SAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | S1 | doub | 1.42Å | 1.48Å | |
| S1 | O3 | doub | 1.42Å | 1.48Å | |
| S1 | O4 | sing | 1.52Å | 1.47Å | |
| S1 | C2 | sing | 1.81Å | 1.67Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | S1 | O3 | 109.4° | 121.0° |
| O5 | S1 | O4 | 109.0° | 104.3° |
| O5 | S1 | C2 | 110.6° | 110.5° |
| O3 | S1 | O4 | 109.0° | 104.3° |
| O3 | S1 | C2 | 109.5° | 110.5° |
| O4 | S1 | C2 | 109.3° | 104.5° |
| S1 | O4 | HO4 | 109.5° | 114.0° |
| S1 | C2 | C1 | 113.9° | 109.5° |
| S1 | C2 | H21 | 108.0° | 109.5° |
| S1 | C2 | H22 | 107.0° | 109.5° |
| C2 | C1 | O1 | 118.9° | 120.0° |
| C2 | C1 | O2 | 119.1° | 120.0° |
| C1 | C2 | H21 | 108.0° | 109.5° |
| C1 | C2 | H22 | 107.0° | 109.5° |
| O1 | C1 | O2 | 122.0° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
| H21 | C2 | H22 | 113.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | S1 | O3 | O4 | 119.1° | 116.7° |
| O5 | S1 | O3 | C2 | 121.4° | 131.5° |
| O5 | S1 | O4 | C2 | 121.0° | 116.1° |
| O5 | S1 | C2 | C1 | 71.1° | 68.4° |
| O5 | S1 | O4 | HO4 | 127.2° | 63.9° |
| O5 | S1 | C2 | H21 | 48.9° | 171.6° |
| O5 | S1 | C2 | H22 | 170.9° | 51.6° |
| O3 | S1 | O4 | C2 | 119.6° | 116.1° |
| O3 | S1 | C2 | C1 | 168.2° | 68.4° |
| O3 | S1 | O4 | HO4 | 7.8° | 63.9° |
| O3 | S1 | C2 | H21 | 71.8° | 51.7° |
| O3 | S1 | C2 | H22 | 50.2° | 171.6° |
| O4 | S1 | C2 | C1 | 48.9° | 180.0° |
| O4 | S1 | C2 | H21 | 168.9° | 60.0° |
| O4 | S1 | C2 | H22 | 69.1° | 60.0° |
| S1 | C2 | C1 | H21 | 120.0° | 120.0° |
| S1 | C2 | C1 | H22 | 118.0° | 120.0° |
| S1 | C2 | C1 | O1 | 86.0° | 0.0° |
| S1 | C2 | C1 | O2 | 96.2° | 180.0° |
| C2 | S1 | O4 | HO4 | 111.8° | 180.0° |
| S1 | C2 | H21 | H22 | 118.2° | 120.0° |
| C2 | C1 | O1 | O2 | 177.7° | 180.0° |
| C1 | C2 | H21 | H22 | 118.2° | 120.0° |
| C2 | C1 | O2 | HO2 | 177.7° | 180.0° |
| O1 | C1 | C2 | H21 | 154.0° | 120.0° |
| O1 | C1 | C2 | H22 | 32.0° | 120.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
| O2 | C1 | C2 | H21 | 23.8° | 60.0° |
| O2 | C1 | C2 | H22 | 145.7° | 60.0° |
