PNP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.33Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O1P | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.31Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | N | sing | 1.34Å | 1.41Å | |
| C5 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| CM | P | sing | 1.82Å | 1.76Å | |
| CM | HM1 | sing | 1.09Å | 1.12Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CM | HM3 | sing | 1.09Å | 1.11Å | |
| N | O1N | doub | 1.22Å | 1.21Å | |
| N | O2N | sing | 1.22Å | 1.09Å | |
| P | O1P | sing | 1.61Å | 1.60Å | |
| P | O2P | doub | 1.48Å | 1.28Å | |
| P | O3P | sing | 1.61Å | 1.45Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 120.4° |
| C2 | C1 | O1P | 118.5° | 119.8° |
| C1 | C2 | C3 | 121.1° | 120.2° |
| C1 | C2 | H2 | 117.8° | 120.0° |
| C6 | C1 | O1P | 121.4° | 119.8° |
| C1 | C6 | C5 | 119.1° | 120.1° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C1 | O1P | P | 125.5° | 106.9° |
| C3 | C2 | H2 | 121.1° | 119.8° |
| C2 | C3 | C4 | 120.7° | 119.8° |
| C2 | C3 | H3 | 122.0° | 120.1° |
| C4 | C3 | H3 | 117.3° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.6° |
| C3 | C4 | N | 119.8° | 120.2° |
| C5 | C4 | N | 120.4° | 120.2° |
| C4 | C5 | C6 | 119.2° | 119.8° |
| C4 | C5 | H5 | 121.2° | 120.1° |
| C4 | N | O1N | 118.3° | 120.0° |
| C4 | N | O2N | 118.9° | 120.0° |
| C6 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | H6 | 120.8° | 119.8° |
| P | CM | HM1 | 109.4° | 109.6° |
| P | CM | HM2 | 112.2° | 109.5° |
| P | CM | HM3 | 112.2° | 109.5° |
| CM | P | O1P | 109.4° | 109.6° |
| CM | P | O2P | 117.9° | 109.5° |
| CM | P | O3P | 116.6° | 109.5° |
| HM1 | CM | HM2 | 112.2° | 109.5° |
| HM1 | CM | HM3 | 112.3° | 109.5° |
| HM2 | CM | HM3 | 98.2° | 109.4° |
| O1N | N | O2N | 122.7° | 120.0° |
| O1P | P | O2P | 98.8° | 109.4° |
| O1P | P | O3P | 103.5° | 109.5° |
| O2P | P | O3P | 108.2° | 109.4° |
| P | O3P | HOP3 | 116.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1P | 179.3° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.4° |
| C2 | C1 | C6 | H6 | 179.0° | 180.0° |
| C2 | C1 | O1P | P | 97.9° | 90.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.2° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 1.7° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | H5 | 178.3° | 179.8° |
| C6 | C1 | O1P | P | 82.8° | 90.2° |
| O1P | C1 | C2 | C3 | 179.3° | 180.0° |
| O1P | C1 | C2 | H2 | 0.7° | 0.1° |
| O1P | C1 | C6 | C5 | 178.3° | 179.7° |
| O1P | C1 | C6 | H6 | 1.7° | 0.2° |
| C1 | O1P | P | CM | 179.0° | 180.0° |
| C1 | O1P | P | O2P | 57.1° | 60.0° |
| C1 | O1P | P | O3P | 54.1° | 59.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N | 179.3° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 179.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | N | 179.1° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.3° |
| C3 | C4 | C5 | H5 | 178.7° | 179.9° |
| C3 | C4 | N | O1N | 0.5° | 180.0° |
| C3 | C4 | N | O2N | 179.1° | 0.1° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | N | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.3° | 179.9° |
| C5 | C4 | N | O1N | 178.5° | 0.1° |
| C5 | C4 | N | O2N | 0.0° | 180.0° |
| N | C4 | C5 | C6 | 179.6° | 179.8° |
| N | C4 | C5 | H5 | 0.4° | 0.0° |
| C4 | N | O1N | O2N | 178.5° | 179.9° |
| H5 | C5 | C6 | H6 | 1.7° | 0.2° |
| P | CM | HM1 | HM2 | 125.2° | 120.1° |
| P | CM | HM1 | HM3 | 125.3° | 120.0° |
| P | CM | HM2 | HM3 | 118.1° | 120.0° |
| CM | P | O1P | O2P | 123.9° | 120.0° |
| CM | P | O1P | O3P | 124.9° | 120.1° |
| CM | P | O2P | O3P | 135.0° | 120.0° |
| CM | P | O3P | HOP3 | 179.9° | 60.1° |
| HM1 | CM | HM2 | HM3 | 118.2° | 119.9° |
| HM1 | CM | P | O1P | 179.9° | 180.0° |
| HM1 | CM | P | O2P | 68.2° | 60.0° |
| HM1 | CM | P | O3P | 63.1° | 59.9° |
| HM2 | CM | P | O1P | 54.8° | 60.0° |
| HM2 | CM | P | O2P | 57.0° | 60.0° |
| HM2 | CM | P | O3P | 171.7° | 180.0° |
| HM3 | CM | P | O1P | 54.7° | 59.9° |
| HM3 | CM | P | O2P | 166.5° | 179.9° |
| HM3 | CM | P | O3P | 62.3° | 60.1° |
| O1P | P | O2P | O3P | 107.5° | 119.9° |
| O1P | P | O3P | HOP3 | 59.9° | 60.1° |
| O2P | P | O3P | HOP3 | 44.3° | 180.0° |
