IPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | S | sing | 1.81Å | 1.82Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.09Å | 1.12Å | |
| C | S | sing | 1.76Å | 1.75Å | |
| C | N1 | doub | 1.30Å | 1.28Å | |
| C | N2 | sing | 1.38Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 108.0° | 109.5° |
| C2 | C1 | H12 | 112.8° | 109.5° |
| C2 | C1 | H13 | 112.8° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.4° |
| C1 | C2 | S | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.7° | 109.5° |
| H11 | C1 | H12 | 112.7° | 109.4° |
| H11 | C1 | H13 | 112.7° | 109.5° |
| H12 | C1 | H13 | 97.7° | 109.4° |
| C3 | C2 | S | 110.6° | 109.5° |
| C3 | C2 | H2 | 109.7° | 109.4° |
| C2 | C3 | H31 | 108.1° | 109.4° |
| C2 | C3 | H32 | 112.7° | 109.5° |
| C2 | C3 | H33 | 112.7° | 109.5° |
| S | C2 | H2 | 108.3° | 109.5° |
| C2 | S | C | 108.7° | 100.0° |
| H31 | C3 | H32 | 112.7° | 109.5° |
| H31 | C3 | H33 | 112.8° | 109.5° |
| H32 | C3 | H33 | 97.7° | 109.5° |
| S | C | N1 | 120.5° | 120.0° |
| S | C | N2 | 121.6° | 120.1° |
| N1 | C | N2 | 117.8° | 119.9° |
| C | N1 | HN1 | 59.7° | 120.0° |
| C | N2 | HN21 | 121.6° | 120.1° |
| C | N2 | HN22 | 107.8° | 120.0° |
| HN21 | N2 | HN22 | 107.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 118.7° | 120.0° |
| C1 | C2 | C3 | S | 119.8° | 120.1° |
| C1 | C2 | C3 | H2 | 120.8° | 119.9° |
| C1 | C2 | S | H2 | 120.8° | 120.0° |
| C1 | C2 | C3 | H31 | 180.0° | 60.0° |
| C1 | C2 | C3 | H32 | 54.7° | 180.0° |
| C1 | C2 | C3 | H33 | 54.7° | 60.0° |
| C1 | C2 | S | C | 138.0° | 179.9° |
| H11 | C1 | H12 | H13 | 118.7° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | S | 59.5° | 60.0° |
| H11 | C1 | C2 | H2 | 59.9° | 179.9° |
| H12 | C1 | C2 | C3 | 54.8° | 60.0° |
| H12 | C1 | C2 | S | 175.3° | 180.0° |
| H12 | C1 | C2 | H2 | 65.4° | 59.9° |
| H13 | C1 | C2 | C3 | 54.7° | 179.9° |
| H13 | C1 | C2 | S | 65.8° | 60.0° |
| H13 | C1 | C2 | H2 | 174.9° | 60.0° |
| C3 | C2 | S | H2 | 120.2° | 120.0° |
| C2 | C3 | H31 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H33 | 125.2° | 120.0° |
| C2 | C3 | H32 | H33 | 118.6° | 120.0° |
| C3 | C2 | S | C | 103.0° | 59.9° |
| S | C2 | C3 | H31 | 60.2° | 60.0° |
| S | C2 | C3 | H32 | 65.1° | 59.9° |
| S | C2 | C3 | H33 | 174.6° | 180.0° |
| C2 | S | C | N1 | 25.0° | 0.0° |
| C2 | S | C | N2 | 156.8° | 180.0° |
| H2 | C2 | C3 | H31 | 59.2° | 180.0° |
| H2 | C2 | C3 | H32 | 175.5° | 60.1° |
| H2 | C2 | C3 | H33 | 66.1° | 60.0° |
| H2 | C2 | S | C | 17.1° | 60.0° |
| H31 | C3 | H32 | H33 | 118.7° | 120.0° |
| S | C | N1 | N2 | 178.3° | 180.0° |
| S | C | N1 | HN1 | 91.2° | 180.0° |
| S | C | N2 | HN21 | 180.0° | 179.9° |
| S | C | N2 | HN22 | 54.7° | 0.0° |
| N1 | C | N2 | HN21 | 1.7° | 0.0° |
| N1 | C | N2 | HN22 | 123.6° | 180.0° |
| N2 | C | N1 | HN1 | 87.1° | 0.0° |
| C | N2 | HN21 | HN22 | 125.3° | 180.0° |
