VDS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O6 | sing | 1.43Å | 1.37Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O5 | C2 | sing | 1.43Å | 1.34Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.48Å | |
| C3 | O1 | sing | 1.44Å | 1.48Å | |
| C5 | O3 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.55Å | 1.45Å | |
| O1 | C6 | sing | 1.44Å | 1.36Å | |
| C6 | O2 | sing | 1.43Å | 1.28Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C1 | C2 | 116.2° | 109.5° |
| O6 | C1 | H1 | 107.7° | 109.5° |
| O6 | C1 | H2 | 107.8° | 109.5° |
| C1 | O6 | H12 | 109.5° | 114.0° |
| C1 | C2 | O5 | 121.2° | 109.4° |
| C1 | C2 | C3 | 114.8° | 109.5° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | H2 | 107.7° | 109.5° |
| C1 | C2 | H3 | 99.3° | 109.5° |
| O5 | C2 | C3 | 115.5° | 109.5° |
| O5 | C2 | H3 | 100.6° | 109.5° |
| C2 | O5 | H11 | 109.5° | 114.0° |
| C2 | C3 | C4 | 109.3° | 109.9° |
| C2 | C3 | O1 | 110.4° | 109.9° |
| C3 | C2 | H3 | 99.6° | 109.5° |
| C2 | C3 | H4 | 110.9° | 109.9° |
| O4 | C4 | C3 | 105.3° | 110.5° |
| O4 | C4 | C5 | 109.4° | 110.5° |
| O4 | C4 | H5 | 113.8° | 110.4° |
| C4 | O4 | H10 | 109.5° | 114.1° |
| C3 | C4 | C5 | 102.4° | 104.2° |
| C4 | C3 | O1 | 105.3° | 107.3° |
| C3 | C4 | H5 | 112.1° | 110.5° |
| C4 | C3 | H4 | 109.9° | 109.9° |
| C4 | C5 | O3 | 115.4° | 110.9° |
| C4 | C5 | C6 | 104.3° | 102.1° |
| C5 | C4 | H5 | 113.0° | 110.6° |
| C4 | C5 | H6 | 108.7° | 110.9° |
| C3 | O1 | C6 | 107.8° | 107.0° |
| O1 | C3 | H4 | 110.9° | 110.0° |
| O3 | C5 | C6 | 109.5° | 110.9° |
| O3 | C5 | H6 | 109.4° | 110.8° |
| C5 | O3 | H9 | 109.5° | 114.0° |
| C5 | C6 | O1 | 111.1° | 103.5° |
| C5 | C6 | O2 | 123.5° | 110.6° |
| C6 | C5 | H6 | 109.2° | 110.9° |
| C5 | C6 | H7 | 96.3° | 110.6° |
| O1 | C6 | O2 | 121.2° | 110.6° |
| O1 | C6 | H7 | 96.8° | 110.7° |
| O2 | C6 | H7 | 97.2° | 110.6° |
| C6 | O2 | H8 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C1 | C2 | H1 | 121.0° | 120.0° |
| O6 | C1 | C2 | H2 | 121.0° | 120.0° |
| O6 | C1 | C2 | O5 | 174.5° | 65.0° |
| O6 | C1 | C2 | C3 | 39.0° | 175.0° |
| O6 | C1 | H1 | H2 | 116.9° | 120.0° |
| O6 | C1 | C2 | H3 | 66.1° | 55.0° |
| C1 | C2 | O5 | C3 | 146.2° | 120.0° |
| C1 | C2 | O5 | H3 | 107.8° | 120.0° |
| C1 | C2 | C3 | H3 | 104.9° | 120.1° |
| C1 | C2 | C3 | C4 | 86.0° | 180.0° |
| C1 | C2 | C3 | O1 | 158.7° | 62.2° |
| C2 | C1 | H1 | H2 | 116.9° | 120.0° |
| C1 | C2 | C3 | H4 | 35.4° | 59.0° |
| C1 | C2 | O5 | H11 | 180.0° | 60.0° |
| C2 | C1 | O6 | H12 | 180.0° | 180.0° |
| O5 | C2 | C3 | H3 | 106.7° | 120.0° |
| O5 | C2 | C3 | C4 | 62.4° | 60.0° |
| O5 | C2 | C3 | O1 | 52.9° | 177.8° |
| O5 | C2 | C1 | H1 | 53.6° | 175.0° |
| O5 | C2 | C1 | H2 | 64.5° | 55.0° |
