XXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| O5 | C5 | sing | 1.43Å | 1.40Å | |
| O5 | C1 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.45Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O5 | 100.6° | 109.5° |
| O1 | C1 | C2 | 111.9° | 109.4° |
| O1 | C1 | H1 | 110.6° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C5 | O5 | C1 | 115.6° | 114.1° |
| O5 | C5 | C6 | 103.8° | 109.5° |
| O5 | C5 | C4 | 111.8° | 109.4° |
| O5 | C5 | H5 | 111.0° | 109.5° |
| O5 | C1 | C2 | 113.8° | 109.4° |
| O5 | C1 | H1 | 110.8° | 109.5° |
| C6 | C5 | C4 | 111.7° | 109.5° |
| C6 | C5 | H5 | 109.3° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| C5 | C4 | O4 | 107.9° | 109.5° |
| C5 | C4 | C3 | 111.2° | 109.2° |
| C5 | C4 | H4 | 108.5° | 109.6° |
| C4 | C5 | H5 | 109.2° | 109.4° |
| C1 | C2 | C3 | 107.9° | 109.2° |
| C1 | C2 | O2 | 110.1° | 109.5° |
| C1 | C2 | H2 | 107.8° | 109.6° |
| C2 | C1 | H1 | 109.0° | 109.5° |
| O4 | C4 | C3 | 110.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O4 | C4 | H4 | 110.0° | 109.5° |
| C4 | C3 | C2 | 107.2° | 109.1° |
| C4 | C3 | O3 | 113.3° | 109.5° |
| C3 | C4 | H4 | 108.6° | 109.6° |
| C4 | C3 | H3 | 107.0° | 109.6° |
| C2 | C3 | O3 | 114.2° | 109.5° |
| C3 | C2 | O2 | 113.9° | 109.5° |
| C2 | C3 | H3 | 106.9° | 109.5° |
| C3 | C2 | H2 | 107.8° | 109.6° |
| O3 | C3 | H3 | 107.9° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | H2 | 109.1° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O5 | C5 | 67.0° | 58.8° |
| O1 | C1 | O5 | C2 | 119.8° | 120.0° |
| O1 | C1 | O5 | H1 | 117.0° | 120.0° |
| O1 | C1 | C2 | H1 | 122.7° | 120.0° |
| O1 | C1 | C2 | C3 | 57.5° | 62.4° |
| O1 | C1 | C2 | O2 | 177.6° | 177.7° |
| O1 | C1 | C2 | H2 | 58.7° | 57.6° |
| O5 | C5 | C6 | C4 | 120.7° | 119.9° |
| O5 | C5 | C6 | H5 | 118.5° | 120.1° |
| O5 | C5 | C4 | H5 | 123.2° | 120.0° |
| C5 | O5 | C1 | C2 | 52.8° | 61.1° |
| O5 | C5 | C4 | O4 | 176.1° | 177.5° |
| O5 | C5 | C4 | C3 | 54.6° | 57.6° |
| O5 | C5 | C4 | H4 | 64.8° | 62.4° |
| O5 | C5 | C6 | H61 | 180.0° | 59.9° |
| O5 | C5 | C6 | H62 | 60.0° | 60.0° |
| O5 | C5 | C6 | H63 | 60.0° | 179.9° |
| C5 | O5 | C1 | H1 | 176.1° | 178.8° |
| C1 | O5 | C5 | C6 | 171.4° | 178.9° |
| C1 | O5 | C5 | C4 | 50.8° | 61.1° |
| O5 | C1 | C2 | H1 | 124.2° | 120.1° |
| O5 | C1 | C2 | C3 | 55.6° | 57.6° |
| O5 | C1 | C2 | O2 | 69.2° | 62.3° |
| C1 | O5 | C5 | H5 | 71.3° | 58.8° |
