TOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | doub | 1.71Å | 1.74Å | |
| C | N1 | sing | 1.35Å | 1.29Å | |
| C | N2 | sing | 1.35Å | 1.30Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | N1 | 120.9° | 120.0° |
| S | C | N2 | 120.8° | 120.0° |
| N1 | C | N2 | 118.3° | 120.0° |
| C | N1 | HN11 | 126.7° | 120.0° |
| C | N1 | HN12 | 106.7° | 120.0° |
| C | N2 | HN21 | 126.7° | 120.0° |
| C | N2 | HN22 | 106.7° | 120.0° |
| HN11 | N1 | HN12 | 126.6° | 120.0° |
| HN21 | N2 | HN22 | 126.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | N1 | N2 | 179.5° | 180.0° |
| S | C | N1 | HN11 | 180.0° | 180.0° |
| S | C | N1 | HN12 | 0.0° | 0.0° |
| S | C | N2 | HN21 | 0.3° | 180.0° |
| S | C | N2 | HN22 | 179.8° | 0.3° |
| C | N1 | HN11 | HN12 | 180.0° | 180.0° |
| N1 | C | N2 | HN21 | 179.8° | 0.0° |
| N1 | C | N2 | HN22 | 0.3° | 179.7° |
| N2 | C | N1 | HN11 | 0.5° | 0.0° |
| N2 | C | N1 | HN12 | 179.5° | 180.0° |
| C | N2 | HN21 | HN22 | 180.0° | 179.7° |
