4PP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1C | O2 | doub | 1.21Å | 1.24Å | |
| C1C | O3 | sing | 1.34Å | 1.37Å | |
| C1C | C1 | sing | 1.51Å | 1.54Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N1P | C2P | doub | 1.32Å | 1.41Å | Aromatic |
| N1P | C6P | sing | 1.32Å | 1.41Å | Aromatic |
| C2P | C3P | sing | 1.38Å | 1.41Å | Aromatic |
| C2P | H2P | sing | 1.08Å | 1.10Å | |
| C3P | C4P | doub | 1.39Å | 1.41Å | Aromatic |
| C3P | H3P | sing | 1.08Å | 1.10Å | |
| C4P | C5P | sing | 1.39Å | 1.42Å | Aromatic |
| C4P | N1 | sing | 1.39Å | 1.49Å | |
| C5P | C6P | doub | 1.38Å | 1.40Å | Aromatic |
| C5P | H5P | sing | 1.08Å | 1.10Å | |
| C6P | H6P | sing | 1.08Å | 1.10Å | |
| N1 | C4 | sing | 1.46Å | 1.48Å | |
| N1 | H1N | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C4D | sing | 1.51Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N1A | C1A | doub | 1.30Å | 1.32Å | |
| N1A | HN1 | sing | 0.97Å | 1.02Å | |
| N2A | C1A | sing | 1.38Å | 1.32Å | |
| N2A | HN21 | sing | 0.97Å | 1.02Å | |
| N2A | HN22 | sing | 0.97Å | 1.02Å | |
| C1A | C5B | sing | 1.48Å | 1.54Å | |
| C1D | C2D | doub | 1.38Å | 1.42Å | Aromatic |
| C1D | C6D | sing | 1.39Å | 1.44Å | Aromatic |
| C1D | H1D | sing | 1.08Å | 1.10Å | |
| C2D | C3D | sing | 1.38Å | 1.42Å | Aromatic |
| C2D | H2D | sing | 1.08Å | 1.10Å | |
| C3D | C4D | doub | 1.38Å | 1.43Å | Aromatic |
| C3D | H3D | sing | 1.08Å | 1.10Å | |
| C4D | C5D | sing | 1.38Å | 1.43Å | Aromatic |
| C5D | C6D | doub | 1.39Å | 1.43Å | Aromatic |
| C5D | H5D | sing | 1.08Å | 1.10Å | |
| C6D | C3B | sing | 1.48Å | 1.55Å | Aromatic |
| C1B | C2B | doub | 1.38Å | 1.43Å | Aromatic |
| C1B | C6B | sing | 1.38Å | 1.43Å | Aromatic |
| C1B | H1B | sing | 1.08Å | 1.10Å | |
| C2B | C3B | sing | 1.39Å | 1.43Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.39Å | 1.42Å | Aromatic |
| C4B | C5B | sing | 1.39Å | 1.42Å | Aromatic |
| C4B | H4B | sing | 1.08Å | 1.10Å | |
| C5B | C6B | doub | 1.40Å | 1.42Å | Aromatic |
| C6B | H6B | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1C | O3 | 120.2° | 120.0° |
| O2 | C1C | C1 | 119.1° | 120.0° |
| O3 | C1C | C1 | 120.7° | 120.0° |
| C1C | O3 | HO3 | 120.2° | 120.0° |
| C1C | C1 | C2 | 111.0° | 109.5° |
| C1C | C1 | C4D | 109.5° | 109.5° |
| C1C | C1 | H1 | 109.0° | 109.5° |
| C2P | N1P | C6P | 120.4° | 121.9° |
| N1P | C2P | C3P | 119.6° | 120.9° |
| N1P | C2P | H2P | 120.2° | 119.5° |
| N1P | C6P | C5P | 120.2° | 120.8° |
| N1P | C6P | H6P | 120.3° | 119.6° |
| C3P | C2P | H2P | 120.2° | 119.6° |
| C2P | C3P | C4P | 120.3° | 119.0° |
| C2P | C3P | H3P | 119.9° | 120.5° |
| C4P | C3P | H3P | 119.9° | 120.5° |
| C3P | C4P | C5P | 119.9° | 118.3° |
| C3P | C4P | N1 | 118.3° | 120.8° |
| C5P | C4P | N1 | 121.8° | 120.9° |
| C4P | C5P | C6P | 119.7° | 119.1° |
| C4P | C5P | H5P | 120.9° | 120.5° |
| C4P | N1 | C4 | 112.8° | 120.0° |
| C4P | N1 | H1N | 111.0° | 120.0° |
| C6P | C5P | H5P | 119.5° | 120.4° |
| C5P | C6P | H6P | 119.5° | 119.6° |
