ISD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | C2 | sing | 1.46Å | 1.26Å | |
| C1 | O4 | sing | 1.35Å | 1.46Å | |
| C2 | O2 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.35Å | 1.35Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | C4 | sing | 1.43Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.6° | 125.0° |
| O1 | C1 | O4 | 131.3° | 125.0° |
| C2 | C1 | O4 | 107.8° | 110.0° |
| C1 | C2 | O2 | 118.8° | 125.6° |
| C1 | C2 | C3 | 105.1° | 108.9° |
| C1 | O4 | C4 | 107.5° | 108.2° |
| O2 | C2 | C3 | 136.0° | 125.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | O3 | 126.9° | 126.7° |
| C2 | C3 | C4 | 109.7° | 106.6° |
| O3 | C3 | C4 | 123.2° | 126.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 96.9° | 106.3° |
| C3 | C4 | C5 | 120.9° | 110.1° |
| C3 | C4 | H4 | 112.6° | 110.1° |
| O4 | C4 | C5 | 114.4° | 109.9° |
| O4 | C4 | H4 | 119.4° | 110.3° |
| C5 | C4 | H4 | 94.5° | 110.2° |
| C4 | C5 | O5 | 116.0° | 109.5° |
| C4 | C5 | C6 | 115.5° | 109.5° |
| C4 | C5 | H5 | 98.8° | 109.5° |
| O5 | C5 | C6 | 104.9° | 109.4° |
| O5 | C5 | H5 | 110.7° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.1° |
| C6 | C5 | H5 | 111.2° | 109.4° |
| C5 | C6 | O6 | 115.3° | 109.5° |
| C5 | C6 | H61 | 107.6° | 109.5° |
| C5 | C6 | H62 | 106.2° | 109.4° |
| O6 | C6 | H61 | 107.6° | 109.5° |
| O6 | C6 | H62 | 106.2° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 114.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O4 | 174.2° | 179.7° |
| O1 | C1 | C2 | O2 | 45.8° | 0.1° |
| O1 | C1 | C2 | C3 | 137.3° | 179.9° |
| O1 | C1 | O4 | C4 | 146.5° | 179.9° |
| C1 | C2 | O2 | C3 | 175.6° | 180.0° |
| C1 | C2 | O2 | HO2 | 13.5° | 0.0° |
| C1 | C2 | C3 | O3 | 141.6° | 180.0° |
| C1 | C2 | C3 | C4 | 34.1° | 0.0° |
| C2 | C1 | O4 | C4 | 26.8° | 0.4° |
| O4 | C1 | C2 | O2 | 140.0° | 179.8° |
| O4 | C1 | C2 | C3 | 36.8° | 0.2° |
| C1 | O4 | C4 | C3 | 5.1° | 0.4° |
| C1 | O4 | C4 | C5 | 123.4° | 119.5° |
| C1 | O4 | C4 | H4 | 126.0° | 118.9° |
| O2 | C2 | C3 | O3 | 42.4° | 0.0° |
| O2 | C2 | C3 | C4 | 141.9° | 180.0° |
| C3 | C2 | O2 | HO2 | 170.9° | 180.0° |
| C2 | C3 | O3 | C4 | 175.2° | 179.9° |
| C2 | C3 | O3 | HO3 | 97.6° | 0.1° |
| C2 | C3 | C4 | O4 | 16.0° | 0.3° |
| C2 | C3 | C4 | C5 | 139.8° | 119.2° |
| C2 | C3 | C4 | H4 | 109.8° | 119.2° |
| O3 | C3 | C4 | O4 | 159.9° | 179.8° |
| O3 | C3 | C4 | C5 | 36.1° | 60.9° |
| O3 | C3 | C4 | H4 | 74.3° | 60.8° |
| C4 | C3 | O3 | HO3 | 77.5° | 180.0° |
| C3 | C4 | O4 | C5 | 128.5° | 119.0° |
| C3 | C4 | O4 | H4 | 120.8° | 119.4° |
| C3 | C4 | C5 | H4 | 119.8° | 121.6° |
| C3 | C4 | C5 | O5 | 21.4° | 60.1° |
| C3 | C4 | C5 | C6 | 144.7° | 179.9° |
| C3 | C4 | C5 | H5 | 96.7° | 60.0° |
| O4 | C4 | C5 | H4 | 125.1° | 121.7° |
| O4 | C4 | C5 | O5 | 136.5° | 176.8° |
| O4 | C4 | C5 | C6 | 100.3° | 63.2° |
| O4 | C4 | C5 | H5 | 18.3° | 56.7° |
| C4 | C5 | O5 | C6 | 128.7° | 120.0° |
| C4 | C5 | O5 | H5 | 111.4° | 120.1° |
| C4 | C5 | C6 | H5 | 111.5° | 120.0° |
| C4 | C5 | O5 | HO5 | 134.3° | 59.9° |
| C4 | C5 | C6 | O6 | 100.8° | 175.0° |
| C4 | C5 | C6 | H61 | 19.2° | 55.0° |
| C4 | C5 | C6 | H62 | 141.8° | 65.0° |
| H4 | C4 | C5 | O5 | 98.4° | 61.5° |
| H4 | C4 | C5 | C6 | 24.9° | 58.4° |
| H4 | C4 | C5 | H5 | 143.5° | 178.4° |
| O5 | C5 | C6 | H5 | 119.6° | 120.0° |
| O5 | C5 | C6 | O6 | 130.2° | 64.9° |
| O5 | C5 | C6 | H61 | 109.8° | 175.0° |
| O5 | C5 | C6 | H62 | 12.9° | 55.0° |
| C6 | C5 | O5 | HO5 | 97.1° | 60.1° |
| C5 | C6 | O6 | H61 | 120.0° | 120.1° |
| C5 | C6 | O6 | H62 | 117.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 117.6° | 180.0° |
| H5 | C5 | O5 | HO5 | 22.9° | 180.0° |
| H5 | C5 | C6 | O6 | 10.6° | 55.0° |
| H5 | C5 | C6 | H61 | 130.6° | 65.1° |
| H5 | C5 | C6 | H62 | 106.7° | 175.0° |
| O6 | C6 | H61 | H62 | 117.6° | 120.0° |
| H61 | C6 | O6 | HO6 | 2.4° | 59.9° |
| H62 | C6 | O6 | HO6 | 125.1° | 60.0° |
