PDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C1 | S1 | sing | 1.81Å | 1.81Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| S1 | HS1 | sing | 1.34Å | 0.95Å | |
| C3 | S2 | sing | 1.81Å | 1.82Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| S2 | HS2 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 102.9° | 109.5° |
| C1 | C2 | H21 | 114.7° | 109.5° |
| C1 | C2 | H22 | 114.7° | 109.5° |
| C2 | C1 | S1 | 98.9° | 109.5° |
| C2 | C1 | H11 | 116.3° | 109.5° |
| C2 | C1 | H12 | 116.3° | 109.5° |
| C3 | C2 | H21 | 114.7° | 109.5° |
| C3 | C2 | H22 | 114.7° | 109.5° |
| C2 | C3 | S2 | 99.2° | 109.5° |
| C2 | C3 | H31 | 116.2° | 109.5° |
| C2 | C3 | H32 | 116.2° | 109.5° |
| H21 | C2 | H22 | 95.8° | 109.5° |
| S1 | C1 | H11 | 116.2° | 109.5° |
| S1 | C1 | H12 | 116.3° | 109.5° |
| C1 | S1 | HS1 | 98.9° | 100.0° |
| H11 | C1 | H12 | 94.2° | 109.5° |
| S2 | C3 | H31 | 116.1° | 109.5° |
| S2 | C3 | H32 | 116.1° | 109.5° |
| C3 | S2 | HS2 | 99.2° | 100.0° |
| H31 | C3 | H32 | 94.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 120.6° | 120.0° |
| C2 | C1 | S1 | H11 | 125.3° | 120.0° |
| C2 | C1 | S1 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 122.1° | 120.0° |
| C2 | C1 | S1 | HS1 | 180.0° | 180.0° |
| C1 | C2 | C3 | S2 | 93.2° | 180.0° |
| C1 | C2 | C3 | H31 | 32.0° | 60.0° |
| C1 | C2 | C3 | H32 | 141.6° | 60.0° |
| C3 | C2 | H21 | H22 | 120.5° | 120.0° |
| C3 | C2 | C1 | S1 | 96.4° | 180.0° |
| C3 | C2 | C1 | H11 | 138.3° | 60.0° |
| C3 | C2 | C1 | H12 | 28.8° | 60.0° |
| C2 | C3 | S2 | H31 | 125.3° | 120.0° |
| C2 | C3 | S2 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 122.0° | 120.0° |
| C2 | C3 | S2 | HS2 | 180.0° | 180.0° |
| H21 | C2 | C1 | S1 | 138.3° | 60.0° |
| H21 | C2 | C1 | H11 | 13.0° | 180.0° |
| H21 | C2 | C1 | H12 | 96.5° | 60.0° |
| H21 | C2 | C3 | S2 | 141.5° | 60.0° |
| H21 | C2 | C3 | H31 | 93.3° | 180.0° |
| H21 | C2 | C3 | H32 | 16.3° | 60.0° |
| H22 | C2 | C1 | S1 | 28.8° | 60.0° |
| H22 | C2 | C1 | H11 | 96.5° | 60.0° |
| H22 | C2 | C1 | H12 | 154.0° | 180.0° |
| H22 | C2 | C3 | S2 | 32.1° | 60.0° |
| H22 | C2 | C3 | H31 | 157.3° | 60.0° |
| H22 | C2 | C3 | H32 | 93.2° | 180.0° |
| S1 | C1 | H11 | H12 | 122.0° | 120.0° |
| H11 | C1 | S1 | HS1 | 54.8° | 60.0° |
| H12 | C1 | S1 | HS1 | 54.7° | 60.0° |
| S2 | C3 | H31 | H32 | 121.9° | 120.0° |
| H31 | C3 | S2 | HS2 | 54.7° | 60.0° |
| H32 | C3 | S2 | HS2 | 54.7° | 60.0° |
