° |
| C7 | C8 | C15 | 121.5° | 121.0° |
| C8 | C7 | H4 | 119.9° | 119.5° |
| C8 | S1 | C9 | 105.1° | 107.2° |
| C8 | S1 | O3 | 108.4° | 106.4° |
| C8 | S1 | O4 | 107.8° | 106.4° |
| S1 | C8 | C15 | 119.5° | 119.5° |
| S1 | C9 | C10 | 119.5° | 120.0° |
| S1 | C9 | C14 | 119.6° | 119.9° |
| C9 | S1 | O3 | 107.9° | 106.4° |
| C9 | S1 | O4 | 107.9° | 106.4° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C10 | C9 | C14 | 120.9° | 120.1° |
| C9 | C10 | H5 | 120.3° | 119.9° |
| C10 | C11 | O1 | 119.0° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H5 | 120.3° | 120.0° |
| O1 | C11 | C12 | 120.5° | 120.0° |
| C11 | O1 | H6 | 109.5° | 114.1° |
| C11 | C12 | C13 | 119.3° | 119.8° |
| C11 | C12 | H7 | 120.3° | 120.1° |
| C12 | C13 | O2 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C13 | C12 | H7 | 120.3° | 120.1° |
| O2 | C13 | C14 | 119.2° | 120.1° |
| C13 | O2 | H8 | 109.5° | 114.1° |
| C13 | C14 | C9 | 119.3° | 120.0° |
| C13 | C14 | H9 | 120.3° | 120.0° |
| C9 | C14 | H9 | 120.4° | 120.0° |
| O3 | S1 | O4 | 119.0° | 123.2° |
| C8 | C15 | C16 | 119.5° | 119.7° |
| C8 | C15 | H10 | 120.3° | 120.2° |
| C15 | C16 | C5 | 118.9° | 119.3° |
| C15 | C16 | C17 | 122.5° | 121.3° |
| C16 | C15 | H10 | 120.2° | 120.2° |
| C5 | C16 | C17 | 118.6° | 119.4° |
| C16 | C17 | C18 | 120.9° | 119.6° |
| C16 | C17 | H11 | 119.5° | 120.2° |
| C17 | C18 | C3 | 120.0° | 121.0° |
| C18 | C17 | H11 | 119.6° | 120.2° |
| C17 | C18 | H12 | 120.0° | 119.5° |
| C3 | C18 | H12 | 120.0° | 119.5° |
| O5 | S | O6 | 118.9° | 123.2° |
| C2 | C19 | C20 | 119.3° | 120.0° |
| C2 | C19 | H13 | 120.3° | 120.0° |
| C19 | C20 | O7 | 119.7° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.0° |
| C20 | C19 | H13 | 120.4° | 120.0° |
| O7 | C20 | C21 | 119.7° | 120.1° |
| C20 | O7 | H14 | 109.5° | 114.0° |
| C20 | C21 | C | 119.3° | 119.9° |
| C20 | C21 | H15 | 120.3° | 120.1° |
| C | C21 | H15 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C21 | 176.0° | 179.8° |
| O | C | C1 | C2 | 174.5° | 180.0° |
| O | C | C21 | C20 | 175.3° | 179.9° |
| O | C | C21 | H15 | 4.7° | 0.1° |
| O | C | C1 | H1 | 5.4° | 0.1° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C | C1 | C2 | S | 178.3° | 180.0° |
| C | C1 | C2 | C19 | 0.6° | 0.1° |
| C1 | C | C21 | C20 | 0.6° | 0.1° |
| C1 | C | C21 | H15 | 179.3° | 180.0° |
| C1 | C | O | H | 180.0° | 90.0° |
| C1 | C2 | S | C19 | 177.7° | 179.9° |
| C1 | C2 | S | C3 | 95.0° | 90.0° |
| C1 | C2 | S | O5 | 150.8° | 156.4° |
| C1 | C2 | S | O6 | 21.2° | 23.5° |
| C1 | C2 | C19 | C20 | 1.1° | 0.1° |
| C2 | C1 | C | C21 | 1.4° | 0.1° |
| C1 | C2 | C19 | H13 | 178.9° | 180.0° |
| C2 | S | C3 | O5 | 114.7° | 113.5° |
