PVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C1 | sing | 1.76Å | 1.73Å | |
| S | C7 | sing | 1.76Å | 1.41Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| O2 | S | doub | 1.42Å | 1.44Å | |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.31Å | 1.54Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H8A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S | C7 | 114.2° | 107.2° |
| C1 | S | O1 | 107.0° | 106.5° |
| C1 | S | O2 | 110.2° | 106.4° |
| S | C1 | C6 | 122.2° | 120.0° |
| S | C1 | C2 | 120.8° | 120.1° |
| C7 | S | O1 | 108.9° | 106.4° |
| C7 | S | O2 | 108.4° | 106.4° |
| S | C7 | H7 | 125.3° | 120.0° |
| S | C7 | C8 | 109.5° | 120.0° |
| O1 | S | O2 | 108.0° | 123.1° |
| C6 | C1 | C2 | 117.0° | 119.9° |
| C1 | C6 | C5 | 121.6° | 120.0° |
| C1 | C6 | H6 | 119.2° | 120.0° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.6° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| H5 | C5 | C6 | 119.8° | 120.1° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| H7 | C7 | C8 | 125.3° | 120.0° |
| C7 | C8 | H8 | 114.8° | 120.0° |
| C7 | C8 | H8A | 122.6° | 120.0° |
| H8 | C8 | H8A | 122.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S | C7 | O1 | 119.4° | 113.6° |
| C1 | S | C7 | O2 | 123.3° | 113.5° |
| C1 | S | O1 | O2 | 118.7° | 123.0° |
| S | C1 | C6 | C2 | 179.7° | 179.8° |
| S | C1 | C2 | C3 | 179.4° | 180.0° |
| S | C1 | C2 | H2 | 0.6° | 0.1° |
| S | C1 | C6 | C5 | 179.3° | 179.8° |
| S | C1 | C6 | H6 | 0.7° | 0.1° |
| C1 | S | C7 | H7 | 39.2° | 65.0° |
| C1 | S | C7 | C8 | 140.8° | 115.0° |
| C7 | S | O1 | O2 | 117.5° | 122.9° |
| C7 | S | C1 | C6 | 0.4° | 90.0° |
| C7 | S | C1 | C2 | 179.2° | 89.8° |
| S | C7 | H7 | C8 | 180.0° | 179.9° |
| S | C7 | C8 | H8 | 0.0° | 180.0° |
| S | C7 | C8 | H8A | 180.0° | 0.1° |
| O1 | S | C1 | C6 | 120.9° | 23.5° |
| O1 | S | C1 | C2 | 58.8° | 156.7° |
| O1 | S | C7 | H7 | 158.6° | 48.6° |
| O1 | S | C7 | C8 | 21.4° | 131.5° |
| O2 | S | C1 | C6 | 121.9° | 156.4° |
| O2 | S | C1 | C2 | 58.4° | 23.8° |
| O2 | S | C7 | H7 | 84.1° | 178.5° |
| O2 | S | C7 | C8 | 95.9° | 1.4° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C1 | C6 | C5 | H5 | 179.7° | 179.8° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.4° |
| C2 | C1 | C6 | H6 | 179.6° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| H3 | C3 | C4 | C5 | 180.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | H5 | C6 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H4 | C4 | C5 | C6 | 179.9° | 179.9° |
| H5 | C5 | C6 | H6 | 0.3° | 0.1° |
| H7 | C7 | C8 | H8 | 180.0° | 0.1° |
| H7 | C7 | C8 | H8A | 0.0° | 180.0° |
| C7 | C8 | H8 | H8A | 180.0° | 179.9° |
