DO4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | doub | 1.21Å | 1.21Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C2 | O5 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.49Å | 1.46Å | |
| C1 | O1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.35Å | 1.26Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | C4 | 119.3° | 120.1° |
| O3 | C5 | H5 | 120.4° | 120.0° |
| C4 | C5 | H5 | 120.4° | 119.9° |
| C5 | C4 | C3 | 109.5° | 109.5° |
| C5 | C4 | H41 | 109.4° | 109.5° |
| C5 | C4 | H42 | 109.4° | 109.4° |
| C3 | C4 | H41 | 109.4° | 109.5° |
| C3 | C4 | H42 | 109.4° | 109.5° |
| C4 | C3 | C2 | 109.2° | 109.5° |
| C4 | C3 | H31 | 109.6° | 109.5° |
| C4 | C3 | H32 | 109.6° | 109.5° |
| H41 | C4 | H42 | 109.6° | 109.4° |
| C2 | C3 | H31 | 109.6° | 109.4° |
| C2 | C3 | H32 | 109.6° | 109.5° |
| C3 | C2 | O5 | 120.8° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| H31 | C3 | H32 | 109.2° | 109.5° |
| O5 | C2 | C1 | 118.2° | 120.0° |
| C2 | C1 | O1 | 120.4° | 120.0° |
| C2 | C1 | O2 | 117.1° | 120.0° |
| O1 | C1 | O2 | 122.5° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | C4 | H5 | 180.0° | 179.7° |
| O3 | C5 | C4 | C3 | 91.6° | 125.0° |
| O3 | C5 | C4 | H41 | 148.4° | 115.0° |
| O3 | C5 | C4 | H42 | 28.3° | 4.9° |
| C5 | C4 | C3 | H41 | 120.0° | 120.1° |
| C5 | C4 | C3 | H42 | 120.0° | 120.0° |
| C5 | C4 | H41 | H42 | 120.0° | 119.9° |
| C5 | C4 | C3 | C2 | 179.4° | 180.0° |
| C5 | C4 | C3 | H31 | 59.4° | 60.0° |
| C5 | C4 | C3 | H32 | 60.5° | 60.1° |
| H5 | C5 | C4 | C3 | 88.4° | 54.7° |
| H5 | C5 | C4 | H41 | 31.6° | 65.3° |
| H5 | C5 | C4 | H42 | 151.7° | 174.8° |
| C3 | C4 | H41 | H42 | 120.0° | 120.0° |
| C4 | C3 | C2 | H31 | 120.0° | 120.0° |
| C4 | C3 | C2 | H32 | 120.1° | 120.0° |
| C4 | C3 | H31 | H32 | 120.1° | 120.0° |
| C4 | C3 | C2 | O5 | 3.9° | 0.0° |
| C4 | C3 | C2 | C1 | 176.1° | 180.0° |
| H41 | C4 | C3 | C2 | 60.7° | 60.0° |
| H41 | C4 | C3 | H31 | 179.3° | 179.9° |
| H41 | C4 | C3 | H32 | 59.4° | 60.0° |
| H42 | C4 | C3 | C2 | 59.4° | 60.0° |
| H42 | C4 | C3 | H31 | 60.6° | 60.0° |
| H42 | C4 | C3 | H32 | 179.5° | 180.0° |
| C2 | C3 | H31 | H32 | 120.1° | 120.0° |
| C3 | C2 | O5 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 0.6° | 0.0° |
| C3 | C2 | C1 | O2 | 180.0° | 180.0° |
| H31 | C3 | C2 | O5 | 123.9° | 120.0° |
| H31 | C3 | C2 | C1 | 56.1° | 60.0° |
| H32 | C3 | C2 | O5 | 116.2° | 120.0° |
| H32 | C3 | C2 | C1 | 63.8° | 60.0° |
| O5 | C2 | C1 | O1 | 179.4° | 180.0° |
| O5 | C2 | C1 | O2 | 0.0° | 0.0° |
| C2 | C1 | O1 | O2 | 179.4° | 180.0° |
| C2 | C1 | O2 | HO2 | 179.4° | 180.0° |
| O1 | C1 | O2 | HO2 | 0.0° | 0.0° |
