SPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.29Å | |
| C1 | O2' | sing | 1.35Å | 1.22Å | |
| C1 | C2 | sing | 1.49Å | 1.52Å | |
| O2' | H2'O | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.51Å | 1.37Å | |
| C2 | O2 | doub | 1.21Å | 1.28Å | |
| C3 | S | sing | 1.81Å | 1.82Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| S | O1S | doub | 1.42Å | 1.41Å | |
| S | O2S | sing | 1.52Å | 1.42Å | |
| S | O3S | doub | 1.42Å | 1.40Å | |
| O2S | H2SO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2' | 122.9° | 120.0° |
| O1 | C1 | C2 | 113.6° | 119.9° |
| O2' | C1 | C2 | 123.4° | 120.1° |
| C1 | O2' | H2'O | 122.9° | 120.1° |
| C1 | C2 | C3 | 130.6° | 120.1° |
| C1 | C2 | O2 | 113.7° | 120.0° |
| C3 | C2 | O2 | 115.7° | 120.0° |
| C2 | C3 | S | 113.2° | 109.5° |
| C2 | C3 | H31 | 110.8° | 109.5° |
| C2 | C3 | H32 | 110.8° | 109.5° |
| S | C3 | H31 | 110.8° | 109.4° |
| S | C3 | H32 | 110.9° | 109.4° |
| C3 | S | O1S | 105.7° | 111.6° |
| C3 | S | O2S | 104.6° | 103.2° |
| C3 | S | O3S | 107.6° | 111.6° |
| H31 | C3 | H32 | 99.5° | 109.5° |
| O1S | S | O2S | 114.2° | 102.8° |
| O1S | S | O3S | 108.5° | 122.1° |
| O2S | S | O3S | 115.5° | 102.8° |
| S | O2S | H2SO | 104.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2' | C2 | 179.6° | 180.0° |
| O1 | C1 | O2' | H2'O | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 60.5° | 0.0° |
| O1 | C1 | C2 | O2 | 118.6° | 180.0° |
| O2' | C1 | C2 | C3 | 119.9° | 180.0° |
| O2' | C1 | C2 | O2 | 61.1° | 0.0° |
| C2 | C1 | O2' | H2'O | 0.4° | 180.0° |
| C1 | C2 | C3 | O2 | 179.1° | 180.0° |
| C1 | C2 | C3 | S | 67.7° | 180.0° |
| C1 | C2 | C3 | H31 | 167.0° | 60.0° |
| C1 | C2 | C3 | H32 | 57.6° | 60.0° |
| C2 | C3 | S | H31 | 125.3° | 120.0° |
| C2 | C3 | S | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 116.6° | 120.1° |
| C2 | C3 | S | O1S | 46.7° | 70.3° |
| C2 | C3 | S | O2S | 74.2° | 180.0° |
| C2 | C3 | S | O3S | 162.5° | 70.3° |
| O2 | C2 | C3 | S | 113.2° | 0.0° |
| O2 | C2 | C3 | H31 | 12.1° | 120.0° |
| O2 | C2 | C3 | H32 | 121.5° | 120.0° |
| S | C3 | H31 | H32 | 116.8° | 120.0° |
| C3 | S | O1S | O2S | 114.4° | 110.0° |
| C3 | S | O1S | O3S | 115.1° | 135.8° |
| C3 | S | O2S | O3S | 118.0° | 116.2° |
| C3 | S | O2S | H2SO | 180.0° | 180.0° |
| H31 | C3 | S | O1S | 78.6° | 169.8° |
| H31 | C3 | S | O2S | 160.5° | 60.0° |
| H31 | C3 | S | O3S | 37.2° | 49.7° |
| H32 | C3 | S | O1S | 171.9° | 49.7° |
| H32 | C3 | S | O2S | 51.1° | 60.0° |
| H32 | C3 | S | O3S | 72.3° | 169.8° |
| O1S | S | O2S | O3S | 126.9° | 127.6° |
| O1S | S | O2S | H2SO | 64.9° | 63.8° |
| O3S | S | O2S | H2SO | 62.0° | 63.8° |
