IPI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1 | sing | 1.61Å | 1.51Å | |
| P | O2 | doub | 1.48Å | 1.51Å | |
| P | C5 | sing | 1.82Å | 1.82Å | |
| P | OXT | sing | 1.61Å | 1.75Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | HA | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | P | O2 | 116.7° | 109.5° |
| O1 | P | C5 | 107.7° | 109.5° |
| O1 | P | OXT | 109.0° | 109.5° |
| P | O1 | H1 | 109.5° | 114.0° |
| O2 | P | C5 | 108.0° | 109.5° |
| O2 | P | OXT | 106.4° | 109.5° |
| C5 | P | OXT | 108.7° | 109.4° |
| P | C5 | C4 | 110.4° | 109.4° |
| P | C5 | H51C | 109.2° | 109.5° |
| P | C5 | H52C | 108.9° | 109.5° |
| P | OXT | HXT | 109.5° | 114.0° |
| C5 | C4 | C2 | 111.6° | 109.4° |
| C4 | C5 | H51C | 109.2° | 109.4° |
| C4 | C5 | H52C | 109.0° | 109.5° |
| C5 | C4 | H41C | 108.8° | 109.5° |
| C5 | C4 | H42C | 108.3° | 109.5° |
| C4 | C2 | C3 | 111.5° | 109.5° |
| C4 | C2 | C1 | 110.9° | 109.4° |
| C2 | C4 | H41C | 108.8° | 109.4° |
| C2 | C4 | H42C | 108.3° | 109.4° |
| C4 | C2 | HA | 107.4° | 109.4° |
| C3 | C2 | C1 | 110.5° | 109.5° |
| C3 | C2 | HA | 107.9° | 109.5° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.5° |
| C1 | C2 | HA | 108.5° | 109.4° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| H51C | C5 | H52C | 110.2° | 109.5° |
| H41C | C4 | H42C | 111.1° | 109.6° |
| H31C | C3 | H32C | 109.4° | 109.4° |
| H31C | C3 | H33C | 109.4° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | P | O2 | C5 | 121.5° | 120.0° |
| O1 | P | O2 | OXT | 121.9° | 120.0° |
| O1 | P | C5 | OXT | 118.1° | 120.0° |
| O1 | P | C5 | C4 | 55.5° | 175.0° |
| O1 | P | OXT | HXT | 3.1° | 59.9° |
| O1 | P | C5 | H51C | 175.5° | 55.0° |
| O1 | P | C5 | H52C | 64.2° | 65.0° |
| O2 | P | C5 | OXT | 115.1° | 120.0° |
| O2 | P | C5 | C4 | 71.4° | 55.0° |
| O2 | P | O1 | H1 | 32.2° | 60.1° |
| O2 | P | OXT | HXT | 123.6° | 180.0° |
| O2 | P | C5 | H51C | 48.6° | 65.0° |
| O2 | P | C5 | H52C | 169.0° | 175.0° |
| P | C5 | C4 | H51C | 120.0° | 120.0° |
| P | C5 | C4 | H52C | 119.6° | 120.0° |
| P | C5 | C4 | C2 | 99.2° | 180.0° |
| C5 | P | O1 | H1 | 89.4° | 179.9° |
| C5 | P | OXT | HXT | 120.3° | 60.1° |
| P | C5 | H51C | H52C | 119.6° | 120.1° |
| P | C5 | C4 | H41C | 140.7° | 60.1° |
| P | C5 | C4 | H42C | 19.9° | 60.0° |
| OXT | P | C5 | C4 | 173.5° | 65.0° |
| OXT | P | O1 | H1 | 152.7° | 59.9° |
| OXT | P | C5 | H51C | 66.5° | 175.1° |
| OXT | P | C5 | H52C | 53.9° | 55.0° |
| C5 | C4 | C2 | H41C | 120.0° | 120.0° |
| C5 | C4 | C2 | H42C | 119.1° | 120.0° |
| C5 | C4 | C2 | C3 | 108.3° | 65.0° |
| C5 | C4 | C2 | C1 | 128.2° | 175.0° |
| C4 | C5 | H51C | H52C | 119.7° | 120.0° |
| C5 | C4 | H41C | H42C | 119.1° | 120.1° |
| C5 | C4 | C2 | HA | 9.7° | 55.1° |
| C4 | C2 | C3 | C1 | 123.8° | 120.0° |
| C4 | C2 | C3 | HA | 117.7° | 120.0° |
| C4 | C2 | C1 | HA | 117.7° | 119.9° |
| C2 | C4 | C5 | H51C | 20.7° | 60.0° |
| C2 | C4 | C5 | H52C | 141.2° | 60.0° |
| C2 | C4 | H41C | H42C | 119.1° | 120.0° |
| C4 | C2 | C3 | H31C | 170.6° | 180.0° |
| C4 | C2 | C3 | H32C | 69.4° | 60.1° |
| C4 | C2 | C3 | H33C | 50.6° | 60.0° |
| C4 | C2 | C1 | H11C | 26.3° | 60.0° |
| C4 | C2 | C1 | H12C | 146.3° | 180.0° |
| C4 | C2 | C1 | H13C | 93.7° | 60.0° |
| C3 | C2 | C1 | HA | 118.1° | 120.1° |
| C3 | C2 | C4 | H41C | 131.7° | 54.9° |
| C3 | C2 | C4 | H42C | 10.8° | 175.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.0° |
| C2 | C3 | H31C | H33C | 120.0° | 120.1° |
| C2 | C3 | H32C | H33C | 120.0° | 120.1° |
| C3 | C2 | C1 | H11C | 97.9° | 180.0° |
| C3 | C2 | C1 | H12C | 22.1° | 60.0° |
| C3 | C2 | C1 | H13C | 142.1° | 60.0° |
| C1 | C2 | C4 | H41C | 8.2° | 65.1° |
| C1 | C2 | C4 | H42C | 112.7° | 55.0° |
| C1 | C2 | C3 | H31C | 65.6° | 60.0° |
| C1 | C2 | C3 | H32C | 54.4° | 180.0° |
| C1 | C2 | C3 | H33C | 174.4° | 60.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| H51C | C5 | C4 | H41C | 99.3° | 180.0° |
| H51C | C5 | C4 | H42C | 139.8° | 59.9° |
| H52C | C5 | C4 | H41C | 21.1° | 60.0° |
| H52C | C5 | C4 | H42C | 99.7° | 179.9° |
| H41C | C4 | C2 | HA | 110.3° | 175.0° |
| H42C | C4 | C2 | HA | 128.8° | 64.9° |
| HA | C2 | C3 | H31C | 52.9° | 60.0° |
| HA | C2 | C3 | H32C | 172.9° | 60.0° |
| HA | C2 | C3 | H33C | 67.1° | 180.0° |
| HA | C2 | C1 | H11C | 144.0° | 59.9° |
| HA | C2 | C1 | H12C | 96.0° | 60.1° |
| HA | C2 | C1 | H13C | 24.0° | 180.0° |
| H31C | C3 | H32C | H33C | 120.0° | 119.9° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
