IS9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | sing | 1.47Å | 1.46Å | |
| S | C | doub | 1.71Å | 1.82Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C | S1 | sing | 1.76Å | 1.68Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| S1 | H7 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C | 122.1° | 120.0° |
| C2 | N | C1 | 115.6° | 120.0° |
| N | C2 | H4 | 109.5° | 109.5° |
| N | C2 | H5 | 109.5° | 109.5° |
| N | C2 | H6 | 109.5° | 109.5° |
| S | C | N | 121.1° | 120.0° |
| S | C | S1 | 115.0° | 120.0° |
| C | N | C1 | 122.1° | 120.0° |
| N | C | S1 | 123.9° | 120.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.5° |
| N | C1 | H3 | 109.5° | 109.5° |
| C | S1 | H7 | 102.0° | 100.1° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.4° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N | C | S | 4.6° | 0.0° |
| C2 | N | C | C1 | 175.8° | 180.0° |
| C2 | N | C | S1 | 174.6° | 180.0° |
| C2 | N | C1 | H1 | 180.0° | 90.0° |
| C2 | N | C1 | H2 | 60.0° | 150.0° |
| C2 | N | C1 | H3 | 60.0° | 30.0° |
| N | C2 | H4 | H5 | 120.0° | 120.0° |
| N | C2 | H4 | H6 | 120.0° | 120.0° |
| N | C2 | H5 | H6 | 120.0° | 120.0° |
| S | C | N | S1 | 179.2° | 180.0° |
| S | C | N | C1 | 171.3° | 180.0° |
| S | C | S1 | H7 | 0.0° | 0.0° |
| C | N | C1 | H1 | 3.9° | 90.0° |
| C | N | C1 | H2 | 123.9° | 30.0° |
| C | N | C1 | H3 | 116.1° | 150.0° |
| C | N | C2 | H4 | 180.0° | 0.0° |
| C | N | C2 | H5 | 60.0° | 120.0° |
| C | N | C2 | H6 | 60.0° | 120.0° |
| N | C | S1 | H7 | 179.2° | 180.0° |
| C1 | N | C | S1 | 9.6° | 0.0° |
| N | C1 | H1 | H2 | 120.0° | 120.0° |
| N | C1 | H1 | H3 | 120.0° | 120.0° |
| N | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N | C2 | H4 | 3.9° | 180.0° |
| C1 | N | C2 | H5 | 123.9° | 60.0° |
| C1 | N | C2 | H6 | 116.1° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