| C4 | N1 | H1N | 111.0° | 120.0° |
| N1 | C4 | C3 | 108.5° | 109.6° |
| N1 | C4 | H41 | 112.6° | 109.4° |
| N1 | C4 | H42 | 112.6° | 109.5° |
| C2 | C1 | C4D | 111.2° | 109.5° |
| C2 | C1 | H1 | 107.3° | 109.4° |
| C1 | C2 | C3 | 107.4° | 109.5° |
| C1 | C2 | H21 | 113.0° | 109.4° |
| C1 | C2 | H22 | 113.0° | 109.4° |
| C4D | C1 | H1 | 108.8° | 109.5° |
| C1 | C4D | C3D | 118.8° | 119.9° |
| C1 | C4D | C5D | 121.2° | 120.0° |
| C3 | C2 | H21 | 113.0° | 109.5° |
| C3 | C2 | H22 | 113.0° | 109.5° |
| C2 | C3 | C4 | 109.6° | 109.6° |
| C2 | C3 | H31 | 112.1° | 109.5° |
| C2 | C3 | H32 | 112.1° | 109.5° |
| H21 | C2 | H22 | 97.5° | 109.5° |
| C4 | C3 | H31 | 112.2° | 109.4° |
| C4 | C3 | H32 | 112.2° | 109.4° |
| C3 | C4 | H41 | 112.5° | 109.5° |
| C3 | C4 | H42 | 112.6° | 109.4° |
| H31 | C3 | H32 | 98.3° | 109.4° |
| H41 | C4 | H42 | 97.9° | 109.4° |
| C1A | N1A | HN1 | 107.8° | 120.0° |
| N1A | C1A | N2A | 120.1° | 120.0° |
| N1A | C1A | C5B | 120.7° | 120.0° |
| C1A | N2A | HN21 | 120.1° | 120.0° |
| C1A | N2A | HN22 | 108.5° | 120.0° |
| N2A | C1A | C5B | 119.2° | 120.0° |
| HN21 | N2A | HN22 | 108.3° | 120.0° |
| C1A | C5B | C4B | 118.9° | 120.1° |
| C1A | C5B | C6B | 121.2° | 120.1° |
| C2D | C1D | C6D | 120.4° | 119.9° |
| C2D | C1D | H1D | 119.3° | 120.1° |
| C1D | C2D | C3D | 119.9° | 120.1° |
| C1D | C2D | H2D | 120.1° | 120.0° |
| C6D | C1D | H1D | 120.4° | 120.1° |
| C1D | C6D | C5D | 119.5° | 119.7° |
| C1D | C6D | C3B | 120.1° | 120.1° |
| C3D | C2D | H2D | 120.0° | 119.9° |
| C2D | C3D | C4D | 120.4° | 120.2° |
| C2D | C3D | H3D | 119.6° | 119.8° |
| C4D | C3D | H3D | 120.1° | 119.9° |
| C3D | C4D | C5D | 120.0° | 120.1° |
| C4D | C5D | C6D | 119.8° | 119.9° |
| C4D | C5D | H5D | 120.3° | 120.0° |
| C6D | C5D | H5D | 119.9° | 120.0° |
| C5D | C6D | C3B | 120.3° | 120.2° |
| C6D | C3B | C2B | 121.4° | 120.0° |
| C6D | C3B | C4B | 119.1° | 120.1° |
| C2B | C1B | C6B | 120.0° | 120.3° |
| C2B | C1B | H1B | 119.9° | 119.9° |
| C1B | C2B | C3B | 119.9° | 120.1° |
| C1B | C2B | H2B | 119.9° | 119.9° |
| C6B | C1B | H1B | 120.1° | 119.8° |
| C1B | C6B | C5B | 119.9° | 120.1° |
| C1B | C6B | H6B | 120.2° | 120.0° |
| C3B | C2B | H2B | 120.2° | 120.0° |
| C2B | C3B | C4B | 119.5° | 119.9° |
| C3B | C4B | C5B | 120.8° | 119.8° |
| C3B | C4B | H4B | 119.7° | 120.1° |
| C5B | C4B | H4B | 119.5° | 120.1° |
| C4B | C5B | C6B | 119.9° | 119.8° |
| C5B | C6B | H6B | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1C | O3 | C1 | 179.5° | 180.0° |
| O2 | C1C | O3 | HO3 | 180.0° | 0.0° |
| O2 | C1C | C1 | C2 | 154.4° | 120.1° |
| O2 | C1C | C1 | C4D | 82.4° | 0.0° |
| O2 | C1C | C1 | H1 | 36.4° | 120.0° |
| O3 | C1C | C1 | C2 | 26.1° | 59.9° |
| O3 | C1C | C1 | C4D | 97.1° | 180.0° |
| O3 | C1C | C1 | H1 | 144.0° | 60.0° |
| C1 | C1C | O3 | HO3 | 0.4° | 179.9° |
| C1C | C1 | C2 | C4D | 122.2° | 120.0° |
| C1C | C1 | C2 | H1 | 119.0° | 119.9° |
| C1C | C1 | C4D | H1 | 119.0° | 120.0° |
| C1C | C1 | C2 | C3 | 124.7° | 60.0° |
