PXO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | N1 | doub | 1.28Å | 1.28Å | |
| N1 | O1 | sing | 1.42Å | 1.41Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 109.8° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.4° | 109.4° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H2A | 109.3° | 109.4° |
| C2 | C1 | N1 | 124.6° | 120.0° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H2A | 109.3° | 109.5° |
| C2 | C1 | H1 | 117.7° | 119.9° |
| C1 | N1 | O1 | 119.9° | 120.0° |
| N1 | C1 | H1 | 117.7° | 120.0° |
| N1 | O1 | HO1 | 109.5° | 114.0° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| H3 | C3 | H3B | 109.5° | 109.4° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 119.8° | 120.0° |
| C3 | C2 | C1 | N1 | 176.1° | 125.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 119.9° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | H2 | H2A | 119.8° | 119.9° |
| C3 | C2 | C1 | H1 | 3.9° | 55.0° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | O1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 45.3° | 60.0° |
| C1 | C2 | C3 | H3A | 165.3° | 180.0° |
| C1 | C2 | C3 | H3B | 74.7° | 59.9° |
| C1 | C2 | H2 | H2A | 119.9° | 120.0° |
| N1 | C1 | C2 | H2 | 56.1° | 5.0° |
| N1 | C1 | C2 | H2A | 64.1° | 115.0° |
| C1 | N1 | O1 | HO1 | 43.7° | 180.0° |
| O1 | N1 | C1 | H1 | 179.9° | 180.0° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H3 | C3 | C2 | H2 | 165.3° | 180.0° |
| H3 | C3 | C2 | H2A | 74.6° | 60.1° |
| H3A | C3 | C2 | H2 | 74.7° | 60.0° |
| H3A | C3 | C2 | H2A | 45.4° | 60.0° |
| H3B | C3 | C2 | H2 | 45.3° | 60.0° |
| H3B | C3 | C2 | H2A | 165.4° | 180.0° |
| H2 | C2 | C1 | H1 | 123.9° | 175.0° |
| H2A | C2 | C1 | H1 | 115.9° | 65.0° |
