WIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | O5 | sing | 1.43Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CM | O1 | sing | 1.43Å | 1.45Å | |
| CM | HMC1 | sing | 1.09Å | 1.10Å | |
| CM | HMC2 | sing | 1.09Å | 1.10Å | |
| CM | HMC3 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | S6 | sing | 1.81Å | 1.56Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| S6 | HS6 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 114.4° | 109.5° |
| O1 | C1 | O5 | 107.3° | 109.5° |
| O1 | C1 | H1 | 109.0° | 109.5° |
| C1 | O1 | CM | 114.0° | 114.0° |
| C2 | C1 | O5 | 109.7° | 109.4° |
| C2 | C1 | H1 | 107.6° | 109.5° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C1 | C2 | C3 | 108.7° | 109.2° |
| C1 | C2 | H2 | 109.1° | 109.5° |
| O5 | C1 | H1 | 108.7° | 109.5° |
| C1 | O5 | C5 | 113.6° | 114.1° |
| O1 | CM | HMC1 | 109.5° | 109.5° |
| O1 | CM | HMC2 | 109.5° | 109.5° |
| O1 | CM | HMC3 | 109.5° | 109.5° |
| HMC1 | CM | HMC2 | 109.4° | 109.4° |
| HMC1 | CM | HMC3 | 109.5° | 109.4° |
| HMC2 | CM | HMC3 | 109.5° | 109.5° |
| O2 | C2 | C3 | 109.1° | 109.5° |
| O2 | C2 | H2 | 110.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 109.1° | 109.6° |
| C2 | C3 | O3 | 111.1° | 109.5° |
| C2 | C3 | C4 | 108.5° | 109.0° |
| C2 | C3 | H3 | 109.0° | 109.6° |
| O3 | C3 | C4 | 108.6° | 109.5° |
| O3 | C3 | H3 | 110.6° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| C3 | C4 | O4 | 109.1° | 109.6° |
| C3 | C4 | C5 | 108.7° | 109.2° |
| C3 | C4 | H4 | 109.3° | 109.5° |
| O4 | C4 | C5 | 109.8° | 109.5° |
| O4 | C4 | H4 | 110.9° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | H4 | 109.1° | 109.6° |
| C4 | C5 | O5 | 110.3° | 109.4° |
| C4 | C5 | C6 | 110.3° | 109.5° |
| C4 | C5 | H5 | 108.1° | 109.5° |
| O5 | C5 | C6 | 110.4° | 109.5° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.4° |
| C5 | C6 | S6 | 122.4° | 109.5° |
| C5 | C6 | H61 | 106.2° | 109.5° |
| C5 | C6 | H62 | 106.2° | 109.4° |
| S6 | C6 | H61 | 106.1° | 109.5° |
| S6 | C6 | H62 | 106.2° | 109.5° |
| C6 | S6 | HS6 | 102.0° | 103.0° |
| H61 | C6 | H62 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 120.6° | 120.0° |
| O1 | C1 | C2 | H1 | 121.3° | 120.0° |
| O1 | C1 | O5 | H1 | 117.7° | 120.0° |
| C1 | O1 | CM | HMC1 | 180.0° | 60.0° |
| C1 | O1 | CM | HMC2 | 60.0° | 60.0° |
| C1 | O1 | CM | HMC3 | 60.0° | 180.0° |
| O1 | C1 | C2 | O2 | 60.5° | 62.5° |
| O1 | C1 | C2 | C3 | 179.9° | 177.6° |
| O1 | C1 | C2 | H2 | 61.2° | 57.6° |
| O1 | C1 | O5 | C5 | 175.3° | 178.9° |
| C2 | C1 | O5 | H1 | 117.4° | 120.0° |
| C2 | C1 | O1 | CM | 168.3° | 175.0° |
| C1 | C2 | O2 | C3 | 119.2° | 119.7° |
| C1 | C2 | O2 | H2 | 120.7° | 120.1° |
| C1 | C2 | C3 | H2 | 118.9° | 119.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 179.3° | 176.8° |
| C1 | C2 | C3 | C4 | 60.0° | 57.0° |
| C1 | C2 | C3 | H3 | 58.6° | 62.9° |
| C2 | C1 | O5 | C5 | 59.8° | 61.1° |
| O5 | C1 | O1 | CM | 69.7° | 65.0° |
| O5 | C1 | C2 | O2 | 178.9° | 177.5° |
