3DO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| 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 | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C3 | 108.1° | 109.5° |
| O2 | C2 | C1 | 112.7° | 109.5° |
| O2 | C2 | H2 | 107.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 119.8° | 109.0° |
| C3 | C2 | C1 | 115.1° | 109.2° |
| C3 | C2 | H2 | 106.5° | 109.6° |
| C2 | C3 | H3 | 106.8° | 109.6° |
| C2 | C3 | H3A | 106.8° | 109.5° |
| C3 | C4 | O4 | 105.9° | 109.5° |
| C3 | C4 | C5 | 113.6° | 109.2° |
| C4 | C3 | H3 | 106.8° | 109.5° |
| C4 | C3 | H3A | 106.8° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.6° |
| C2 | C1 | O1 | 108.6° | 109.5° |
| C2 | C1 | O5 | 109.4° | 109.4° |
| C1 | C2 | H2 | 106.4° | 109.5° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| O4 | C4 | C5 | 108.8° | 109.5° |
| O4 | C4 | H4 | 110.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C5 | O5 | 111.2° | 109.4° |
| C4 | C5 | C6 | 108.5° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| O1 | C1 | O5 | 108.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C1 | H1 | 110.6° | 109.5° |
| C1 | O5 | C5 | 111.0° | 114.1° |
| O5 | C1 | H1 | 110.6° | 109.5° |
| O5 | C5 | C6 | 110.4° | 109.5° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| C5 | C6 | O6 | 106.2° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C6 | H61 | 110.3° | 109.4° |
| C5 | C6 | H62 | 110.3° | 109.5° |
| O6 | C6 | H61 | 110.3° | 109.5° |
| O6 | C6 | H62 | 110.3° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H3 | C3 | H3A | 109.5° | 109.7° |
| H61 | C6 | H62 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C3 | C1 | 126.9° | 119.9° |
| O2 | C2 | C3 | H2 | 115.4° | 120.2° |
| O2 | C2 | C3 | C4 | 115.7° | 176.9° |
| O2 | C2 | C1 | H2 | 117.7° | 120.1° |
| O2 | C2 | C1 | O1 | 91.7° | 62.4° |
| O2 | C2 | C1 | O5 | 150.1° | 177.6° |
| O2 | C2 | C3 | H3 | 5.7° | 57.1° |
| O2 | C2 | C3 | H3A | 122.8° | 63.2° |
| O2 | C2 | C1 | H1 | 28.9° | 57.6° |
| C2 | C3 | C4 | H3 | 121.5° | 119.9° |
| C2 | C3 | C4 | H3A | 121.5° | 119.8° |
| C3 | C2 | C1 | H2 | 117.7° | 120.0° |
| C2 | C3 | C4 | O4 | 109.2° | 176.9° |
| C2 | C3 | C4 | C5 | 10.2° | 57.0° |
| C3 | C2 | C1 | O1 | 143.7° | 177.6° |
| C3 | C2 | C1 | O5 | 25.5° | 57.6° |
| C2 | C3 | H3 | H3A | 115.3° | 120.2° |
| C2 | C3 | C4 | H4 | 132.0° | 62.9° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| C3 | C2 | C1 | H1 | 95.7° | 62.3° |
| C4 | C3 | C2 | C1 | 11.2° | 57.0° |
| C3 | C4 | O4 | C5 | 122.5° | 119.7° |
| C3 | C4 | O4 | H4 | 117.9° | 120.2° |
