TVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.80Å | |
| S1 | C4 | doub | 1.55Å | 1.62Å | |
| C4 | N | doub | 1.25Å | 1.17Å | |
| C1 | S | sing | 1.81Å | 1.80Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| S | O | doub | 1.42Å | 1.51Å | |
| N | C3 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | C1 | 97.3° | 103.0° |
| C | S | O | 106.6° | 109.5° |
| S | C | H7 | 109.5° | 109.5° |
| S | C | H8 | 109.4° | 109.5° |
| S | C | H9 | 109.5° | 109.5° |
| S1 | C4 | N | 176.1° | 180.0° |
| C4 | N | C3 | 153.0° | 120.0° |
| S | C1 | C2 | 111.1° | 109.5° |
| C1 | S | O | 106.0° | 109.5° |
| S | C1 | H1 | 109.1° | 109.5° |
| S | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.4° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.5° |
| C1 | C2 | H6 | 109.1° | 109.4° |
| N | C3 | C2 | 110.7° | 109.5° |
| N | C3 | H3 | 109.2° | 109.5° |
| N | C3 | H4 | 109.2° | 109.4° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| C3 | C2 | H5 | 109.2° | 109.4° |
| C3 | C2 | H6 | 109.2° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | C1 | O | 109.7° | 116.4° |
| C | S | C1 | C2 | 165.4° | 180.0° |
| C | S | C1 | H1 | 45.1° | 60.0° |
| C | S | C1 | H2 | 74.4° | 60.0° |
| S | C | H7 | H8 | 120.0° | 120.0° |
| S | C | H7 | H9 | 120.0° | 120.0° |
| S | C | H8 | H9 | 120.0° | 120.0° |
| S1 | C4 | N | C3 | 3.7° | 175.6° |
| C4 | N | C3 | C2 | 19.2° | 120.0° |
| C4 | N | C3 | H3 | 101.0° | 0.0° |
| C4 | N | C3 | H4 | 139.4° | 120.0° |
| S | C1 | C2 | H1 | 120.2° | 120.0° |
| S | C1 | C2 | H2 | 120.3° | 120.0° |
| S | C1 | C2 | C3 | 170.9° | 180.0° |
| S | C1 | H1 | H2 | 119.3° | 120.0° |
| S | C1 | C2 | H5 | 50.7° | 60.0° |
| S | C1 | C2 | H6 | 68.9° | 60.0° |
| C1 | S | C | H7 | 109.2° | 60.0° |
| C1 | S | C | H8 | 130.8° | 180.0° |
| C1 | S | C | H9 | 10.8° | 60.0° |
| C2 | C1 | S | O | 55.7° | 63.6° |
| C1 | C2 | C3 | N | 63.9° | 180.0° |
| C1 | C2 | C3 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | H6 | 120.2° | 120.0° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | H3 | 56.3° | 60.0° |
| C1 | C2 | C3 | H4 | 175.9° | 60.0° |
| C1 | C2 | H5 | H6 | 119.4° | 120.0° |
| O | S | C1 | H1 | 64.5° | 176.4° |
| O | S | C1 | H2 | 175.9° | 56.4° |
| O | S | C | H7 | 0.0° | 56.4° |
| O | S | C | H8 | 120.0° | 63.6° |
| O | S | C | H9 | 120.0° | 176.4° |
| N | C3 | C2 | H3 | 120.2° | 120.0° |
| N | C3 | C2 | H4 | 120.2° | 120.0° |
| N | C3 | H3 | H4 | 119.5° | 119.9° |
| N | C3 | C2 | H5 | 56.3° | 60.0° |
| N | C3 | C2 | H6 | 175.9° | 60.0° |
| C3 | C2 | C1 | H1 | 68.8° | 60.0° |
| C3 | C2 | C1 | H2 | 50.7° | 60.0° |
| C2 | C3 | H3 | H4 | 119.4° | 120.0° |
| C3 | C2 | H5 | H6 | 119.5° | 120.0° |
| H1 | C1 | C2 | H5 | 171.0° | 60.0° |
| H1 | C1 | C2 | H6 | 51.4° | 180.0° |
| H2 | C1 | C2 | H5 | 69.5° | 180.0° |
| H2 | C1 | C2 | H6 | 170.9° | 60.0° |
| H3 | C3 | C2 | H5 | 176.5° | 180.0° |
| H3 | C3 | C2 | H6 | 63.9° | 60.0° |
| H4 | C3 | C2 | H5 | 63.9° | 59.9° |
| H4 | C3 | C2 | H6 | 55.7° | 180.0° |
| H7 | C | H8 | H9 | 119.9° | 119.9° |
