VXZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| O2 | S | doub | 1.42Å | 1.47Å | |
| S | O1 | sing | 1.52Å | 1.45Å | |
| S | C3 | sing | 1.76Å | 1.77Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.49Å | |
| C | N | sing | 1.39Å | 1.38Å | |
| C6 | O4 | doub | 1.22Å | 1.31Å | |
| C6 | O3 | sing | 1.35Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O2 | 111.4° | 123.2° |
| O | S | O1 | 114.2° | 106.4° |
| O | S | C3 | 106.6° | 106.4° |
| O2 | S | O1 | 111.4° | 106.4° |
| O2 | S | C3 | 106.2° | 106.4° |
| O1 | S | C3 | 106.6° | 107.2° |
| S | O1 | H7 | 109.5° | 114.0° |
| S | C3 | C2 | 119.6° | 119.8° |
| S | C3 | C4 | 119.8° | 119.8° |
| C2 | C3 | C4 | 120.6° | 120.4° |
| C3 | C2 | C1 | 119.4° | 120.4° |
| C3 | C2 | H4 | 120.3° | 119.8° |
| C3 | C4 | C5 | 120.6° | 119.9° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C2 | C1 | C | 121.7° | 120.1° |
| C2 | C1 | H1 | 119.2° | 119.9° |
| C1 | C2 | H4 | 120.3° | 119.8° |
| C4 | C5 | C | 119.4° | 119.5° |
| C4 | C5 | C6 | 119.2° | 120.2° |
| C5 | C4 | H2 | 119.7° | 120.1° |
| C1 | C | C5 | 118.3° | 119.6° |
| C1 | C | N | 119.4° | 120.2° |
| C | C1 | H1 | 119.1° | 120.0° |
| C | C5 | C6 | 121.4° | 120.3° |
| C5 | C | N | 122.3° | 120.1° |
| C5 | C6 | O4 | 114.6° | 120.0° |
| C5 | C6 | O3 | 122.0° | 120.0° |
| C | N | H5 | 109.5° | 120.0° |
| C | N | H6 | 109.4° | 120.1° |
| O4 | C6 | O3 | 123.4° | 120.0° |
| C6 | O3 | H3 | 109.5° | 117.1° |
| H5 | N | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O2 | O1 | 128.7° | 122.9° |
| O | S | O2 | C3 | 115.7° | 123.0° |
| O | S | O1 | C3 | 117.4° | 113.6° |
| O | S | C3 | C2 | 53.7° | 23.6° |
| O | S | C3 | C4 | 125.8° | 156.0° |
| O | S | O1 | H7 | 127.2° | 66.5° |
| O2 | S | O1 | C3 | 115.3° | 113.5° |
| O2 | S | C3 | C2 | 65.2° | 156.5° |
| O2 | S | C3 | C4 | 115.4° | 23.0° |
| O2 | S | O1 | H7 | 0.0° | 66.4° |
| O1 | S | C3 | C2 | 176.0° | 90.0° |
| O1 | S | C3 | C4 | 3.5° | 90.5° |
| S | C3 | C2 | C4 | 179.5° | 179.5° |
| S | C3 | C2 | C1 | 179.1° | 180.0° |
| S | C3 | C4 | C5 | 179.1° | 179.8° |
| S | C3 | C4 | H2 | 0.8° | 0.3° |
| S | C3 | C2 | H4 | 0.9° | 0.0° |
| C3 | S | O1 | H7 | 115.4° | 180.0° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.7° |
| C3 | C2 | C1 | C | 0.0° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C2 | C3 | C4 | H2 | 179.7° | 179.8° |
| C4 | C3 | C2 | C1 | 0.3° | 0.4° |
| C3 | C4 | C5 | H2 | 180.0° | 179.5° |
| C3 | C4 | C5 | C | 0.0° | 0.5° |
| C3 | C4 | C5 | C6 | 179.9° | 179.5° |
| C4 | C3 | C2 | H4 | 179.6° | 179.5° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | C5 | 0.3° | 0.3° |
| C2 | C1 | C | N | 179.5° | 179.7° |
| C4 | C5 | C | C1 | 0.3° | 0.0° |
| C4 | C5 | C | C6 | 179.9° | 180.0° |
| C4 | C5 | C | N | 179.5° | 180.0° |
| C4 | C5 | C6 | O4 | 38.7° | 174.1° |
| C4 | C5 | C6 | O3 | 141.5° | 6.0° |
| C1 | C | C5 | N | 179.8° | 180.0° |
| C1 | C | C5 | C6 | 179.6° | 180.0° |
| C | C1 | C2 | H4 | 180.0° | 180.0° |
| C1 | C | N | H5 | 180.0° | 5.6° |
| C1 | C | N | H6 | 60.0° | 174.4° |
| C | C5 | C6 | O4 | 141.2° | 5.9° |
| C | C5 | C6 | O3 | 38.7° | 174.1° |
| C5 | C | C1 | H1 | 179.7° | 180.0° |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C | N | H5 | 0.2° | 174.4° |
| C5 | C | N | H6 | 120.2° | 5.6° |
| C6 | C5 | C | N | 0.6° | 0.0° |
| C5 | C6 | O4 | O3 | 179.9° | 180.0° |
| C6 | C5 | C4 | H2 | 0.1° | 0.0° |
| C5 | C6 | O3 | H3 | 179.8° | 180.0° |
| N | C | C1 | H1 | 0.5° | 0.0° |
| C | N | H5 | H6 | 120.0° | 180.0° |
| O4 | C6 | O3 | H3 | 0.0° | 0.0° |
| H1 | C1 | C2 | H4 | 0.0° | 0.3° |