| C3 | C4 | C5 | H4 | 121.9° | 120.0° |
| C3 | C4 | C5 | O5 | 27.7° | 57.6° |
| C3 | C4 | C5 | C6 | 149.3° | 177.6° |
| C4 | C3 | C2 | H2 | 128.9° | 62.9° |
| C4 | C3 | H3 | H3A | 115.3° | 120.2° |
| C3 | C4 | C5 | H5 | 93.0° | 62.3° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C2 | C1 | O1 | O5 | 118.8° | 119.9° |
| C2 | C1 | O1 | H1 | 119.8° | 120.0° |
| C2 | C1 | O5 | H1 | 120.4° | 120.0° |
| C2 | C1 | O5 | C5 | 67.4° | 61.2° |
| C1 | C2 | C3 | H3 | 132.7° | 62.8° |
| C1 | C2 | C3 | H3A | 110.2° | 176.8° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | O2 | HO2 | 51.7° | 60.0° |
| O4 | C4 | C5 | H4 | 120.4° | 120.1° |
| O4 | C4 | C5 | O5 | 145.4° | 177.5° |
| O4 | C4 | C5 | C6 | 93.0° | 62.5° |
| O4 | C4 | C3 | H3 | 12.3° | 57.0° |
| O4 | C4 | C3 | H3A | 129.4° | 63.3° |
| O4 | C4 | C5 | H5 | 24.7° | 57.6° |
| C4 | C5 | O5 | C1 | 69.6° | 61.2° |
| C4 | C5 | O5 | C6 | 120.5° | 120.0° |
| C4 | C5 | O5 | H5 | 119.9° | 120.0° |
| C4 | C5 | C6 | H5 | 117.6° | 120.1° |
| C4 | C5 | C6 | O6 | 62.1° | 175.0° |
| C5 | C4 | C3 | H3 | 131.7° | 62.9° |
| C5 | C4 | C3 | H3A | 111.2° | 176.8° |
| C4 | C5 | C6 | H61 | 57.4° | 55.0° |
| C4 | C5 | C6 | H62 | 178.4° | 64.9° |
| C5 | C4 | O4 | HO4 | 57.5° | 179.7° |
| O1 | C1 | O5 | H1 | 121.4° | 120.0° |
| O1 | C1 | O5 | C5 | 174.3° | 178.8° |
| O1 | C1 | C2 | H2 | 26.0° | 57.7° |
| C1 | O5 | C5 | C6 | 169.9° | 178.9° |
| O5 | C1 | C2 | H2 | 92.2° | 62.3° |
| C1 | O5 | C5 | H5 | 50.2° | 58.8° |
| O5 | C1 | O1 | HO1 | 61.2° | 60.0° |
| O5 | C5 | C6 | H5 | 120.3° | 120.0° |
| O5 | C5 | C6 | O6 | 175.8° | 65.1° |
| O5 | C5 | C4 | H4 | 94.2° | 62.3° |
| O5 | C5 | C6 | H61 | 64.7° | 175.0° |
| O5 | C5 | C6 | H62 | 56.3° | 55.0° |
| C5 | O5 | C1 | H1 | 53.0° | 58.8° |
| C5 | C6 | O6 | H61 | 119.5° | 120.0° |
| C5 | C6 | O6 | H62 | 119.5° | 120.0° |
| C6 | C5 | C4 | H4 | 27.4° | 57.6° |
| C5 | C6 | H61 | H62 | 121.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 55.5° | 54.9° |
| O6 | C6 | H61 | H62 | 121.5° | 120.0° |
| H2 | C2 | C3 | H3 | 109.7° | 177.3° |
| H2 | C2 | C3 | H3A | 7.4° | 56.9° |
| H2 | C2 | O2 | HO2 | 65.3° | 60.1° |
| H2 | C2 | C1 | H1 | 146.6° | 177.7° |
| H3 | C3 | C4 | H4 | 106.5° | 177.2° |
| H3A | C3 | C4 | H4 | 10.6° | 56.9° |
| H4 | C4 | C5 | H5 | 145.2° | 177.7° |
| H4 | C4 | O4 | HO4 | 62.1° | 60.2° |
| H5 | C5 | C6 | H61 | 175.0° | 65.0° |
| H5 | C5 | C6 | H62 | 64.0° | 175.0° |
| H61 | C6 | O6 | HO6 | 60.5° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.5° | 60.0° |
| HO1 | O1 | C1 | H1 | 60.2° | 60.0° |
