PDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 107.7° | 109.5° |
| O1 | C1 | H11 | 110.0° | 109.5° |
| O1 | C1 | H12 | 110.0° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C2 | C1 | H11 | 110.0° | 109.5° |
| C2 | C1 | H12 | 110.1° | 109.5° |
| C1 | C2 | C3 | 106.7° | 109.4° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C1 | C2 | H22 | 110.4° | 109.5° |
| H11 | C1 | H12 | 108.9° | 109.5° |
| C3 | C2 | H21 | 110.4° | 109.5° |
| C3 | C2 | H22 | 110.4° | 109.5° |
| C2 | C3 | O3 | 109.4° | 109.5° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.5° | 109.5° |
| H21 | C2 | H22 | 108.5° | 109.5° |
| O3 | C3 | H31 | 109.5° | 109.5° |
| O3 | C3 | H32 | 109.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| H31 | C3 | H32 | 109.5° | 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 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.7° | 120.0° |
| O1 | C1 | C2 | C3 | 25.0° | 180.0° |
| O1 | C1 | C2 | H21 | 145.0° | 60.0° |
| O1 | C1 | C2 | H22 | 94.9° | 60.0° |
| C2 | C1 | H11 | H12 | 120.7° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H21 | 120.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 121.2° | 120.0° |
| C1 | C2 | C3 | O3 | 81.1° | 180.0° |
| C1 | C2 | C3 | H31 | 158.9° | 60.0° |
| C1 | C2 | C3 | H32 | 38.9° | 60.0° |
| H11 | C1 | O1 | HO1 | 60.0° | 60.0° |
| H11 | C1 | C2 | C3 | 94.9° | 60.0° |
| H11 | C1 | C2 | H21 | 25.0° | 180.0° |
| H11 | C1 | C2 | H22 | 145.1° | 60.0° |
| H12 | C1 | O1 | HO1 | 60.0° | 60.0° |
| H12 | C1 | C2 | C3 | 145.0° | 60.0° |
| H12 | C1 | C2 | H21 | 95.0° | 60.0° |
| H12 | C1 | C2 | H22 | 25.0° | 180.0° |
| C3 | C2 | H21 | H22 | 121.1° | 120.0° |
| C2 | C3 | O3 | H31 | 120.0° | 120.0° |
| C2 | C3 | O3 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 120.0° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| H21 | C2 | C3 | O3 | 38.9° | 60.0° |
| H21 | C2 | C3 | H31 | 81.1° | 180.0° |
| H21 | C2 | C3 | H32 | 158.9° | 60.0° |
| H22 | C2 | C3 | O3 | 158.9° | 60.0° |
| H22 | C2 | C3 | H31 | 38.9° | 60.0° |
| H22 | C2 | C3 | H32 | 81.1° | 180.0° |
| O3 | C3 | H31 | H32 | 120.0° | 120.0° |
| H31 | C3 | O3 | HO3 | 60.0° | 60.0° |
| H32 | C3 | O3 | HO3 | 60.0° | 60.0° |
