VWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S | doub | 1.42Å | 1.45Å | |
| O1 | S | doub | 1.42Å | 1.45Å | |
| S | O | sing | 1.52Å | 1.45Å | |
| S | C9 | sing | 1.76Å | 1.77Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| O | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S | O1 | 111.2° | 123.1° |
| O2 | S | O | 111.4° | 106.4° |
| O2 | S | C9 | 105.8° | 106.4° |
| O1 | S | O | 114.3° | 106.4° |
| O1 | S | C9 | 106.7° | 106.4° |
| O | S | C9 | 106.8° | 107.3° |
| S | O | H10 | 109.5° | 114.0° |
| S | C9 | C10 | 119.7° | 119.9° |
| S | C9 | C8 | 119.6° | 119.9° |
| C10 | C9 | C8 | 120.6° | 120.3° |
| C9 | C10 | C11 | 119.4° | 120.1° |
| C9 | C10 | H7 | 120.3° | 119.9° |
| C9 | C8 | C7 | 119.4° | 120.1° |
| C9 | C8 | H6 | 120.3° | 119.9° |
| C10 | C11 | C6 | 121.4° | 119.9° |
| C11 | C10 | H7 | 120.3° | 120.0° |
| C10 | C11 | H8 | 119.3° | 120.0° |
| C8 | C7 | C6 | 121.4° | 119.9° |
| C8 | C7 | H1 | 119.3° | 120.0° |
| C7 | C8 | H6 | 120.3° | 119.9° |
| C11 | C6 | C7 | 117.9° | 119.8° |
| C11 | C6 | C3 | 121.1° | 120.1° |
| C6 | C11 | H8 | 119.3° | 120.1° |
| C7 | C6 | C3 | 121.0° | 120.1° |
| C6 | C7 | H1 | 119.3° | 120.1° |
| C6 | C3 | C2 | 120.9° | 120.2° |
| C6 | C3 | C4 | 121.0° | 120.2° |
| C2 | C3 | C4 | 118.0° | 119.7° |
| C3 | C2 | C1 | 120.7° | 119.9° |
| C3 | C2 | H4 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C2 | C1 | C | 120.4° | 120.1° |
| C1 | C2 | H4 | 119.6° | 120.1° |
| C2 | C1 | H5 | 119.8° | 119.9° |
| C4 | C5 | C | 120.3° | 120.1° |
| C5 | C4 | H2 | 119.6° | 120.1° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C1 | C | C5 | 119.7° | 120.2° |
| C | C1 | H5 | 119.8° | 119.9° |
| C1 | C | H9 | 120.1° | 119.9° |
| C | C5 | H3 | 119.8° | 120.0° |
| C5 | C | H9 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S | O1 | O | 127.2° | 122.9° |
| O2 | S | O1 | C9 | 114.9° | 122.9° |
| O2 | S | O | C9 | 115.0° | 113.5° |
| O2 | S | C9 | C10 | 44.7° | 23.5° |
| O2 | S | C9 | C8 | 133.0° | 156.7° |
| O2 | S | O | H10 | 0.0° | 66.5° |
| O1 | S | O | C9 | 117.8° | 113.6° |
| O1 | S | C9 | C10 | 73.8° | 156.4° |
| O1 | S | C9 | C8 | 108.5° | 23.8° |
| O1 | S | O | H10 | 127.1° | 66.4° |
| O | S | C9 | C10 | 163.5° | 90.0° |
| O | S | C9 | C8 | 14.2° | 89.8° |
| S | C9 | C10 | C8 | 177.7° | 179.8° |
| S | C9 | C10 | C11 | 176.5° | 180.0° |
| S | C9 | C8 | C7 | 176.6° | 179.8° |
| S | C9 | C8 | H6 | 3.4° | 0.2° |
| S | C9 | C10 | H7 | 3.5° | 0.2° |
| C9 | S | O | H10 | 115.0° | 180.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 1.1° | 0.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.5° |
| C10 | C9 | C8 | H6 | 178.9° | 180.0° |
| C9 | C10 | C11 | H8 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 1.1° | 0.2° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C8 | C9 | C10 | H7 | 178.9° | 180.0° |
| C10 | C11 | C6 | H8 | 180.0° | 179.5° |
| C10 | C11 | C6 | C7 | 0.9° | 0.6° |
| C10 | C11 | C6 | C3 | 177.6° | 179.5° |
| C8 | C7 | C6 | C11 | 0.9° | 0.3° |
| C8 | C7 | C6 | H1 | 180.0° | 179.6° |
| C8 | C7 | C6 | C3 | 177.5° | 179.7° |
| C11 | C6 | C7 | C3 | 178.4° | 179.9° |
| C11 | C6 | C3 | C2 | 35.7° | 0.1° |
| C11 | C6 | C3 | C4 | 146.0° | 180.0° |
| C11 | C6 | C7 | H1 | 179.1° | 180.0° |
| C6 | C11 | C10 | H7 | 179.9° | 179.7° |
| C7 | C6 | C3 | C2 | 142.7° | 180.0° |
| C7 | C6 | C3 | C4 | 35.6° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C11 | H8 | 179.2° | 179.9° |
| C6 | C3 | C2 | C4 | 178.4° | 179.9° |
| C6 | C3 | C2 | C1 | 177.8° | 180.0° |
| C6 | C3 | C4 | C5 | 177.8° | 179.9° |
| C3 | C6 | C7 | H1 | 2.5° | 0.1° |
| C6 | C3 | C4 | H2 | 2.2° | 0.2° |
| C6 | C3 | C2 | H4 | 2.2° | 0.1° |
| C3 | C6 | C11 | H8 | 2.4° | 0.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C | 0.1° | 0.2° |
| C2 | C3 | C4 | H2 | 179.4° | 179.7° |
| C3 | C2 | C1 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C | 0.2° | 0.3° |
| C3 | C4 | C5 | H3 | 179.8° | 179.8° |
| C4 | C3 | C2 | H4 | 179.4° | 180.0° |
| C2 | C1 | C | H5 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.3° | 0.5° |
| C2 | C1 | C | H9 | 179.7° | 180.0° |
| C4 | C5 | C | C1 | 0.2° | 0.6° |
| C4 | C5 | C | H3 | 180.0° | 179.9° |
| C4 | C5 | C | H9 | 179.7° | 180.0° |
| C1 | C | C5 | H9 | 180.0° | 179.4° |
| C1 | C | C5 | H3 | 179.7° | 179.5° |
| C | C1 | C2 | H4 | 179.9° | 179.7° |
| C | C5 | C4 | H2 | 179.8° | 180.0° |
| C5 | C | C1 | H5 | 179.7° | 179.7° |
| H1 | C7 | C8 | H6 | 0.0° | 0.3° |
| H2 | C4 | C5 | H3 | 0.2° | 0.1° |
| H3 | C5 | C | H9 | 0.3° | 0.1° |
| H4 | C2 | C1 | H5 | 0.1° | 0.0° |
| H5 | C1 | C | H9 | 0.3° | 0.3° |
| H7 | C10 | C11 | H8 | 0.2° | 0.2° |
