XSP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2P | P | doub | 1.48Å | 1.53Å | |
| O4P | P | sing | 1.61Å | 1.53Å | |
| P | O1P | sing | 1.61Å | 1.61Å | |
| P | O3P | sing | 1.61Å | 1.50Å | |
| O1P | C2 | sing | 1.43Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | O3 | doub | 1.21Å | 1.41Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| O1 | C1 | doub | 1.21Å | 1.28Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| O3P | H6 | sing | 0.97Å | 0.95Å | |
| O4P | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2P | P | O4P | 112.5° | 109.4° |
| O2P | P | O1P | 104.3° | 109.5° |
| O2P | P | O3P | 110.7° | 109.5° |
| O4P | P | O1P | 109.6° | 109.5° |
| O4P | P | O3P | 112.0° | 109.5° |
| P | O4P | H7 | 109.5° | 114.0° |
| O1P | P | O3P | 107.3° | 109.5° |
| P | O1P | C2 | 112.8° | 123.0° |
| P | O3P | H6 | 109.5° | 114.0° |
| O1P | C2 | C3 | 111.5° | 109.5° |
| O1P | C2 | C1 | 119.8° | 109.4° |
| O1P | C2 | H1 | 100.5° | 109.5° |
| C2 | C3 | O3 | 121.7° | 120.0° |
| C3 | C2 | C1 | 118.9° | 109.5° |
| C3 | C2 | H1 | 100.4° | 109.5° |
| C2 | C3 | H2 | 119.1° | 120.0° |
| O3 | C3 | H2 | 119.1° | 120.0° |
| C2 | C1 | O1 | 117.4° | 120.0° |
| C2 | C1 | O2 | 121.6° | 120.0° |
| C1 | C2 | H1 | 100.4° | 109.4° |
| O1 | C1 | O2 | 120.7° | 120.0° |
| C1 | O2 | H4 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2P | P | O4P | O1P | 115.6° | 120.0° |
| O2P | P | O4P | O3P | 125.4° | 120.0° |
| O2P | P | O1P | O3P | 117.5° | 120.0° |
| O2P | P | O1P | C2 | 174.7° | 55.0° |
| O2P | P | O3P | H6 | 0.0° | 180.0° |
| O2P | P | O4P | H7 | 0.0° | 60.1° |
| O4P | P | O1P | O3P | 121.9° | 120.0° |
| O4P | P | O1P | C2 | 64.7° | 175.0° |
| O4P | P | O3P | H6 | 126.4° | 60.0° |
| P | O1P | C2 | C3 | 114.6° | 120.0° |
| P | O1P | C2 | C1 | 99.7° | 120.0° |
| P | O1P | C2 | H1 | 8.8° | 0.0° |
| O1P | P | O3P | H6 | 113.2° | 60.0° |
| O1P | P | O4P | H7 | 115.6° | 179.9° |
| O3P | P | O1P | C2 | 57.2° | 65.0° |
| O3P | P | O4P | H7 | 125.4° | 59.9° |
| O1P | C2 | C3 | C1 | 146.0° | 120.0° |
| O1P | C2 | C3 | H1 | 105.8° | 120.1° |
| O1P | C2 | C3 | O3 | 83.3° | 0.1° |
| O1P | C2 | C1 | H1 | 108.6° | 120.0° |
| O1P | C2 | C1 | O1 | 20.6° | 5.3° |
| O1P | C2 | C1 | O2 | 165.8° | 175.1° |
| O1P | C2 | C3 | H2 | 96.7° | 180.0° |
| C2 | C3 | O3 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 108.2° | 120.0° |
| C3 | C2 | C1 | O1 | 163.8° | 114.7° |
| C3 | C2 | C1 | O2 | 22.6° | 65.0° |
| O3 | C3 | C2 | C1 | 62.8° | 120.1° |
| O3 | C3 | C2 | H1 | 170.9° | 120.0° |
| C2 | C1 | O1 | O2 | 173.7° | 179.6° |
| C1 | C2 | C3 | H2 | 117.2° | 60.0° |
| C2 | C1 | O2 | H4 | 173.4° | 180.0° |
| O1 | C1 | C2 | H1 | 88.1° | 125.3° |
| O1 | C1 | O2 | H4 | 0.0° | 0.3° |
| O2 | C1 | C2 | H1 | 85.6° | 55.1° |
| H1 | C2 | C3 | H2 | 9.1° | 59.9° |
