MGL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.43Å | 1.39Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.06Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.96Å | |
| O3 | HO3 | sing | 0.97Å | 0.96Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 111.4° | 109.4° |
| C2 | C1 | O5 | 110.3° | 109.8° |
| C2 | C1 | H1 | 110.1° | 109.4° |
| C1 | C2 | C3 | 108.9° | 109.0° |
| C1 | C2 | O2 | 109.3° | 109.6° |
| C1 | C2 | H2 | 109.0° | 109.5° |
| O1 | C1 | O5 | 108.7° | 109.5° |
| O1 | C1 | H1 | 106.5° | 109.4° |
| C1 | O1 | C7 | 116.1° | 106.8° |
| O5 | C1 | H1 | 109.7° | 109.4° |
| C1 | O5 | C5 | 111.2° | 107.7° |
| C3 | C2 | O2 | 109.8° | 109.6° |
| C3 | C2 | H2 | 110.1° | 109.6° |
| C2 | C3 | C4 | 112.2° | 108.7° |
| C2 | C3 | O3 | 110.3° | 109.8° |
| C2 | C3 | H3 | 108.0° | 109.7° |
| O2 | C2 | H2 | 109.7° | 109.6° |
| C2 | O2 | HO2 | 108.9° | 106.9° |
| C4 | C3 | O3 | 109.9° | 109.6° |
| C4 | C3 | H3 | 108.7° | 109.5° |
| C3 | C4 | C5 | 112.2° | 109.1° |
| C3 | C4 | O4 | 108.3° | 109.7° |
| C3 | C4 | H4 | 107.6° | 109.5° |
| O3 | C3 | H3 | 107.6° | 109.5° |
| C3 | O3 | HO3 | 109.2° | 106.9° |
| C5 | C4 | O4 | 108.0° | 109.6° |
| C5 | C4 | H4 | 108.0° | 109.5° |
| C4 | C5 | C6 | 114.2° | 109.4° |
| C4 | C5 | O5 | 110.4° | 109.8° |
| C4 | C5 | H5 | 110.1° | 109.4° |
| O4 | C4 | H4 | 112.9° | 109.5° |
| C4 | O4 | HO4 | 108.3° | 106.9° |
| C6 | C5 | O5 | 107.3° | 109.4° |
| C6 | C5 | H5 | 106.8° | 109.4° |
| C5 | C6 | O6 | 111.5° | 109.5° |
| C5 | C6 | H61 | 110.0° | 109.5° |
| C5 | C6 | H62 | 109.8° | 109.4° |
| O5 | C5 | H5 | 107.7° | 109.4° |
| O6 | C6 | H61 | 108.7° | 109.5° |
| O6 | C6 | H62 | 109.7° | 109.5° |
| C6 | O6 | HO6 | 109.4° | 106.8° |
| H61 | C6 | H62 | 107.0° | 109.4° |
| O1 | C7 | H71 | 111.6° | 109.5° |
| O1 | C7 | H72 | 112.0° | 109.4° |
| O1 | C7 | H73 | 109.7° | 109.5° |
| H71 | C7 | H72 | 108.5° | 109.4° |
| H71 | C7 | H73 | 107.3° | 109.5° |
| H72 | C7 | H73 | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 121.8° | 120.4° |
| C2 | C1 | O1 | H1 | 120.0° | 119.8° |
| C2 | C1 | O5 | H1 | 121.5° | 120.0° |
| C1 | C2 | C3 | O2 | 119.6° | 119.9° |
| C1 | C2 | C3 | H2 | 119.5° | 119.8° |
| C1 | C2 | O2 | H2 | 119.5° | 120.2° |
| C1 | C2 | C3 | C4 | 48.9° | 53.7° |
| C1 | C2 | C3 | O3 | 171.8° | 173.6° |
| C1 | C2 | C3 | H3 | 70.8° | 66.0° |
| C2 | C1 | O5 | C5 | 67.8° | 67.6° |
| C2 | C1 | O1 | C7 | 171.2° | 179.9° |
| C1 | C2 | O2 | HO2 | 174.3° | 60.4° |
| O1 | C1 | O5 | H1 | 116.1° | 119.8° |
| O1 | C1 | C2 | C3 | 179.3° | 178.6° |
| O1 | C1 | C2 | O2 | 59.4° | 58.6° |
| O1 | C1 | C2 | H2 | 60.5° | 61.6° |
| O1 | C1 | O5 | C5 | 169.8° | 172.3° |
| C1 | O1 | C7 | H71 | 59.9° | 180.0° |
| C1 | O1 | C7 | H72 | 62.0° | 60.1° |
| C1 | O1 | C7 | H73 | 178.6° | 59.9° |
| O5 | C1 | C2 | C3 | 59.8° | 61.3° |
| O5 | C1 | C2 | O2 | 179.7° | 178.8° |
| O5 | C1 | C2 | H2 | 60.3° | 58.6° |
| C1 | O5 | C5 | C4 | 61.8° | 67.5° |