| O5 | C2 | C3 | H4 | 176.2° | 61.0° |
| C2 | C3 | C4 | O4 | 148.0° | 119.9° |
| C2 | C3 | C4 | O1 | 118.6° | 119.4° |
| C2 | C3 | C4 | H4 | 122.0° | 121.0° |
| C2 | C3 | C4 | C5 | 97.7° | 121.4° |
| C2 | C3 | O1 | H4 | 123.3° | 121.1° |
| C2 | C3 | O1 | C6 | 113.6° | 145.9° |
| C2 | C3 | C4 | H5 | 23.8° | 2.6° |
| C3 | C2 | C1 | H1 | 160.0° | 55.0° |
| C3 | C2 | C1 | H2 | 82.0° | 65.0° |
| C3 | C2 | O5 | H11 | 33.8° | 59.9° |
| O4 | C4 | C3 | C5 | 114.3° | 118.6° |
| O4 | C4 | C3 | H5 | 124.2° | 122.5° |
| O4 | C4 | C5 | H5 | 127.9° | 122.6° |
| O4 | C4 | C3 | O1 | 93.5° | 120.7° |
| O4 | C4 | C5 | O3 | 37.9° | 20.4° |
| O4 | C4 | C5 | C6 | 82.3° | 97.8° |
| O4 | C4 | C5 | H6 | 161.3° | 144.0° |
| O4 | C4 | C3 | H4 | 26.0° | 1.1° |
| C3 | C4 | C5 | H5 | 120.7° | 118.8° |
| C4 | C3 | O1 | H4 | 118.9° | 119.5° |
| C3 | C4 | C5 | O3 | 149.3° | 139.0° |
| C3 | C4 | C5 | C6 | 29.1° | 20.9° |
| C4 | C3 | O1 | C6 | 4.3° | 26.5° |
| C3 | C4 | C5 | H6 | 87.3° | 97.4° |
| C4 | C3 | C2 | H3 | 169.1° | 59.9° |
| C3 | C4 | O4 | H10 | 180.0° | 180.0° |
| C5 | C4 | C3 | O1 | 20.9° | 2.0° |
| C4 | C5 | O3 | C6 | 117.3° | 112.7° |
| C4 | C5 | O3 | H6 | 123.0° | 123.6° |
| C4 | C5 | C6 | H6 | 116.1° | 118.2° |
| C4 | C5 | C6 | O1 | 29.0° | 37.0° |
| C4 | C5 | C6 | O2 | 173.8° | 155.5° |
| C4 | C5 | C6 | H7 | 70.7° | 81.6° |
| C5 | C4 | C3 | H4 | 140.4° | 117.5° |
| C4 | C5 | O3 | H9 | 180.0° | 179.9° |
| C5 | C4 | O4 | H10 | 70.6° | 65.3° |
| C3 | O1 | C6 | C5 | 15.2° | 40.1° |
| C3 | O1 | C6 | O2 | 173.0° | 158.6° |
| O1 | C3 | C4 | H5 | 142.3° | 116.8° |
| C3 | O1 | C6 | H7 | 84.3° | 78.5° |
| O1 | C3 | C2 | H3 | 53.7° | 57.8° |
| O3 | C5 | C6 | H6 | 119.8° | 123.6° |
| O3 | C5 | C6 | O1 | 153.1° | 155.2° |
| O3 | C5 | C6 | O2 | 49.7° | 86.3° |
| O3 | C5 | C4 | H5 | 90.0° | 102.2° |
| O3 | C5 | C6 | H7 | 53.3° | 36.6° |
| C5 | C6 | O1 | O2 | 157.8° | 118.5° |
| C5 | C6 | O1 | H7 | 99.5° | 118.6° |
| C5 | C6 | O2 | H7 | 102.5° | 122.9° |
| C6 | C5 | C4 | H5 | 149.8° | 139.6° |
| C5 | C6 | O2 | H8 | 180.0° | 180.0° |
| C6 | C5 | O3 | H9 | 62.7° | 67.4° |
| O1 | C6 | O2 | H7 | 102.5° | 123.0° |
| O1 | C6 | C5 | H6 | 87.1° | 81.2° |
| C6 | O1 | C3 | H4 | 123.2° | 93.0° |
| O1 | C6 | O2 | H8 | 25.0° | 66.0° |
| O2 | C6 | C5 | H6 | 70.1° | 37.3° |
| H5 | C4 | C5 | H6 | 33.4° | 21.4° |
| H5 | C4 | C3 | H4 | 98.2° | 123.6° |
| H5 | C4 | O4 | H10 | 56.9° | 57.4° |
| H6 | C5 | C6 | H7 | 173.2° | 160.2° |
| H6 | C5 | O3 | H9 | 57.0° | 56.3° |
| H7 | C6 | O2 | H8 | 77.4° | 57.0° |
| H1 | C1 | C2 | H3 | 54.9° | 65.1° |
| H1 | C1 | O6 | H12 | 59.0° | 60.0° |
| H2 | C1 | C2 | H3 | 172.9° | 175.0° |
| H2 | C1 | O6 | H12 | 59.0° | 60.0° |
| H3 | C2 | C3 | H4 | 69.6° | 179.0° |
| H3 | C2 | O5 | H11 | 72.3° | 180.0° |