| O5 | C1 | C2 | C3 | 59.5° | 57.6° |
| O5 | C1 | C2 | H2 | 59.5° | 62.4° |
| C1 | O5 | C5 | C4 | 58.6° | 61.1° |
| C1 | O5 | C5 | C6 | 179.3° | 178.9° |
| C1 | O5 | C5 | H5 | 60.3° | 58.9° |
| H1 | C1 | O1 | CM | 47.8° | 55.0° |
| H1 | C1 | C2 | O2 | 60.8° | 57.5° |
| H1 | C1 | C2 | C3 | 58.6° | 62.4° |
| H1 | C1 | C2 | H2 | 177.5° | 177.7° |
| H1 | C1 | O5 | C5 | 57.6° | 58.9° |
| O1 | CM | HMC1 | HMC2 | 120.0° | 120.0° |
| O1 | CM | HMC1 | HMC3 | 120.0° | 120.0° |
| O1 | CM | HMC2 | HMC3 | 120.0° | 120.1° |
| HMC1 | CM | HMC2 | HMC3 | 120.0° | 119.9° |
| O2 | C2 | C3 | H2 | 121.1° | 120.2° |
| O2 | C2 | C3 | O3 | 60.7° | 63.3° |
| O2 | C2 | C3 | C4 | 180.0° | 176.8° |
| O2 | C2 | C3 | H3 | 61.4° | 56.9° |
| C3 | C2 | O2 | HO2 | 60.8° | 179.7° |
| C2 | C3 | O3 | C4 | 119.3° | 119.5° |
| C2 | C3 | O3 | H3 | 121.2° | 120.2° |
| C2 | C3 | C4 | H3 | 118.6° | 119.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| C2 | C3 | C4 | O4 | 61.2° | 62.9° |
| C2 | C3 | C4 | C5 | 58.5° | 57.0° |
| C2 | C3 | C4 | H4 | 177.4° | 177.0° |
| H2 | C2 | O2 | HO2 | 59.3° | 60.1° |
| H2 | C2 | C3 | O3 | 60.4° | 56.9° |
| H2 | C2 | C3 | C4 | 58.9° | 63.0° |
| H2 | C2 | C3 | H3 | 177.5° | 177.1° |
| O3 | C3 | C4 | H3 | 120.5° | 120.3° |
| O3 | C3 | C4 | O4 | 59.6° | 56.9° |
| O3 | C3 | C4 | C5 | 179.3° | 176.8° |
| O3 | C3 | C4 | H4 | 61.7° | 63.2° |
| C4 | C3 | O3 | HO3 | 60.7° | 179.5° |
| C3 | C4 | O4 | C5 | 119.0° | 119.7° |
| C3 | C4 | O4 | H4 | 120.4° | 120.1° |
| C3 | C4 | C5 | H4 | 119.1° | 120.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C3 | C4 | C5 | O5 | 56.9° | 57.6° |
| C3 | C4 | C5 | C6 | 179.1° | 177.6° |
| C3 | C4 | C5 | H5 | 62.7° | 62.4° |
| H3 | C3 | O3 | HO3 | 58.8° | 60.2° |
| H3 | C3 | C4 | O4 | 179.8° | 177.2° |
| H3 | C3 | C4 | C5 | 60.1° | 62.9° |
| H3 | C3 | C4 | H4 | 58.8° | 57.1° |
| O4 | C4 | C5 | H4 | 121.7° | 120.1° |
| O4 | C4 | C5 | O5 | 62.3° | 62.4° |
| O4 | C4 | C5 | C6 | 59.9° | 57.7° |
| O4 | C4 | C5 | H5 | 178.1° | 177.7° |
| C5 | C4 | O4 | HO4 | 61.0° | 179.7° |
| C4 | C5 | O5 | C6 | 122.1° | 120.0° |
| C4 | C5 | O5 | H5 | 118.8° | 120.0° |
| C4 | C5 | C6 | H5 | 118.1° | 120.0° |
| C4 | C5 | C6 | S6 | 67.3° | 175.0° |
| C4 | C5 | C6 | H61 | 54.5° | 55.0° |
| C4 | C5 | C6 | H62 | 170.9° | 65.0° |
| H4 | C4 | O4 | HO4 | 59.6° | 60.2° |
| H4 | C4 | C5 | O5 | 176.0° | 177.6° |
| H4 | C4 | C5 | C6 | 61.8° | 62.4° |
| H4 | C4 | C5 | H5 | 56.3° | 57.6° |
| O5 | C5 | C6 | H5 | 119.8° | 120.0° |
| O5 | C5 | C6 | S6 | 170.6° | 65.0° |
| O5 | C5 | C6 | H61 | 67.6° | 175.0° |
| O5 | C5 | C6 | H62 | 48.8° | 55.0° |
| C5 | C6 | S6 | H61 | 121.8° | 120.1° |
| C5 | C6 | S6 | H62 | 121.8° | 120.0° |
| C5 | C6 | H61 | H62 | 114.2° | 120.0° |
| C5 | C6 | S6 | HS6 | 180.0° | 180.0° |
| H5 | C5 | C6 | S6 | 50.8° | 55.0° |
| H5 | C5 | C6 | H61 | 172.6° | 65.0° |
| H5 | C5 | C6 | H62 | 71.0° | 175.0° |
| S6 | C6 | H61 | H62 | 114.2° | 120.0° |
| H61 | C6 | S6 | HS6 | 58.2° | 60.0° |
| H62 | C6 | S6 | HS6 | 58.2° | 60.0° |