| C2 | S | C3 | O6 | 115.4° | 113.5° |
| C2 | S | C3 | C4 | 107.8° | 89.5° |
| C2 | S | C3 | C18 | 73.2° | 90.0° |
| C2 | S | O5 | O6 | 123.1° | 122.9° |
| S | C2 | C19 | C20 | 176.6° | 180.0° |
| S | C2 | C19 | H13 | 3.4° | 0.1° |
| S | C2 | C1 | H1 | 1.8° | 0.0° |
| S | C3 | C4 | C18 | 178.9° | 179.4° |
| S | C3 | C4 | C5 | 179.4° | 179.9° |
| S | C3 | C18 | C17 | 179.0° | 179.9° |
| C3 | S | O5 | O6 | 124.0° | 123.0° |
| C3 | S | C2 | C19 | 82.8° | 90.0° |
| S | C3 | C18 | H12 | 0.9° | 0.0° |
| S | C3 | C4 | H2 | 0.6° | 0.6° |
| C3 | C4 | C5 | H2 | 180.0° | 179.4° |
| C3 | C4 | C5 | C6 | 178.2° | 179.7° |
| C3 | C4 | C5 | C16 | 0.3° | 0.3° |
| C4 | C3 | C18 | C17 | 0.1° | 0.6° |
| C4 | C3 | S | O5 | 137.5° | 24.1° |
| C4 | C3 | S | O6 | 7.6° | 157.0° |
| C4 | C3 | C18 | H12 | 179.9° | 179.4° |
| C4 | C5 | C6 | C16 | 178.5° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 179.9° |
| C4 | C5 | C16 | C15 | 178.3° | 180.0° |
| C4 | C5 | C16 | C17 | 0.1° | 0.1° |
| C5 | C4 | C3 | C18 | 0.5° | 0.6° |
| C4 | C5 | C6 | H3 | 1.4° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C6 | C5 | C16 | C15 | 0.3° | 0.0° |
| C6 | C5 | C16 | C17 | 178.7° | 179.9° |
| C5 | C6 | C7 | H4 | 179.3° | 180.0° |
| C6 | C5 | C4 | H2 | 1.8° | 0.3° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | S1 | 177.0° | 179.9° |
| C6 | C7 | C8 | C15 | 1.1° | 0.1° |
| C7 | C6 | C5 | C16 | 0.0° | 0.1° |
| C7 | C8 | S1 | C15 | 178.1° | 180.0° |
| C7 | C8 | S1 | C9 | 95.1° | 90.0° |
| C7 | C8 | S1 | O3 | 149.8° | 156.5° |
| C7 | C8 | S1 | O4 | 19.8° | 23.5° |
| C7 | C8 | C15 | C16 | 0.8° | 0.1° |
| C7 | C8 | C15 | H10 | 179.3° | 179.9° |
| C8 | C7 | C6 | H3 | 179.3° | 180.0° |
| C8 | S1 | C9 | O3 | 115.5° | 113.5° |
| C8 | S1 | C9 | O4 | 114.8° | 113.5° |
| C8 | S1 | C9 | C10 | 98.1° | 90.3° |
| C8 | S1 | C9 | C14 | 80.0° | 90.0° |
| C8 | S1 | O3 | O4 | 123.5° | 122.9° |
| S1 | C8 | C15 | C16 | 177.3° | 180.0° |
| S1 | C8 | C15 | H10 | 2.7° | 0.1° |
| S1 | C8 | C7 | H4 | 3.0° | 0.0° |
| S1 | C9 | C10 | C14 | 178.1° | 179.7° |
| S1 | C9 | C10 | C11 | 177.4° | 179.7° |
| S1 | C9 | C14 | C13 | 178.1° | 179.7° |
| C9 | S1 | O3 | O4 | 123.2° | 123.0° |
| C9 | S1 | C8 | C15 | 86.8° | 89.9° |
| S1 | C9 | C14 | H9 | 2.0° | 0.0° |
| S1 | C9 | C10 | H5 | 2.6° | 0.3° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | O1 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.0° |
| C10 | C9 | S1 | O3 | 17.3° | 23.3° |
| C10 | C9 | S1 | O4 | 147.0° | 156.2° |
| C10 | C9 | C14 | H9 | 180.0° | 179.7° |
| C10 | C11 | O1 | C12 | 179.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C9 | C14 | 0.7° | 0.0° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C10 | C11 | O1 | H6 | 180.0° | 90.0° |
