TAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.42Å | |
| 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 | 109.9° | 109.5° |
| O1 | C1 | H11 | 109.3° | 109.5° |
| O1 | C1 | H12 | 109.2° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | O2 | 120.9° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C2 | C1 | H11 | 109.3° | 109.5° |
| C2 | C1 | H12 | 109.2° | 109.5° |
| O2 | C2 | C3 | 120.1° | 120.0° |
| C2 | C3 | O3 | 109.4° | 109.5° |
| C2 | C3 | C4 | 111.8° | 109.4° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| O3 | C3 | C4 | 110.1° | 109.5° |
| O3 | C3 | H3 | 109.9° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 109.0° | 109.5° |
| C3 | C4 | C5 | 112.8° | 109.5° |
| C4 | C3 | H3 | 107.4° | 109.4° |
| C3 | C4 | H4 | 107.3° | 109.4° |
| O4 | C4 | C5 | 108.8° | 109.5° |
| O4 | C4 | H4 | 111.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 110.3° | 109.4° |
| C4 | C5 | C6 | 111.5° | 109.5° |
| C5 | C4 | H4 | 107.5° | 109.5° |
| C4 | C5 | H5 | 107.7° | 109.5° |
| O5 | C5 | C6 | 109.7° | 109.5° |
| O5 | C5 | H5 | 109.5° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C5 | C6 | O6 | 108.8° | 109.4° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C5 | C6 | H61 | 109.7° | 109.5° |
| C5 | C6 | H62 | 109.8° | 109.4° |
| O6 | C6 | H61 | 109.7° | 109.5° |
| O6 | C6 | H62 | 109.8° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H11 | C1 | H12 | 109.8° | 109.5° |
| H61 | C6 | H62 | 108.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H11 | 120.0° | 120.0° |
| O1 | C1 | C2 | H12 | 119.8° | 120.0° |
| O1 | C1 | C2 | O2 | 26.7° | 0.0° |
| O1 | C1 | C2 | C3 | 157.1° | 180.0° |
| O1 | C1 | H11 | H12 | 119.8° | 120.0° |
| C1 | C2 | O2 | C3 | 176.2° | 180.0° |
| C1 | C2 | C3 | O3 | 108.2° | 165.0° |
| C1 | C2 | C3 | C4 | 14.1° | 75.0° |
| C2 | C1 | H11 | H12 | 119.8° | 120.0° |
| C2 | C1 | O1 | HO1 | 20.7° | 180.0° |
| C1 | C2 | C3 | H3 | 132.1° | 45.0° |
| O2 | C2 | C3 | O3 | 68.1° | 15.0° |
| O2 | C2 | C3 | C4 | 169.7° | 105.0° |
| O2 | C2 | C1 | H11 | 93.3° | 120.0° |
| O2 | C2 | C1 | H12 | 146.5° | 120.0° |
| O2 | C2 | C3 | H3 | 51.6° | 135.0° |
| C2 | C3 | O3 | C4 | 123.3° | 120.0° |
| C2 | C3 | O3 | H3 | 118.6° | 120.0° |
| C2 | C3 | C4 | H3 | 118.5° | 120.0° |
| C2 | C3 | C4 | O4 | 59.1° | 60.0° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C2 | C1 | H11 | 82.9° | 60.0° |
| C3 | C2 | C1 | H12 | 37.3° | 60.0° |
| C2 | C3 | O3 | HO3 | 88.8° | 59.9° |
| C2 | C3 | C4 | H4 | 61.6° | 60.0° |
| O3 | C3 | C4 | H3 | 119.7° | 120.0° |
| O3 | C3 | C4 | O4 | 179.0° | 180.0° |
| O3 | C3 | C4 | C5 | 58.0° | 60.0° |
| O3 | C3 | C4 | H4 | 60.2° | 60.0° |
| C3 | C4 | O4 | C5 | 123.4° | 120.0° |
| C3 | C4 | O4 | H4 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 118.1° | 119.9° |
| C3 | C4 | C5 | O5 | 179.7° | 55.1° |
| C3 | C4 | C5 | C6 | 58.2° | 175.1° |
| C4 | C3 | O3 | HO3 | 147.9° | 60.0° |
| C3 | C4 | O4 | HO4 | 149.0° | 60.1° |
| C3 | C4 | C5 | H5 | 60.3° | 65.0° |
| O4 | C4 | C5 | H4 | 120.8° | 120.0° |
| O4 | C4 | C5 | O5 | 58.6° | 65.0° |
| O4 | C4 | C5 | C6 | 179.3° | 55.0° |
| O4 | C4 | C3 | H3 | 59.3° | 60.0° |
| O4 | C4 | C5 | H5 | 60.8° | 175.0° |
| C4 | C5 | O5 | C6 | 123.2° | 120.0° |
| C4 | C5 | O5 | H5 | 118.3° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 120.0° |
| C4 | C5 | C6 | O6 | 103.0° | 175.0° |
| C5 | C4 | C3 | H3 | 61.6° | 60.0° |
| C5 | C4 | O4 | HO4 | 87.6° | 60.0° |
| C4 | C5 | O5 | HO5 | 6.0° | 60.0° |
| C4 | C5 | C6 | H61 | 17.1° | 55.0° |
| C4 | C5 | C6 | H62 | 136.8° | 65.0° |
| O5 | C5 | C6 | H5 | 119.4° | 120.1° |
| O5 | C5 | C6 | O6 | 134.6° | 65.0° |
| O5 | C5 | C4 | H4 | 62.2° | 175.0° |
| O5 | C5 | C6 | H61 | 105.4° | 175.0° |
| O5 | C5 | C6 | H62 | 14.3° | 55.0° |
| C5 | C6 | O6 | H61 | 120.0° | 120.0° |
| C5 | C6 | O6 | H62 | 120.3° | 119.9° |
| C6 | C5 | C4 | H4 | 59.9° | 65.0° |
| C6 | C5 | O5 | HO5 | 129.2° | 60.0° |
| C5 | C6 | H61 | H62 | 120.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 109.5° | 180.0° |
| O6 | C6 | C5 | H5 | 15.2° | 55.1° |
| O6 | C6 | H61 | H62 | 120.3° | 120.1° |
| H11 | C1 | O1 | HO1 | 99.3° | 60.0° |
| H12 | C1 | O1 | HO1 | 140.5° | 60.0° |
| H3 | C3 | O3 | HO3 | 29.7° | 180.0° |
| H3 | C3 | C4 | H4 | 179.9° | 180.0° |
| H4 | C4 | O4 | HO4 | 30.7° | 180.0° |
| H4 | C4 | C5 | H5 | 178.4° | 55.0° |
| H5 | C5 | O5 | HO5 | 112.3° | 180.0° |
| H5 | C5 | C6 | H61 | 135.3° | 64.9° |
| H5 | C5 | C6 | H62 | 105.0° | 175.0° |
| H61 | C6 | O6 | HO6 | 130.5° | 60.0° |
| H62 | C6 | O6 | HO6 | 10.8° | 60.1° |