| O5 | C1 | C2 | H2 | 171.8° | 177.6° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.1° |
| C6 | C5 | C4 | H5 | 120.9° | 120.0° |
| C6 | C5 | C4 | O4 | 68.1° | 62.5° |
| C6 | C5 | C4 | C3 | 170.5° | 177.6° |
| C6 | C5 | C4 | H4 | 51.1° | 57.6° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.1° |
| C5 | C6 | H62 | H63 | 120.0° | 120.1° |
| C5 | C4 | O4 | C3 | 121.8° | 119.7° |
| C5 | C4 | O4 | H4 | 118.2° | 120.2° |
| C5 | C4 | C3 | H4 | 119.3° | 120.0° |
| C5 | C4 | C3 | C2 | 58.8° | 57.0° |
| C5 | C4 | C3 | O3 | 174.3° | 176.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.3° |
| C4 | C5 | C6 | H61 | 59.4° | 60.0° |
| C4 | C5 | C6 | H62 | 60.7° | 180.0° |
| C4 | C5 | C6 | H63 | 179.3° | 60.0° |
| C5 | C4 | C3 | H3 | 55.6° | 62.9° |
| C1 | C2 | C3 | C4 | 57.7° | 57.0° |
| C1 | C2 | C3 | O2 | 122.6° | 119.8° |
| C1 | C2 | C3 | H2 | 116.2° | 120.0° |
| C1 | C2 | C3 | O3 | 175.9° | 176.8° |
| C1 | C2 | O2 | H2 | 118.1° | 120.2° |
| C1 | C2 | C3 | H3 | 56.7° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C2 | C1 | O1 | HO1 | 58.8° | 180.0° |
| O4 | C4 | C3 | H4 | 120.8° | 120.1° |
| O4 | C4 | C3 | C2 | 178.6° | 176.9° |
| O4 | C4 | C3 | O3 | 54.5° | 63.3° |
| O4 | C4 | C5 | H5 | 52.9° | 57.5° |
| O4 | C4 | C3 | H3 | 64.3° | 57.0° |
| C4 | C3 | C2 | O3 | 126.3° | 119.9° |
| C4 | C3 | C2 | H3 | 114.5° | 119.9° |
| C4 | C3 | O3 | H3 | 118.3° | 120.2° |
| C4 | C3 | C2 | O2 | 64.8° | 62.9° |
| C3 | C4 | O4 | HO4 | 58.2° | 180.0° |
| C3 | C4 | C5 | H5 | 68.6° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 173.9° | 177.0° |
| C2 | C3 | O3 | H3 | 118.6° | 120.2° |
| C3 | C2 | O2 | H2 | 120.5° | 120.2° |
| C2 | C3 | C4 | H4 | 60.6° | 63.0° |
| C2 | C3 | O3 | HO3 | 56.9° | 60.4° |
| C3 | C2 | O2 | HO2 | 58.6° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 177.6° |
| O3 | C3 | C2 | O2 | 61.5° | 57.0° |
| O3 | C3 | C4 | H4 | 66.3° | 56.9° |
| O3 | C3 | C2 | H2 | 59.8° | 63.2° |
| O2 | C2 | C3 | H3 | 179.3° | 177.2° |
| O2 | C2 | C1 | H1 | 54.9° | 57.8° |
| HO4 | O4 | C4 | H4 | 61.8° | 59.9° |
| H4 | C4 | C5 | H5 | 172.0° | 177.6° |
| H4 | C4 | C3 | H3 | 174.9° | 177.1° |
| H5 | C5 | C6 | H61 | 61.5° | 180.0° |
| H5 | C5 | C6 | H62 | 178.5° | 60.1° |
| H5 | C5 | C6 | H63 | 58.4° | 60.0° |
| H61 | C6 | H62 | H63 | 120.0° | 119.9° |
| H3 | C3 | O3 | HO3 | 61.7° | 59.8° |
| H3 | C3 | C2 | H2 | 59.5° | 57.1° |
| H2 | C2 | O2 | HO2 | 61.9° | 59.9° |
| H2 | C2 | C1 | H1 | 64.0° | 62.4° |
| H1 | C1 | O1 | HO1 | 62.9° | 60.0° |
