VUO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C6 | sing | 1.33Å | 1.39Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | S | sing | 1.77Å | 1.74Å | |
| C6 | O2 | doub | 1.22Å | 1.19Å | |
| C6 | S | sing | 1.72Å | 1.80Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C5 | C4 | 120.2° | 119.6° |
| O | C5 | C | 119.3° | 119.7° |
| C5 | O | H3 | 109.5° | 114.0° |
| C4 | C5 | C | 120.5° | 120.7° |
| C5 | C4 | C3 | 119.0° | 120.6° |
| C5 | C4 | H2 | 120.5° | 119.7° |
| C5 | C | C1 | 120.1° | 119.4° |
| C5 | C | H4 | 120.0° | 120.3° |
| C4 | C3 | O1 | 124.9° | 128.4° |
| C4 | C3 | C2 | 120.9° | 117.7° |
| C3 | C4 | H2 | 120.5° | 119.6° |
| C | C1 | C2 | 119.6° | 119.9° |
| C | C1 | H1 | 120.2° | 120.1° |
| C1 | C | H4 | 119.9° | 120.3° |
| O1 | C3 | C2 | 114.2° | 113.9° |
| C3 | O1 | C6 | 112.1° | 119.3° |
| C3 | C2 | C1 | 119.8° | 121.7° |
| C3 | C2 | S | 113.0° | 105.6° |
| O1 | C6 | O2 | 122.2° | 126.7° |
| O1 | C6 | S | 112.4° | 106.6° |
| C1 | C2 | S | 127.2° | 132.7° |
| C2 | C1 | H1 | 120.2° | 120.0° |
| C2 | S | C6 | 88.3° | 94.6° |
| O2 | C6 | S | 125.3° | 126.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C5 | C4 | C | 178.1° | 179.7° |
| O | C5 | C4 | C3 | 179.9° | 180.0° |
| O | C5 | C | C1 | 177.9° | 179.8° |
| O | C5 | C4 | H2 | 0.1° | 0.0° |
| O | C5 | C | H4 | 2.2° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 4.0° | 0.5° |
| C5 | C4 | C3 | O1 | 178.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | O | H3 | 180.0° | 90.0° |
| C4 | C5 | C | H4 | 176.0° | 180.0° |
| C | C5 | C4 | C3 | 1.9° | 0.3° |
| C5 | C | C1 | H4 | 180.0° | 179.5° |
| C5 | C | C1 | C2 | 4.0° | 0.5° |
| C5 | C | C1 | H1 | 176.0° | 179.8° |
| C | C5 | C4 | H2 | 178.1° | 179.7° |
| C | C5 | O | H3 | 1.8° | 89.7° |
| C4 | C3 | O1 | C2 | 178.3° | 179.9° |
| C4 | C3 | O1 | C6 | 179.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.1° |
| C4 | C3 | C2 | S | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 2.0° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | S | 177.7° | 179.7° |
| O1 | C3 | C2 | C1 | 178.4° | 180.0° |
| O1 | C3 | C2 | S | 1.9° | 0.0° |
| C3 | O1 | C6 | O2 | 178.2° | 180.0° |
| C3 | O1 | C6 | S | 0.4° | 0.1° |
| O1 | C3 | C4 | H2 | 1.8° | 0.0° |
| C2 | C3 | O1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | S | 179.7° | 180.0° |
| C3 | C2 | S | C6 | 1.7° | 0.0° |
| C3 | C2 | C1 | H1 | 178.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| O1 | C6 | S | C2 | 1.2° | 0.0° |
| O1 | C6 | O2 | S | 177.6° | 179.9° |
| C1 | C2 | S | C6 | 178.6° | 180.0° |
| C2 | C1 | C | H4 | 176.0° | 180.0° |
| C2 | S | C6 | O2 | 178.9° | 180.0° |
| S | C2 | C1 | H1 | 2.3° | 0.1° |
| H1 | C1 | C | H4 | 4.0° | 0.3° |
