PPR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.29Å | |
| C1 | O2' | sing | 1.35Å | 1.22Å | |
| C1 | C2 | sing | 1.49Å | 1.53Å | |
| O2' | H2'O | sing | 0.97Å | 0.95Å | |
| C2 | C3 | sing | 1.51Å | 1.36Å | |
| C2 | O2 | doub | 1.21Å | 1.32Å | |
| C3 | P | sing | 1.82Å | 1.96Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| P | O1P | doub | 1.48Å | 1.56Å | |
| P | O2P | sing | 1.61Å | 1.45Å | |
| P | O3P | sing | 1.61Å | 1.47Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2' | 121.9° | 119.9° |
| O1 | C1 | C2 | 115.4° | 120.0° |
| O2' | C1 | C2 | 122.7° | 120.1° |
| C1 | O2' | H2'O | 121.9° | 120.0° |
| C1 | C2 | C3 | 130.3° | 120.0° |
| C1 | C2 | O2 | 113.7° | 119.9° |
| C3 | C2 | O2 | 116.0° | 120.1° |
| C2 | C3 | P | 103.4° | 109.5° |
| C2 | C3 | H31 | 114.5° | 109.6° |
| C2 | C3 | H32 | 114.5° | 109.5° |
| P | C3 | H31 | 114.5° | 109.5° |
| P | C3 | H32 | 114.5° | 109.4° |
| C3 | P | O1P | 106.6° | 109.4° |
| C3 | P | O2P | 104.3° | 109.5° |
| C3 | P | O3P | 107.9° | 109.5° |
| H31 | C3 | H32 | 96.0° | 109.5° |
| O1P | P | O2P | 113.6° | 109.4° |
| O1P | P | O3P | 108.4° | 109.5° |
| O2P | P | O3P | 115.5° | 109.5° |
| P | O2P | H2P | 104.3° | 106.8° |
| P | O3P | H3P | 107.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2' | C2 | 179.6° | 179.9° |
| O1 | C1 | O2' | H2'O | 180.0° | 0.0° |
| O1 | C1 | C2 | C3 | 2.8° | 0.1° |
| O1 | C1 | C2 | O2 | 178.6° | 180.0° |
| O2' | C1 | C2 | C3 | 176.8° | 180.0° |
| O2' | C1 | C2 | O2 | 1.8° | 0.0° |
| C2 | C1 | O2' | H2'O | 0.5° | 180.0° |
| C1 | C2 | C3 | O2 | 178.6° | 179.9° |
| C1 | C2 | C3 | P | 102.6° | 180.0° |
| C1 | C2 | C3 | H31 | 132.1° | 60.0° |
| C1 | C2 | C3 | H32 | 22.6° | 60.1° |
| C2 | C3 | P | H31 | 125.3° | 120.1° |
| C2 | C3 | P | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 120.4° | 120.1° |
| C2 | C3 | P | O1P | 152.8° | 60.1° |
| C2 | C3 | P | O2P | 32.3° | 180.0° |
| C2 | C3 | P | O3P | 91.0° | 59.9° |
| O2 | C2 | C3 | P | 75.9° | 0.0° |
| O2 | C2 | C3 | H31 | 49.3° | 120.0° |
| O2 | C2 | C3 | H32 | 158.8° | 119.9° |
| P | C3 | H31 | H32 | 120.4° | 119.9° |
| C3 | P | O1P | O2P | 114.3° | 120.0° |
| C3 | P | O1P | O3P | 116.0° | 120.0° |
| C3 | P | O2P | O3P | 118.2° | 120.0° |
| C3 | P | O2P | H2P | 180.0° | 180.0° |
| C3 | P | O3P | H3P | 180.0° | 60.1° |
| H31 | C3 | P | O1P | 82.0° | 60.0° |
| H31 | C3 | P | O2P | 157.6° | 59.9° |
| H31 | C3 | P | O3P | 34.3° | 180.0° |
| H32 | C3 | P | O1P | 27.5° | 180.0° |
| H32 | C3 | P | O2P | 92.9° | 60.0° |
| H32 | C3 | P | O3P | 143.8° | 60.0° |
| O1P | P | O2P | O3P | 126.1° | 120.0° |
| O1P | P | O2P | H2P | 64.4° | 60.1° |
| O1P | P | O3P | H3P | 64.9° | 179.9° |
| O2P | P | O3P | H3P | 63.8° | 60.0° |
| O3P | P | O2P | H2P | 61.7° | 59.9° |
