EGA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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 | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 112.3° | 109.5° |
| O6 | C6 | H61 | 108.8° | 109.5° |
| O6 | C6 | H62 | 108.8° | 109.4° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| C6 | C5 | O5 | 108.8° | 109.5° |
| C6 | C5 | C4 | 112.7° | 109.4° |
| C6 | C5 | H5 | 108.3° | 109.5° |
| C5 | C6 | H61 | 108.8° | 109.5° |
| C5 | C6 | H62 | 108.8° | 109.5° |
| O5 | C5 | C4 | 109.3° | 109.4° |
| C5 | O5 | C1 | 112.2° | 114.1° |
| O5 | C5 | H5 | 109.3° | 109.5° |
| C5 | C4 | C3 | 108.8° | 109.2° |
| C5 | C4 | O4 | 109.3° | 109.5° |
| C5 | C4 | H4 | 109.4° | 109.6° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| O5 | C1 | O1 | 109.0° | 109.5° |
| O5 | C1 | C2 | 110.1° | 109.4° |
| O5 | C1 | H1 | 109.3° | 109.5° |
| C8 | C7 | O1 | 109.8° | 109.5° |
| C8 | C7 | H4A | 109.4° | 109.4° |
| C8 | C7 | H5A | 109.4° | 109.4° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.4° |
| C7 | O1 | C1 | 123.1° | 114.0° |
| O1 | C7 | H4A | 109.4° | 109.5° |
| O1 | C7 | H5A | 109.4° | 109.5° |
| O1 | C1 | C2 | 110.0° | 109.5° |
| O1 | C1 | H1 | 110.1° | 109.5° |
| C1 | C2 | C3 | 109.2° | 109.2° |
| C1 | C2 | O2 | 109.9° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.6° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C3 | C4 | O4 | 109.3° | 109.5° |
| C4 | C3 | C2 | 109.3° | 109.0° |
| C4 | C3 | O3 | 109.7° | 109.6° |
| C4 | C3 | H3 | 108.6° | 109.6° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| O4 | C4 | H4 | 110.6° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 113.9° |
| C2 | C3 | O3 | 110.8° | 109.5° |
| C3 | C2 | O2 | 110.4° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| O3 | C3 | H3 | 110.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | H2 | 110.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| H4A | C7 | H5A | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.4° | 120.0° |
| O6 | C6 | C5 | H62 | 120.4° | 120.0° |
| O6 | C6 | C5 | O5 | 12.6° | 65.0° |
| O6 | C6 | C5 | C4 | 134.1° | 175.1° |
| O6 | C6 | C5 | H5 | 106.0° | 55.1° |
| O6 | C6 | H61 | H62 | 118.7° | 120.0° |
| C6 | C5 | O5 | C4 | 123.5° | 119.9° |
| C6 | C5 | O5 | H5 | 118.0° | 120.1° |
| C6 | C5 | C4 | H5 | 119.8° | 120.0° |
| C6 | C5 | O5 | C1 | 174.0° | 178.9° |
| C6 | C5 | C4 | C3 | 178.9° | 177.6° |
| C6 | C5 | C4 | O4 | 61.9° | 57.8° |
| C6 | C5 | C4 | H4 | 59.4° | 62.5° |
| C5 | C6 | H61 | H62 | 118.7° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C4 | H5 | 119.0° | 120.0° |
| C5 | O5 | C1 | O1 | 178.2° | 178.8° |
| C5 | O5 | C1 | C2 | 61.0° | 61.2° |
| O5 | C5 | C4 | C3 | 60.0° | 57.7° |
| O5 | C5 | C4 | O4 | 59.2° | 62.2° |
| O5 | C5 | C4 | H4 | 179.5° | 177.5° |
| C5 | O5 | C1 | H1 | 57.8° | 58.8° |
| O5 | C5 | C6 | H61 | 107.8° | 175.0° |
| O5 | C5 | C6 | H62 | 133.1° | 55.0° |
| C4 | C5 | O5 | C1 | 62.5° | 61.2° |
| C5 | C4 | C3 | O4 | 119.2° | 119.9° |
| C5 | C4 | C3 | H4 | 119.5° | 120.0° |
| C5 | C4 | O4 | H4 | 120.6° | 120.2° |
| C5 | C4 | C3 | C2 | 57.8° | 57.0° |
| C5 | C4 | C3 | O3 | 179.5° | 176.8° |
| C5 | C4 | C3 | H3 | 60.2° | 62.9° |
