VWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C6 | doub | 1.21Å | 1.31Å | |
| O3 | C6 | sing | 1.35Å | 1.22Å | |
| C6 | C3 | sing | 1.48Å | 1.49Å | |
| F | C2 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| O2 | S | doub | 1.42Å | 1.52Å | |
| S | O1 | doub | 1.42Å | 1.45Å | |
| S | O | sing | 1.52Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| O | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C6 | O3 | 123.5° | 120.0° |
| O4 | C6 | C3 | 114.9° | 120.0° |
| O3 | C6 | C3 | 121.6° | 120.0° |
| C6 | O3 | H3 | 109.5° | 117.0° |
| C6 | C3 | C2 | 123.7° | 120.1° |
| C6 | C3 | C4 | 119.0° | 120.2° |
| F | C2 | C3 | 118.9° | 120.2° |
| F | C2 | C1 | 118.2° | 120.1° |
| C2 | C3 | C4 | 117.3° | 119.7° |
| C3 | C2 | C1 | 122.9° | 119.8° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C3 | C4 | H2 | 119.8° | 120.1° |
| C2 | C1 | C | 119.1° | 120.1° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C4 | C5 | C | 120.8° | 120.2° |
| C4 | C5 | S | 119.8° | 119.9° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C1 | C | C5 | 119.5° | 120.4° |
| C | C1 | H1 | 120.4° | 119.9° |
| C1 | C | H4 | 120.3° | 119.8° |
| C | C5 | S | 119.5° | 119.9° |
| C5 | C | H4 | 120.2° | 119.8° |
| C5 | S | O2 | 106.8° | 106.4° |
| C5 | S | O1 | 106.6° | 106.4° |
| C5 | S | O | 106.4° | 107.2° |
| O2 | S | O1 | 111.5° | 123.2° |
| O2 | S | O | 111.6° | 106.4° |
| O1 | S | O | 113.4° | 106.4° |
| S | O | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C6 | O3 | C3 | 179.9° | 180.0° |
| O4 | C6 | C3 | C2 | 10.9° | 0.0° |
| O4 | C6 | C3 | C4 | 169.3° | 180.0° |
| O4 | C6 | O3 | H3 | 0.0° | 0.0° |
| O3 | C6 | C3 | C2 | 169.0° | 180.0° |
| O3 | C6 | C3 | C4 | 10.7° | 0.0° |
| C6 | C3 | C2 | F | 0.2° | 0.0° |
| C6 | C3 | C2 | C4 | 179.8° | 180.0° |
| C6 | C3 | C2 | C1 | 179.8° | 180.0° |
| C6 | C3 | C4 | C5 | 179.8° | 180.0° |
| C6 | C3 | C4 | H2 | 0.2° | 0.0° |
| C3 | C6 | O3 | H3 | 179.9° | 180.0° |
| F | C2 | C3 | C1 | 179.6° | 180.0° |
| F | C2 | C3 | C4 | 179.5° | 180.0° |
| F | C2 | C1 | C | 179.5° | 180.0° |
| F | C2 | C1 | H1 | 0.5° | 0.2° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.1° | 0.0° |
| C3 | C4 | C5 | S | 179.1° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | C5 | 0.1° | 0.0° |
| C2 | C1 | C | H4 | 179.9° | 179.8° |
| C4 | C5 | C | C1 | 0.1° | 0.0° |
| C4 | C5 | C | S | 179.2° | 180.0° |
| C4 | C5 | S | O2 | 66.5° | 23.6° |
| C4 | C5 | S | O1 | 52.9° | 156.5° |
| C4 | C5 | S | O | 174.2° | 90.0° |
| C4 | C5 | C | H4 | 179.9° | 179.8° |
| C1 | C | C5 | H4 | 180.0° | 179.8° |
| C1 | C | C5 | S | 179.0° | 180.0° |
| C | C5 | S | O2 | 114.4° | 156.5° |
| C | C5 | S | O1 | 126.3° | 23.5° |
| C | C5 | S | O | 5.0° | 90.0° |
| C5 | C | C1 | H1 | 179.8° | 179.8° |
| C | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | S | O2 | O1 | 116.1° | 122.9° |
| C5 | S | O2 | O | 115.9° | 114.1° |
| C5 | S | O1 | O | 116.7° | 114.1° |
| S | C5 | C4 | H2 | 0.9° | 0.0° |
| S | C5 | C | H4 | 1.0° | 0.2° |
| C5 | S | O | H5 | 116.9° | 180.0° |
| O2 | S | O1 | O | 127.1° | 123.0° |
| O2 | S | O | H5 | 127.0° | 66.5° |
| O1 | S | O | H5 | 0.0° | 66.5° |
| H1 | C1 | C | H4 | 0.2° | 0.0° |
