VYO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C4 | sing | 1.39Å | 1.34Å | |
| S1 | C4 | sing | 1.76Å | 1.76Å | Aromatic |
| S1 | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | N1 | doub | 1.30Å | 1.37Å | Aromatic |
| N1 | N | sing | 1.38Å | 1.32Å | Aromatic |
| C3 | N | doub | 1.30Å | 1.32Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.68Å | |
| S | C2 | sing | 1.81Å | 1.80Å | |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | O | sing | 1.34Å | 1.35Å | |
| O | C | sing | 1.45Å | 1.41Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | S1 | 122.9° | 125.4° |
| N2 | C4 | N1 | 124.4° | 125.4° |
| C4 | N2 | H1 | 109.5° | 120.0° |
| C4 | N2 | H2 | 109.4° | 120.0° |
| C4 | S1 | C3 | 86.3° | 90.4° |
| S1 | C4 | N1 | 112.6° | 109.2° |
| S1 | C3 | N | 114.4° | 109.1° |
| S1 | C3 | S | 120.7° | 125.5° |
| C4 | N1 | N | 112.1° | 115.6° |
| N1 | N | C3 | 114.5° | 115.6° |
| N | C3 | S | 124.9° | 125.4° |
| C3 | S | C2 | 99.2° | 103.0° |
| S | C2 | C1 | 108.5° | 109.5° |
| S | C2 | H3 | 109.7° | 109.5° |
| S | C2 | H4 | 109.7° | 109.5° |
| C2 | C1 | O1 | 128.4° | 120.0° |
| C2 | C1 | O | 110.9° | 119.9° |
| C1 | C2 | H3 | 109.7° | 109.5° |
| C1 | C2 | H4 | 109.7° | 109.5° |
| O1 | C1 | O | 120.7° | 120.0° |
| C1 | O | C | 117.9° | 117.0° |
| O | C | H5 | 109.5° | 109.5° |
| O | C | H6 | 109.5° | 109.5° |
| O | C | H7 | 109.5° | 109.5° |
| H1 | N2 | H2 | 109.5° | 119.9° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | S1 | N1 | 179.9° | 180.0° |
| N2 | C4 | S1 | C3 | 179.8° | 180.0° |
| N2 | C4 | N1 | N | 179.8° | 180.0° |
| C4 | N2 | H1 | H2 | 120.0° | 180.0° |
| S1 | C4 | N1 | N | 0.0° | 0.0° |
| C4 | S1 | C3 | N | 0.1° | 0.0° |
| C4 | S1 | C3 | S | 179.9° | 179.9° |
| S1 | C4 | N2 | H1 | 0.0° | 180.0° |
| S1 | C4 | N2 | H2 | 120.0° | 0.0° |
| C3 | S1 | C4 | N1 | 0.1° | 0.0° |
| S1 | C3 | N | N1 | 0.1° | 0.0° |
| S1 | C3 | N | S | 180.0° | 179.9° |
| S1 | C3 | S | C2 | 180.0° | 179.9° |
| C4 | N1 | N | C3 | 0.0° | 0.0° |
| N1 | C4 | N2 | H1 | 179.8° | 0.0° |
| N1 | C4 | N2 | H2 | 59.8° | 180.0° |
| N1 | N | C3 | S | 179.9° | 180.0° |
| N | C3 | S | C2 | 0.1° | 0.0° |
| C3 | S | C2 | C1 | 81.5° | 180.0° |
| C3 | S | C2 | H3 | 158.7° | 60.0° |
| C3 | S | C2 | H4 | 38.4° | 60.0° |
| S | C2 | C1 | H3 | 119.8° | 120.0° |
| S | C2 | C1 | H4 | 119.8° | 120.0° |
| S | C2 | C1 | O1 | 18.2° | 0.0° |
| S | C2 | C1 | O | 161.4° | 180.0° |
| S | C2 | H3 | H4 | 120.5° | 120.0° |
| C2 | C1 | O1 | O | 179.6° | 180.0° |
| C2 | C1 | O | C | 180.0° | 180.0° |
| C1 | C2 | H3 | H4 | 120.5° | 120.0° |
| O1 | C1 | O | C | 0.4° | 0.0° |
| O1 | C1 | C2 | H3 | 101.6° | 120.0° |
| O1 | C1 | C2 | H4 | 138.1° | 120.0° |
| O | C1 | C2 | H3 | 78.8° | 60.0° |
| O | C1 | C2 | H4 | 41.6° | 60.0° |
| C1 | O | C | H5 | 180.0° | 60.0° |
| C1 | O | C | H6 | 60.0° | 180.0° |
| C1 | O | C | H7 | 60.0° | 60.1° |
| O | C | H5 | H6 | 120.0° | 120.0° |
| O | C | H5 | H7 | 120.0° | 120.0° |
| O | C | H6 | H7 | 120.0° | 120.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
