VXC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| BR | C2 | sing | 1.89Å | 1.90Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.47Å | |
| C5 | S | sing | 1.76Å | 1.77Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | O | sing | 1.52Å | 1.44Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| 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) |
| C | C1 | C2 | 119.3° | 120.0° |
| C1 | C | C5 | 119.5° | 120.0° |
| C | C1 | H1 | 120.3° | 120.0° |
| C1 | C | H4 | 120.2° | 120.0° |
| C1 | C2 | BR | 119.2° | 120.0° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C | C5 | S | 119.6° | 120.0° |
| C | C5 | C4 | 120.8° | 120.0° |
| C5 | C | H4 | 120.3° | 120.0° |
| BR | C2 | C3 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| O2 | S | C5 | 106.2° | 106.4° |
| O2 | S | O1 | 111.4° | 123.1° |
| O2 | S | O | 111.4° | 106.4° |
| S | C5 | C4 | 119.6° | 120.0° |
| C5 | S | O1 | 106.6° | 106.4° |
| C5 | S | O | 106.5° | 107.2° |
| C5 | C4 | C3 | 119.5° | 120.0° |
| C5 | C4 | H3 | 120.2° | 120.0° |
| O1 | S | O | 114.1° | 106.4° |
| S | O | H5 | 109.5° | 114.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | H3 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H1 | 180.0° | 179.8° |
| C1 | C | C5 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | BR | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C | C5 | S | 179.4° | 180.0° |
| C1 | C | C5 | C4 | 0.2° | 0.0° |
| C2 | C1 | C | C5 | 0.0° | 0.0° |
| C1 | C2 | BR | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 179.8° | 180.0° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C | C5 | S | O2 | 47.8° | 23.6° |
| C | C5 | S | C4 | 179.6° | 180.0° |
| C | C5 | S | O1 | 71.1° | 156.5° |
| C | C5 | S | O | 166.6° | 90.0° |
| C | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C | C1 | H1 | 179.9° | 179.8° |
| C | C5 | C4 | H3 | 179.7° | 180.0° |
| BR | C2 | C3 | C4 | 179.7° | 180.0° |
| BR | C2 | C1 | H1 | 0.3° | 0.2° |
| BR | C2 | C3 | H2 | 0.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| O2 | S | C5 | O1 | 118.9° | 132.9° |
| O2 | S | C5 | O | 118.9° | 113.6° |
| O2 | S | C5 | C4 | 131.8° | 156.5° |
| O2 | S | O1 | O | 127.3° | 122.9° |
| O2 | S | O | H5 | 0.0° | 66.4° |
| C5 | S | O1 | O | 117.3° | 114.1° |
| S | C5 | C4 | C3 | 179.4° | 180.0° |
| S | C5 | C4 | H3 | 0.7° | 0.0° |
| S | C5 | C | H4 | 0.6° | 0.1° |
| C5 | S | O | H5 | 115.4° | 180.0° |
| C4 | C5 | S | O1 | 109.3° | 23.6° |
| C4 | C5 | S | O | 13.0° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C | H4 | 179.8° | 180.0° |
| O1 | S | O | H5 | 127.3° | 66.4° |
| H1 | C1 | C | H4 | 0.1° | 0.2° |
| H2 | C3 | C4 | H3 | 0.0° | 0.1° |
