OXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | O2 | sing | 1.34Å | 1.27Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C5 | sing | 1.51Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | O3 | doub | 1.21Å | 1.24Å | |
| C4 | O4 | sing | 1.34Å | 1.22Å | |
| C5 | C6 | sing | 1.49Å | 1.50Å | |
| C5 | O5 | doub | 1.21Å | 0.97Å | |
| C6 | O6 | doub | 1.21Å | 1.25Å | |
| C6 | O7 | sing | 1.35Å | 1.23Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 117.8° | 120.1° |
| C2 | C1 | O2 | 116.8° | 120.0° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | C5 | 111.0° | 109.5° |
| C1 | C2 | H2 | 105.0° | 109.5° |
| O1 | C1 | O2 | 125.2° | 119.9° |
| C1 | O2 | HO2 | 116.9° | 120.0° |
| C3 | C2 | C5 | 104.9° | 109.5° |
| C3 | C2 | H2 | 111.1° | 109.4° |
| C2 | C3 | C4 | 108.4° | 109.5° |
| C2 | C3 | H31 | 112.6° | 109.5° |
| C2 | C3 | H32 | 112.6° | 109.4° |
| C5 | C2 | H2 | 112.5° | 109.4° |
| C2 | C5 | C6 | 108.5° | 120.0° |
| C2 | C5 | O5 | 124.7° | 120.0° |
| C4 | C3 | H31 | 112.6° | 109.6° |
| C4 | C3 | H32 | 112.6° | 109.4° |
| C3 | C4 | O3 | 119.4° | 120.0° |
| C3 | C4 | O4 | 120.3° | 120.0° |
| H31 | C3 | H32 | 97.9° | 109.4° |
| O3 | C4 | O4 | 120.2° | 120.0° |
| C4 | O4 | HO4 | 120.3° | 120.0° |
| C6 | C5 | O5 | 126.6° | 120.0° |
| C5 | C6 | O6 | 117.2° | 120.0° |
| C5 | C6 | O7 | 117.9° | 120.0° |
| O6 | C6 | O7 | 124.8° | 120.0° |
| C6 | O7 | HO7 | 117.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 175.3° | 180.0° |
| C1 | C2 | C3 | C5 | 120.8° | 120.1° |
| C1 | C2 | C3 | H2 | 117.3° | 120.0° |
| C1 | C2 | C5 | H2 | 117.3° | 120.0° |
| C1 | C2 | C3 | C4 | 97.3° | 59.9° |
| C1 | C2 | C3 | H31 | 27.9° | 180.0° |
| C1 | C2 | C3 | H32 | 137.4° | 60.0° |
| C1 | C2 | C5 | C6 | 83.2° | 90.0° |
| C1 | C2 | C5 | O5 | 93.3° | 90.0° |
| C2 | C1 | O2 | HO2 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 157.0° | 0.1° |
| O1 | C1 | C2 | C5 | 85.8° | 120.0° |
| O1 | C1 | C2 | H2 | 36.1° | 120.0° |
| O1 | C1 | O2 | HO2 | 4.7° | 0.0° |
| O2 | C1 | C2 | C3 | 18.7° | 180.0° |
| O2 | C1 | C2 | C5 | 98.6° | 60.0° |
| O2 | C1 | C2 | H2 | 139.6° | 60.0° |
| C3 | C2 | C5 | H2 | 120.9° | 119.9° |
| C2 | C3 | C4 | H31 | 125.2° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 118.6° | 119.9° |
| C2 | C3 | C4 | O3 | 124.0° | 0.0° |
| C2 | C3 | C4 | O4 | 53.2° | 179.9° |
| C3 | C2 | C5 | C6 | 155.1° | 150.0° |
| C3 | C2 | C5 | O5 | 28.5° | 30.0° |
| C5 | C2 | C3 | C4 | 141.9° | 180.0° |
| C5 | C2 | C3 | H31 | 92.9° | 59.9° |
| C5 | C2 | C3 | H32 | 16.6° | 60.0° |
| C2 | C5 | C6 | O5 | 176.4° | 180.0° |
| C2 | C5 | C6 | O6 | 41.7° | 0.0° |
| C2 | C5 | C6 | O7 | 136.0° | 180.0° |
| H2 | C2 | C3 | C4 | 20.1° | 60.1° |
| H2 | C2 | C3 | H31 | 145.3° | 60.0° |
| H2 | C2 | C3 | H32 | 105.2° | 180.0° |
| H2 | C2 | C5 | C6 | 34.1° | 30.0° |
| H2 | C2 | C5 | O5 | 149.4° | 150.0° |
| C4 | C3 | H31 | H32 | 118.5° | 120.0° |
| C3 | C4 | O3 | O4 | 177.3° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| H31 | C3 | C4 | O3 | 110.8° | 120.0° |
| H31 | C3 | C4 | O4 | 72.0° | 60.0° |
| H32 | C3 | C4 | O3 | 1.3° | 120.0° |
| H32 | C3 | C4 | O4 | 178.6° | 60.0° |
| O3 | C4 | O4 | HO4 | 2.8° | 0.0° |
| C5 | C6 | O6 | O7 | 177.6° | 180.0° |
| C5 | C6 | O7 | HO7 | 180.0° | 179.9° |
| O5 | C5 | C6 | O6 | 141.9° | 180.0° |
| O5 | C5 | C6 | O7 | 40.4° | 0.0° |
| O6 | C6 | O7 | HO7 | 2.4° | 0.1° |