| O1 | C11 | C12 | C13 | 178.7° | 180.0° |
| O1 | C11 | C10 | H5 | 0.4° | 0.0° |
| O1 | C11 | C12 | H7 | 1.3° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | O2 | 174.6° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C11 | C10 | H5 | 179.6° | 180.0° |
| C12 | C11 | O1 | H6 | 0.8° | 90.0° |
| C12 | C13 | O2 | C14 | 175.9° | 180.0° |
| C12 | C13 | C14 | C9 | 0.9° | 0.0° |
| C12 | C13 | C14 | H9 | 179.1° | 179.7° |
| C12 | C13 | O2 | H8 | 180.0° | 90.0° |
| O2 | C13 | C14 | C9 | 174.9° | 180.0° |
| O2 | C13 | C14 | H9 | 5.1° | 0.3° |
| O2 | C13 | C12 | H7 | 5.4° | 0.0° |
| C13 | C14 | C9 | H9 | 180.0° | 179.7° |
| C14 | C13 | C12 | H7 | 178.8° | 180.0° |
| C14 | C13 | O2 | H8 | 4.1° | 90.0° |
| C14 | C9 | S1 | O3 | 164.6° | 156.5° |
| C14 | C9 | S1 | O4 | 34.9° | 23.5° |
| C14 | C9 | C10 | H5 | 179.3° | 180.0° |
| O3 | S1 | C8 | C15 | 28.3° | 23.6° |
| O4 | S1 | C8 | C15 | 158.3° | 156.5° |
| C8 | C15 | C16 | H10 | 180.0° | 179.9° |
| C8 | C15 | C16 | C5 | 0.1° | 0.1° |
| C8 | C15 | C16 | C17 | 178.3° | 180.0° |
| C15 | C8 | C7 | H4 | 178.9° | 179.9° |
| C15 | C16 | C5 | C17 | 178.4° | 179.9° |
| C15 | C16 | C17 | C18 | 177.9° | 180.0° |
| C15 | C16 | C17 | H11 | 2.2° | 0.4° |
| C5 | C16 | C17 | C18 | 0.4° | 0.1° |
| C5 | C16 | C17 | H11 | 179.5° | 179.7° |
| C5 | C16 | C15 | H10 | 179.9° | 180.0° |
| C16 | C5 | C6 | H3 | 180.0° | 179.9° |
| C16 | C5 | C4 | H2 | 179.6° | 179.7° |
| C16 | C17 | C18 | H11 | 180.0° | 179.7° |
| C16 | C17 | C18 | C3 | 0.3° | 0.3° |
| C16 | C17 | C18 | H12 | 179.7° | 179.7° |
| C17 | C16 | C15 | H10 | 1.7° | 0.1° |
| C17 | C18 | C3 | H12 | 180.0° | 179.9° |
| C18 | C3 | S | O5 | 41.5° | 156.5° |
| C18 | C3 | S | O6 | 171.4° | 23.5° |
| C3 | C18 | C17 | H11 | 179.6° | 180.0° |
| C18 | C3 | C4 | H2 | 179.5° | 180.0° |
| O5 | S | C2 | C19 | 31.5° | 23.5° |
| O6 | S | C2 | C19 | 161.1° | 156.4° |
| C2 | C19 | C20 | H13 | 180.0° | 179.9° |
| C2 | C19 | C20 | O7 | 174.8° | 179.7° |
| C2 | C19 | C20 | C21 | 1.9° | 0.0° |
| C19 | C2 | C1 | H1 | 179.5° | 180.0° |
| C19 | C20 | O7 | C21 | 176.8° | 179.7° |
| C19 | C20 | C21 | C | 1.1° | 0.1° |
| C19 | C20 | C21 | H15 | 179.0° | 180.0° |
| C19 | C20 | O7 | H14 | 180.0° | 90.1° |
| O7 | C20 | C21 | C | 175.7° | 179.7° |
| O7 | C20 | C19 | H13 | 5.2° | 0.2° |
| O7 | C20 | C21 | H15 | 4.3° | 0.2° |
| C20 | C21 | C | H15 | 180.0° | 179.9° |
| C21 | C20 | C19 | H13 | 178.1° | 180.0° |
| C21 | C20 | O7 | H14 | 3.2° | 90.2° |
| C21 | C | C1 | H1 | 178.6° | 179.9° |
| C21 | C | O | H | 4.0° | 90.2° |
| H11 | C17 | C18 | H12 | 0.4° | 0.1° |
| H4 | C7 | C6 | H3 | 0.7° | 0.2° |