| C4 | C5 | C6 | H61 | 13.7° | 55.1° |
| C4 | C5 | C6 | H62 | 105.5° | 64.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| O5 | C1 | O1 | C7 | 58.1° | 65.0° |
| O5 | C1 | O1 | C2 | 120.9° | 120.0° |
| O5 | C1 | O1 | H1 | 119.9° | 120.0° |
| O5 | C1 | C2 | H1 | 119.5° | 120.0° |
| O5 | C1 | C2 | C3 | 57.0° | 57.6° |
| O5 | C1 | C2 | O2 | 178.2° | 177.5° |
| O5 | C1 | C2 | H2 | 61.2° | 62.3° |
| C1 | O5 | C5 | H5 | 56.0° | 58.8° |
| C8 | C7 | O1 | H4A | 120.1° | 120.0° |
| C8 | C7 | O1 | H5A | 120.0° | 120.0° |
| C8 | C7 | O1 | C1 | 122.3° | 180.0° |
| C8 | C7 | H4A | H5A | 119.9° | 120.0° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | O1 | C1 | C2 | 179.0° | 175.0° |
| O1 | C7 | H4A | H5A | 119.8° | 120.1° |
| O1 | C7 | C8 | H6 | 180.0° | 60.0° |
| O1 | C7 | C8 | H7 | 60.0° | 180.0° |
| O1 | C7 | C8 | H8 | 60.0° | 60.0° |
| C7 | O1 | C1 | H1 | 61.9° | 55.0° |
| O1 | C1 | C2 | H1 | 120.3° | 120.0° |
| O1 | C1 | C2 | C3 | 177.2° | 177.6° |
| O1 | C1 | C2 | O2 | 61.5° | 62.5° |
| O1 | C1 | C2 | H2 | 59.0° | 57.7° |
| C1 | O1 | C7 | H4A | 117.6° | 60.1° |
| C1 | O1 | C7 | H5A | 2.3° | 60.0° |
| C1 | C2 | C3 | C4 | 56.3° | 57.0° |
| C1 | C2 | C3 | O2 | 120.9° | 119.9° |
| C1 | C2 | C3 | H2 | 118.2° | 119.9° |
| C1 | C2 | C3 | O3 | 177.3° | 176.8° |
| C1 | C2 | O2 | H2 | 119.6° | 120.2° |
| C1 | C2 | C3 | H3 | 61.9° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| C3 | C4 | O4 | H4 | 120.5° | 120.1° |
| C4 | C3 | C2 | O3 | 121.0° | 119.9° |
| C4 | C3 | C2 | H3 | 118.2° | 120.0° |
| C4 | C3 | O3 | H3 | 119.4° | 120.3° |
| C4 | C3 | C2 | O2 | 177.2° | 176.9° |
| C4 | C3 | C2 | H2 | 62.0° | 63.0° |
| C3 | C4 | C5 | H5 | 59.0° | 62.3° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.5° |
| C3 | C4 | O4 | HO4 | 61.1° | 60.0° |
| O4 | C4 | C3 | C2 | 61.4° | 62.9° |
| O4 | C4 | C3 | O3 | 60.3° | 57.0° |
| O4 | C4 | C3 | H3 | 179.5° | 177.2° |
| O4 | C4 | C5 | H5 | 178.2° | 177.8° |
| C2 | C3 | O3 | H3 | 119.8° | 120.1° |
| C3 | C2 | O2 | H2 | 119.9° | 120.1° |
| C2 | C3 | C4 | H4 | 177.3° | 177.0° |
| C3 | C2 | C1 | H1 | 62.5° | 62.4° |
| C3 | C2 | O2 | HO2 | 59.4° | 179.9° |
| C2 | C3 | O3 | HO3 | 59.2° | 60.0° |
| O3 | C3 | C2 | O2 | 61.8° | 63.3° |
| O3 | C3 | C2 | H2 | 59.0° | 56.9° |
| O3 | C3 | C4 | H4 | 61.0° | 63.2° |
| O2 | C2 | C3 | H3 | 59.0° | 56.9° |
| O2 | C2 | C1 | H1 | 58.8° | 57.5° |
| H2 | C2 | C3 | H3 | 179.8° | 177.1° |
| H2 | C2 | C1 | H1 | 179.3° | 177.7° |
| H2 | C2 | O2 | HO2 | 60.4° | 60.1° |
| H3 | C3 | C4 | H4 | 59.2° | 57.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.2° |
| H4 | C4 | C5 | H5 | 60.5° | 57.6° |
| H4 | C4 | O4 | HO4 | 59.4° | 60.1° |
| H4A | C7 | C8 | H6 | 60.0° | 180.0° |
| H4A | C7 | C8 | H7 | 60.0° | 60.0° |
| H4A | C7 | C8 | H8 | 180.0° | 60.0° |
| H5A | C7 | C8 | H6 | 60.0° | 60.1° |
| H5A | C7 | C8 | H7 | 180.0° | 60.0° |
| H5A | C7 | C8 | H8 | 60.0° | 179.9° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H5 | C5 | C6 | H61 | 133.6° | 64.9° |
| H5 | C5 | C6 | H62 | 14.4° | 175.1° |
| H61 | C6 | O6 | HO6 | 59.6° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.6° | 60.0° |
