YUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | S1 | sing | 1.71Å | 1.76Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| S1 | H4 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S1 | 113.8° | 120.0° |
| C1 | C2 | O1 | 123.3° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| S1 | C2 | O1 | 122.9° | 120.0° |
| C2 | S1 | H4 | 102.0° | 100.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S1 | O1 | 180.0° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | S1 | H4 | 180.0° | 180.0° |
| S1 | C2 | C1 | H1 | 180.0° | 0.0° |
| S1 | C2 | C1 | H2 | 60.0° | 120.0° |
| S1 | C2 | C1 | H3 | 60.0° | 120.0° |
| O1 | C2 | C1 | H1 | 0.0° | 180.0° |
| O1 | C2 | C1 | H2 | 120.0° | 60.0° |
| O1 | C2 | C1 | H3 | 120.0° | 60.0° |
| O1 | C2 | S1 | H4 | 0.0° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
