ISP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.58Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.45Å | |
| C2 | O1P | sing | 1.43Å | 1.34Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H33 | sing | 1.09Å | 1.11Å | |
| P | O1P | sing | 1.61Å | 1.52Å | |
| P | O2P | sing | 1.61Å | 1.55Å | |
| P | O3P | sing | 1.61Å | 1.43Å | |
| P | O4P | doub | 1.48Å | 1.55Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 110.8° | 109.5° |
| C2 | C1 | H12 | 111.7° | 109.5° |
| C2 | C1 | H13 | 111.6° | 109.5° |
| C1 | C2 | C3 | 110.9° | 109.4° |
| C1 | C2 | O1P | 107.3° | 109.5° |
| C1 | C2 | H2 | 110.7° | 109.5° |
| H11 | C1 | H12 | 111.7° | 109.4° |
| H11 | C1 | H13 | 111.8° | 109.5° |
| H12 | C1 | H13 | 98.7° | 109.5° |
| C3 | C2 | O1P | 111.4° | 109.5° |
| C3 | C2 | H2 | 106.5° | 109.4° |
| C2 | C3 | H31 | 110.9° | 109.5° |
| C2 | C3 | H32 | 111.7° | 109.5° |
| C2 | C3 | H33 | 111.7° | 109.5° |
| O1P | C2 | H2 | 110.1° | 109.5° |
| C2 | O1P | P | 136.2° | 106.9° |
| H31 | C3 | H32 | 111.6° | 109.5° |
| H31 | C3 | H33 | 111.7° | 109.5° |
| H32 | C3 | H33 | 98.7° | 109.5° |
| O1P | P | O2P | 105.8° | 109.5° |
| O1P | P | O3P | 109.6° | 109.5° |
| O1P | P | O4P | 108.5° | 109.5° |
| O2P | P | O3P | 112.5° | 109.5° |
| O2P | P | O4P | 108.1° | 109.5° |
| P | O2P | HOP2 | 105.8° | 106.8° |
| O3P | P | O4P | 112.1° | 109.4° |
| P | O3P | HOP3 | 109.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H13 | 125.2° | 120.0° |
| C2 | C1 | H12 | H13 | 117.6° | 120.0° |
| C1 | C2 | C3 | O1P | 119.4° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 120.0° |
| C1 | C2 | O1P | H2 | 120.6° | 120.0° |
| C1 | C2 | C3 | H31 | 180.0° | 60.0° |
| C1 | C2 | C3 | H32 | 54.8° | 180.0° |
| C1 | C2 | C3 | H33 | 54.8° | 60.0° |
| C1 | C2 | O1P | P | 112.5° | 120.0° |
| H11 | C1 | H12 | H13 | 117.7° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | O1P | 58.2° | 60.1° |
| H11 | C1 | C2 | H2 | 62.0° | 179.9° |
| H12 | C1 | C2 | C3 | 54.8° | 60.0° |
| H12 | C1 | C2 | O1P | 176.6° | 180.0° |
| H12 | C1 | C2 | H2 | 63.2° | 60.0° |
| H13 | C1 | C2 | C3 | 54.7° | 180.0° |
| H13 | C1 | C2 | O1P | 67.1° | 60.0° |
| H13 | C1 | C2 | H2 | 172.7° | 60.0° |
| C3 | C2 | O1P | H2 | 117.9° | 120.0° |
| C2 | C3 | H31 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H33 | 125.2° | 120.0° |
| C2 | C3 | H32 | H33 | 117.6° | 120.0° |
| C3 | C2 | O1P | P | 126.0° | 120.0° |
| O1P | C2 | C3 | H31 | 60.6° | 60.0° |
| O1P | C2 | C3 | H32 | 64.6° | 60.0° |
| O1P | C2 | C3 | H33 | 174.2° | 180.0° |
| C2 | O1P | P | O2P | 177.1° | 180.0° |
| C2 | O1P | P | O3P | 55.6° | 60.0° |
| C2 | O1P | P | O4P | 67.1° | 59.9° |
| H2 | C2 | C3 | H31 | 59.5° | 180.0° |
| H2 | C2 | C3 | H32 | 175.3° | 60.0° |
| H2 | C2 | C3 | H33 | 65.7° | 60.0° |
| H2 | C2 | O1P | P | 8.1° | 0.0° |
| H31 | C3 | H32 | H33 | 117.6° | 120.0° |
| O1P | P | O2P | O3P | 119.6° | 120.0° |
| O1P | P | O2P | O4P | 116.1° | 120.0° |
| O1P | P | O3P | O4P | 120.5° | 120.0° |
| O1P | P | O2P | HOP2 | 179.9° | 179.9° |
| O1P | P | O3P | HOP3 | 180.0° | 60.1° |
| O2P | P | O3P | O4P | 122.1° | 120.0° |
| O2P | P | O3P | HOP3 | 62.6° | 60.0° |
| O3P | P | O2P | HOP2 | 60.4° | 60.0° |
| O4P | P | O2P | HOP2 | 64.0° | 59.9° |
| O4P | P | O3P | HOP3 | 59.5° | 180.0° |
