VXH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.77Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | O2 | sing | 1.52Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C4 | C | 123.5° | 120.7° |
| C4 | N | C3 | 117.4° | 121.7° |
| N | C4 | H2 | 118.3° | 119.6° |
| C4 | C | C1 | 118.7° | 119.2° |
| C | C4 | H2 | 118.3° | 119.7° |
| C4 | C | H4 | 120.7° | 120.4° |
| N | C3 | C2 | 123.1° | 120.7° |
| N | C3 | H3 | 118.5° | 119.6° |
| C | C1 | C2 | 118.6° | 118.4° |
| C | C1 | H1 | 120.7° | 120.8° |
| C1 | C | H4 | 120.7° | 120.5° |
| C3 | C2 | C1 | 118.8° | 119.2° |
| C3 | C2 | S | 121.6° | 120.4° |
| C2 | C3 | H3 | 118.4° | 119.6° |
| C1 | C2 | S | 119.6° | 120.4° |
| C2 | C1 | H1 | 120.7° | 120.8° |
| C2 | S | O | 106.7° | 106.4° |
| C2 | S | O1 | 106.6° | 106.4° |
| C2 | S | O2 | 106.2° | 107.2° |
| O | S | O1 | 114.0° | 123.2° |
| O | S | O2 | 111.4° | 106.4° |
| O1 | S | O2 | 111.4° | 106.4° |
| S | O2 | H5 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C | H2 | 180.0° | 179.8° |
| N | C4 | C | C1 | 0.0° | 0.0° |
| C4 | N | C3 | C2 | 0.0° | 0.5° |
| C4 | N | C3 | H3 | 180.0° | 180.0° |
| N | C4 | C | H4 | 179.9° | 180.0° |
| C | C4 | N | C3 | 0.0° | 0.2° |
| C4 | C | C1 | H4 | 180.0° | 180.0° |
| C4 | C | C1 | C2 | 0.0° | 0.0° |
| C4 | C | C1 | H1 | 180.0° | 179.7° |
| N | C3 | C2 | H3 | 180.0° | 179.5° |
| N | C3 | C2 | C1 | 0.1° | 0.6° |
| N | C3 | C2 | S | 179.9° | 179.5° |
| C3 | N | C4 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 0.1° | 0.3° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | S | 179.9° | 179.8° |
| C1 | C | C4 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | S | 180.0° | 179.9° |
| C3 | C2 | S | O | 73.7° | 23.5° |
| C3 | C2 | S | O1 | 164.1° | 156.4° |
| C3 | C2 | S | O2 | 45.2° | 90.1° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C1 | C2 | S | O | 106.3° | 156.5° |
| C1 | C2 | S | O1 | 15.9° | 23.5° |
| C1 | C2 | S | O2 | 134.8° | 90.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C | H4 | 180.0° | 180.0° |
| C2 | S | O | O1 | 117.3° | 123.0° |
| C2 | S | O | O2 | 115.5° | 114.1° |
| C2 | S | O1 | O2 | 115.4° | 114.0° |
| S | C2 | C1 | H1 | 0.1° | 0.1° |
| S | C2 | C3 | H3 | 0.1° | 0.0° |
| C2 | S | O2 | H5 | 115.7° | 180.0° |
| O | S | O1 | O2 | 127.2° | 123.0° |
| O | S | O2 | H5 | 128.6° | 66.5° |
| O1 | S | O2 | H5 | 0.0° | 66.5° |
| H1 | C1 | C | H4 | 0.0° | 0.3° |
| H2 | C4 | C | H4 | 0.1° | 0.2° |
