SDD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O6 | C6 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| 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 | 111.9° | 109.5° |
| O1 | C1 | H11 | 108.8° | 109.5° |
| O1 | C1 | H12 | 108.9° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O6 | C6 | C5 | 110.3° | 109.5° |
| O6 | C6 | H61 | 109.3° | 109.5° |
| O6 | C6 | H62 | 109.2° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| C1 | C2 | C3 | 114.0° | 120.0° |
| C1 | C2 | O2 | 122.4° | 120.0° |
| C2 | C1 | H11 | 108.9° | 109.5° |
| C2 | C1 | H12 | 108.8° | 109.5° |
| C6 | C5 | C4 | 109.6° | 109.5° |
| C6 | C5 | O5 | 108.8° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.4° |
| C5 | C6 | H61 | 109.3° | 109.5° |
| C5 | C6 | H62 | 109.3° | 109.5° |
| C3 | C2 | O2 | 118.9° | 120.0° |
| C2 | C3 | C4 | 107.7° | 109.4° |
| C2 | C3 | O3 | 107.1° | 109.5° |
| C2 | C3 | H3 | 110.4° | 109.5° |
| C4 | C3 | O3 | 109.4° | 109.4° |
| C3 | C4 | C5 | 110.0° | 109.5° |
| C3 | C4 | O4 | 108.8° | 109.5° |
| C4 | C3 | H3 | 110.3° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.4° |
| O3 | C3 | H3 | 111.8° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | O4 | 111.6° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.4° |
| C4 | C5 | H5 | 109.0° | 109.5° |
| O4 | C4 | H4 | 109.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| O5 | C5 | H5 | 110.5° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 120.3° | 120.0° |
| O1 | C1 | C2 | H12 | 120.4° | 120.0° |
| O1 | C1 | C2 | C3 | 159.1° | 180.0° |
| O1 | C1 | C2 | O2 | 45.3° | 0.1° |
| O1 | C1 | H11 | H12 | 118.9° | 119.9° |
| O6 | C6 | C5 | H61 | 120.1° | 120.0° |
| O6 | C6 | C5 | H62 | 120.1° | 120.0° |
| O6 | C6 | C5 | C4 | 62.2° | 175.0° |
| O6 | C6 | C5 | O5 | 177.7° | 65.0° |
| O6 | C6 | C5 | H5 | 57.1° | 55.0° |
| O6 | C6 | H61 | H62 | 119.6° | 119.9° |
| C1 | C2 | C3 | O2 | 156.5° | 179.9° |
| C1 | C2 | C3 | C4 | 40.9° | 80.1° |
| C1 | C2 | C3 | O3 | 158.5° | 160.0° |
| C2 | C1 | H11 | H12 | 118.9° | 120.0° |
| C2 | C1 | O1 | HO1 | 17.7° | 180.0° |
| C1 | C2 | C3 | H3 | 79.6° | 39.9° |
| C6 | C5 | C4 | C3 | 72.1° | 175.0° |
| C6 | C5 | C4 | O5 | 119.4° | 120.0° |
| C6 | C5 | C4 | H5 | 119.3° | 120.0° |
| C6 | C5 | C4 | O4 | 167.0° | 55.0° |
| C6 | C5 | O5 | H5 | 119.7° | 120.0° |
| C6 | C5 | C4 | H4 | 46.2° | 65.0° |
| C6 | C5 | O5 | HO5 | 180.0° | 60.1° |
| C5 | C6 | H61 | H62 | 119.6° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O3 | 116.1° | 119.9° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | O3 | H3 | 121.0° | 120.1° |
| C2 | C3 | C4 | C5 | 170.0° | 175.0° |
| C2 | C3 | C4 | O4 | 47.5° | 54.9° |
| C3 | C2 | C1 | H11 | 38.7° | 59.9° |
| C3 | C2 | C1 | H12 | 80.5° | 60.1° |
| C2 | C3 | O3 | HO3 | 0.9° | 59.9° |
| C2 | C3 | C4 | H4 | 71.7° | 65.0° |
| O2 | C2 | C3 | C4 | 115.6° | 100.0° |
| O2 | C2 | C3 | O3 | 1.9° | 19.9° |
| O2 | C2 | C1 | H11 | 165.6° | 120.0° |
| O2 | C2 | C1 | H12 | 75.1° | 120.0° |
| O2 | C2 | C3 | H3 | 123.9° | 140.0° |
| C4 | C3 | O3 | H3 | 122.5° | 120.0° |
| C3 | C4 | C5 | O4 | 120.9° | 120.1° |
| C3 | C4 | C5 | H4 | 118.3° | 119.9° |
| C3 | C4 | O4 | H4 | 118.4° | 120.0° |
| C3 | C4 | C5 | O5 | 168.4° | 55.1° |
| C4 | C3 | O3 | HO3 | 115.6° | 60.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
| C3 | C4 | C5 | H5 | 47.2° | 65.0° |
| O3 | C3 | C4 | C5 | 53.9° | 55.1° |
| O3 | C3 | C4 | O4 | 68.7° | 65.0° |
| O3 | C3 | C4 | H4 | 172.1° | 175.0° |
| C5 | C4 | O4 | H4 | 120.0° | 120.0° |
| C4 | C5 | O5 | H5 | 120.3° | 120.0° |
| C5 | C4 | C3 | H3 | 69.5° | 65.0° |
| C5 | C4 | O4 | HO4 | 58.4° | 60.0° |
| C4 | C5 | O5 | HO5 | 60.1° | 59.9° |
| C4 | C5 | C6 | H61 | 177.6° | 55.0° |
| C4 | C5 | C6 | H62 | 57.9° | 65.0° |
| O4 | C4 | C5 | O5 | 47.6° | 65.0° |
| O4 | C4 | C3 | H3 | 168.0° | 174.9° |
| O4 | C4 | C5 | H5 | 73.7° | 175.0° |
| O5 | C5 | C4 | H4 | 73.3° | 175.0° |
| O5 | C5 | C6 | H61 | 57.5° | 175.0° |
| O5 | C5 | C6 | H62 | 62.2° | 55.0° |
| H11 | C1 | O1 | HO1 | 138.1° | 60.0° |
| H12 | C1 | O1 | HO1 | 102.6° | 60.0° |
| H3 | C3 | O3 | HO3 | 121.9° | 180.0° |
| H3 | C3 | C4 | H4 | 48.8° | 55.0° |
| H4 | C4 | O4 | HO4 | 61.6° | 180.0° |
| H4 | C4 | C5 | H5 | 165.5° | 55.0° |
| H5 | C5 | O5 | HO5 | 60.3° | 179.9° |
| H5 | C5 | C6 | H61 | 63.1° | 65.0° |
| H5 | C5 | C6 | H62 | 177.2° | 175.0° |
| H61 | C6 | O6 | HO6 | 59.9° | 59.9° |
| H62 | C6 | O6 | HO6 | 59.9° | 60.0° |
