DDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O5 | 107.0° | 109.4° |
| C2 | C1 | O1 | 106.0° | 109.5° |
| C2 | C1 | H1 | 111.6° | 109.4° |
| C1 | C2 | C3 | 112.9° | 109.1° |
| C1 | C2 | H21 | 108.6° | 109.5° |
| C1 | C2 | H22 | 108.6° | 109.5° |
| O5 | C1 | O1 | 105.8° | 109.5° |
| O5 | C1 | H1 | 112.9° | 109.5° |
| C1 | O5 | C5 | 109.1° | 114.2° |
| O1 | C1 | H1 | 113.0° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C3 | C2 | H21 | 108.6° | 109.6° |
| C3 | C2 | H22 | 108.6° | 109.5° |
| C2 | C3 | C4 | 111.5° | 109.1° |
| C2 | C3 | O3 | 107.4° | 109.5° |
| C2 | C3 | H3 | 110.8° | 109.5° |
| H21 | C2 | H22 | 109.4° | 109.6° |
| C4 | C3 | O3 | 104.1° | 109.6° |
| C4 | C3 | H3 | 110.8° | 109.5° |
| C3 | C4 | C5 | 108.8° | 109.2° |
| C3 | C4 | O4 | 112.7° | 109.5° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| O3 | C3 | H3 | 112.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 110.8° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.5° |
| C4 | C5 | C6 | 114.1° | 109.5° |
| C4 | C5 | O5 | 105.5° | 109.4° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| O4 | C4 | H4 | 108.9° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | O5 | 106.9° | 109.5° |
| C6 | C5 | H5 | 109.8° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| O5 | C5 | H5 | 110.9° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.5° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O5 | O1 | 112.7° | 120.0° |
| C2 | C1 | O5 | H1 | 123.2° | 119.9° |
| C2 | C1 | O1 | H1 | 122.6° | 120.0° |
| C1 | C2 | C3 | H21 | 120.5° | 119.9° |
| C1 | C2 | C3 | H22 | 120.5° | 119.9° |
| C1 | C2 | H21 | H22 | 118.4° | 120.1° |
| C1 | C2 | C3 | C4 | 44.0° | 57.0° |
| C1 | C2 | C3 | O3 | 157.5° | 176.9° |
| C1 | C2 | C3 | H3 | 80.0° | 62.9° |
| C2 | C1 | O5 | C5 | 69.5° | 61.2° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O5 | C1 | O1 | H1 | 124.1° | 120.1° |
| O5 | C1 | C2 | C3 | 52.1° | 57.6° |
| O5 | C1 | C2 | H21 | 172.6° | 177.5° |
| O5 | C1 | C2 | H22 | 68.4° | 62.3° |
| C1 | O5 | C5 | C4 | 76.3° | 61.2° |
| C1 | O5 | C5 | C6 | 161.9° | 178.9° |
| C1 | O5 | C5 | H5 | 42.2° | 58.8° |
| O5 | C1 | O1 | HO1 | 66.6° | 60.1° |
| O1 | C1 | C2 | C3 | 164.7° | 177.6° |
| O1 | C1 | C2 | H21 | 74.8° | 62.5° |
| O1 | C1 | C2 | H22 | 44.1° | 57.7° |
| O1 | C1 | O5 | C5 | 177.9° | 178.9° |
| H1 | C1 | C2 | C3 | 71.9° | 62.4° |
| H1 | C1 | C2 | H21 | 48.6° | 57.5° |
| H1 | C1 | C2 | H22 | 167.6° | 177.7° |
| H1 | C1 | O5 | C5 | 53.7° | 58.8° |
| H1 | C1 | O1 | HO1 | 57.4° | 60.0° |
| C3 | C2 | H21 | H22 | 118.4° | 120.2° |
| C2 | C3 | C4 | O3 | 115.5° | 119.9° |
| C2 | C3 | C4 | H3 | 124.0° | 119.9° |
| C2 | C3 | O3 | H3 | 121.9° | 120.2° |
| C2 | C3 | C4 | C5 | 48.7° | 57.0° |
| C2 | C3 | C4 | O4 | 172.0° | 176.9° |
| C2 | C3 | C4 | H4 | 67.9° | 62.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| H21 | C2 | C3 | C4 | 164.5° | 176.8° |
| H21 | C2 | C3 | O3 | 82.0° | 63.2° |
| H21 | C2 | C3 | H3 | 40.6° | 57.0° |
| H22 | C2 | C3 | C4 | 76.6° | 62.9° |
| H22 | C2 | C3 | O3 | 36.9° | 57.0° |
| H22 | C2 | C3 | H3 | 159.5° | 177.3° |
| C4 | C3 | O3 | H3 | 119.7° | 120.2° |
| C3 | C4 | C5 | O4 | 124.5° | 119.9° |
| C3 | C4 | C5 | H4 | 116.5° | 119.8° |
| C3 | C4 | O4 | H4 | 119.4° | 120.1° |
| C3 | C4 | C5 | C6 | 179.6° | 177.5° |
| C3 | C4 | C5 | O5 | 63.4° | 57.6° |
| C3 | C4 | C5 | H5 | 56.0° | 62.4° |
| C4 | C3 | O3 | HO3 | 61.6° | 179.6° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| O3 | C3 | C4 | C5 | 164.2° | 176.8° |
| O3 | C3 | C4 | O4 | 72.5° | 63.2° |
| O3 | C3 | C4 | H4 | 47.6° | 57.0° |
| H3 | C3 | C4 | C5 | 75.2° | 62.9° |
| H3 | C3 | C4 | O4 | 48.1° | 57.0° |
| H3 | C3 | C4 | H4 | 168.1° | 177.3° |
| H3 | C3 | O3 | HO3 | 58.2° | 60.2° |
| C5 | C4 | O4 | H4 | 118.5° | 120.2° |
| C4 | C5 | C6 | O5 | 116.2° | 119.9° |
| C4 | C5 | C6 | H5 | 123.4° | 120.0° |
| C4 | C5 | O5 | H5 | 118.5° | 119.9° |
| C4 | C5 | C6 | H61 | 180.0° | 60.0° |
| C4 | C5 | C6 | H62 | 60.0° | 179.9° |
| C4 | C5 | C6 | H63 | 60.0° | 60.0° |
| C5 | C4 | O4 | HO4 | 57.8° | 179.7° |
| O4 | C4 | C5 | C6 | 55.1° | 62.5° |
| O4 | C4 | C5 | O5 | 172.2° | 177.5° |
| O4 | C4 | C5 | H5 | 68.5° | 57.5° |
| H4 | C4 | C5 | C6 | 64.0° | 57.7° |
| H4 | C4 | C5 | O5 | 53.1° | 62.3° |
| H4 | C4 | C5 | H5 | 172.5° | 177.8° |
| H4 | C4 | O4 | HO4 | 60.7° | 60.1° |
| C6 | C5 | O5 | H5 | 119.7° | 120.1° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 119.9° |
| O5 | C5 | C6 | H61 | 63.8° | 59.9° |
| O5 | C5 | C6 | H62 | 176.2° | 60.1° |
| O5 | C5 | C6 | H63 | 56.2° | 180.0° |
| H5 | C5 | C6 | H61 | 56.6° | 180.0° |
| H5 | C5 | C6 | H62 | 63.4° | 59.9° |
| H5 | C5 | C6 | H63 | 176.6° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