| C1 | O5 | C5 | C6 | 173.1° | 172.4° |
| C1 | O5 | C5 | H5 | 58.5° | 52.5° |
| O5 | C1 | O1 | C7 | 67.0° | 59.8° |
| H1 | C1 | C2 | C3 | 61.5° | 58.8° |
| H1 | C1 | C2 | O2 | 58.4° | 61.2° |
| H1 | C1 | C2 | H2 | 178.4° | 178.6° |
| H1 | C1 | O5 | C5 | 53.7° | 52.5° |
| H1 | C1 | O1 | C7 | 51.2° | 60.1° |
| C3 | C2 | O2 | H2 | 121.1° | 120.2° |
| C2 | C3 | C4 | O3 | 123.1° | 120.0° |
| C2 | C3 | C4 | H3 | 119.4° | 119.8° |
| C2 | C3 | O3 | H3 | 117.6° | 120.5° |
| C2 | C3 | C4 | C5 | 45.2° | 53.7° |
| C2 | C3 | C4 | O4 | 164.3° | 173.7° |
| C2 | C3 | C4 | H4 | 73.4° | 66.1° |
| C3 | C2 | O2 | HO2 | 66.4° | 180.0° |
| C2 | C3 | O3 | HO3 | 171.3° | 60.7° |
| O2 | C2 | C3 | C4 | 168.6° | 173.6° |
| O2 | C2 | C3 | O3 | 68.5° | 66.5° |
| O2 | C2 | C3 | H3 | 48.8° | 53.9° |
| H2 | C2 | C3 | C4 | 70.5° | 66.1° |
| H2 | C2 | C3 | O3 | 52.4° | 53.8° |
| H2 | C2 | C3 | H3 | 169.7° | 174.2° |
| H2 | C2 | O2 | HO2 | 54.7° | 59.8° |
| C4 | C3 | O3 | H3 | 118.2° | 120.2° |
| C3 | C4 | C5 | O4 | 119.3° | 120.1° |
| C3 | C4 | C5 | H4 | 118.4° | 119.8° |
| C3 | C4 | O4 | H4 | 119.0° | 120.2° |
| C3 | C4 | C5 | C6 | 171.2° | 178.7° |
| C3 | C4 | C5 | O5 | 50.2° | 61.2° |
| C3 | C4 | C5 | H5 | 68.6° | 58.9° |
| C4 | C3 | O3 | HO3 | 64.5° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.3° |
| O3 | C3 | C4 | C5 | 168.4° | 173.7° |
| O3 | C3 | C4 | O4 | 72.6° | 66.3° |
| O3 | C3 | C4 | H4 | 49.7° | 53.9° |
| H3 | C3 | C4 | C5 | 74.1° | 66.1° |
| H3 | C3 | C4 | O4 | 44.9° | 53.9° |
| H3 | C3 | C4 | H4 | 167.3° | 174.1° |
| H3 | C3 | O3 | HO3 | 53.7° | 59.8° |
| C5 | C4 | O4 | H4 | 119.3° | 120.1° |
| C4 | C5 | C6 | O5 | 122.8° | 120.4° |
| C4 | C5 | C6 | H5 | 122.0° | 119.8° |
| C4 | C5 | O5 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | O6 | 68.1° | 179.7° |
| C4 | C5 | C6 | H61 | 171.2° | 59.6° |
| C4 | C5 | C6 | H62 | 53.7° | 60.3° |
| C5 | C4 | O4 | HO4 | 58.3° | 180.0° |
| O4 | C4 | C5 | C6 | 69.5° | 58.6° |
| O4 | C4 | C5 | O5 | 169.4° | 178.8° |
| O4 | C4 | C5 | H5 | 50.6° | 61.2° |
| H4 | C4 | C5 | C6 | 52.8° | 61.5° |
| H4 | C4 | C5 | O5 | 68.2° | 58.7° |
| H4 | C4 | C5 | H5 | 173.0° | 178.7° |
| H4 | C4 | O4 | HO4 | 61.0° | 59.9° |
| C6 | C5 | O5 | H5 | 114.7° | 119.9° |
| C5 | C6 | O6 | H61 | 121.4° | 120.1° |
| C5 | C6 | O6 | H62 | 121.8° | 120.0° |
| C5 | C6 | H61 | H62 | 119.2° | 119.9° |
| C5 | C6 | O6 | HO6 | 52.0° | 180.0° |
| O5 | C5 | C6 | O6 | 169.1° | 60.0° |
| O5 | C5 | C6 | H61 | 48.4° | 180.0° |
| O5 | C5 | C6 | H62 | 69.1° | 60.1° |
| H5 | C5 | C6 | O6 | 53.9° | 59.8° |
| H5 | C5 | C6 | H61 | 66.9° | 60.2° |
| H5 | C5 | C6 | H62 | 175.7° | 179.9° |
| O6 | C6 | H61 | H62 | 118.4° | 120.0° |
| H61 | C6 | O6 | HO6 | 69.5° | 59.9° |
| H62 | C6 | O6 | HO6 | 173.8° | 60.0° |
| O1 | C7 | H71 | H72 | 123.9° | 119.9° |
| O1 | C7 | H71 | H73 | 120.2° | 120.1° |
| O1 | C7 | H72 | H73 | 120.6° | 120.0° |
| H71 | C7 | H72 | H73 | 115.8° | 120.0° |