| C1C | C1 | C2 | H21 | 0.6° | 60.1° |
| C1C | C1 | C2 | H22 | 110.1° | 180.0° |
| C1C | C1 | C4D | C3D | 98.9° | 60.0° |
| C1C | C1 | C4D | C5D | 81.0° | 120.3° |
| N1P | C2P | C3P | H2P | 179.9° | 180.0° |
| N1P | C2P | C3P | C4P | 0.1° | 0.0° |
| N1P | C2P | C3P | H3P | 180.0° | 179.9° |
| C2P | N1P | C6P | C5P | 0.1° | 0.3° |
| C2P | N1P | C6P | H6P | 180.0° | 180.0° |
| C6P | N1P | C2P | C3P | 0.1° | 0.0° |
| C6P | N1P | C2P | H2P | 180.0° | 180.0° |
| N1P | C6P | C5P | C4P | 0.0° | 0.6° |
| N1P | C6P | C5P | H6P | 179.9° | 179.7° |
| N1P | C6P | C5P | H5P | 179.9° | 179.9° |
| C2P | C3P | C4P | H3P | 179.9° | 179.9° |
| C2P | C3P | C4P | C5P | 0.2° | 0.3° |
| C2P | C3P | C4P | N1 | 179.9° | 180.0° |
| H2P | C2P | C3P | C4P | 179.9° | 180.0° |
| H2P | C2P | C3P | H3P | 0.1° | 0.1° |
| C3P | C4P | C5P | N1 | 179.9° | 179.7° |
| C3P | C4P | C5P | C6P | 0.1° | 0.6° |
| C3P | C4P | C5P | H5P | 179.9° | 180.0° |
| C3P | C4P | N1 | C4 | 180.0° | 180.0° |
| C3P | C4P | N1 | H1N | 54.7° | 0.1° |
| H3P | C3P | C4P | C5P | 179.9° | 179.8° |
| H3P | C3P | C4P | N1 | 0.0° | 0.0° |
| C4P | C5P | C6P | H5P | 179.9° | 179.5° |
| C4P | C5P | C6P | H6P | 180.0° | 179.7° |
| C5P | C4P | N1 | C4 | 0.1° | 0.3° |
| C5P | C4P | N1 | H1N | 125.4° | 179.8° |
| N1 | C4P | C5P | C6P | 180.0° | 179.7° |
| N1 | C4P | C5P | H5P | 0.0° | 0.2° |
| C4P | N1 | C4 | H1N | 125.3° | 179.9° |
| C4P | N1 | C4 | C3 | 179.1° | 180.0° |
| C4P | N1 | C4 | H41 | 55.7° | 60.0° |
| C4P | N1 | C4 | H42 | 53.8° | 59.9° |
| H5P | C5P | C6P | H6P | 0.0° | 0.3° |
| N1 | C4 | C3 | C2 | 121.3° | 180.0° |
| N1 | C4 | C3 | H41 | 125.2° | 120.0° |
| N1 | C4 | C3 | H42 | 125.3° | 120.1° |
| N1 | C4 | C3 | H31 | 3.9° | 60.0° |
| N1 | C4 | C3 | H32 | 113.5° | 59.9° |
| N1 | C4 | H41 | H42 | 118.5° | 120.0° |
| H1N | N1 | C4 | C3 | 55.7° | 0.1° |
| H1N | N1 | C4 | H41 | 69.5° | 120.1° |
| H1N | N1 | C4 | H42 | 179.1° | 120.0° |
| C2 | C1 | C4D | H1 | 117.9° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 118.9° | 119.9° |
| C1 | C2 | C3 | C4 | 162.8° | 180.0° |
| C1 | C2 | C3 | H31 | 37.5° | 60.0° |
| C1 | C2 | C3 | H32 | 72.0° | 59.9° |
| C2 | C1 | C4D | C3D | 138.1° | 60.0° |
| C2 | C1 | C4D | C5D | 42.0° | 119.7° |
| C4D | C1 | C2 | C3 | 113.1° | 180.0° |
| C4D | C1 | C2 | H21 | 121.6° | 60.0° |
| C4D | C1 | C2 | H22 | 12.2° | 60.0° |
| C1 | C4D | C3D | C2D | 179.9° | 180.0° |
| C1 | C4D | C3D | C5D | 179.9° | 179.8° |
| C1 | C4D | C3D | H3D | 0.0° | 0.0° |
| C1 | C4D | C5D | C6D | 180.0° | 179.7° |
| C1 | C4D | C5D | H5D | 0.0° | 0.3° |
| H1 | C1 | C2 | C3 | 5.7° | 60.0° |
| H1 | C1 | C2 | H21 | 119.6° | 180.0° |
| H1 | C1 | C2 | H22 | 131.0° | 60.0° |
| H1 | C1 | C4D | C3D | 20.2° | 180.0° |
| H1 | C1 | C4D | C5D | 160.0° | 0.3° |
| C3 | C2 | H21 | H22 | 118.9° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | C4 | H32 | 125.2° | 120.1° |
| C2 | C3 | H31 | H32 | 118.0° | 120.0° |
| C2 | C3 | C4 | H41 | 4.0° | 60.0° |
| C2 | C3 | C4 | H42 | 113.4° | 59.9° |
| H21 | C2 | C3 | C4 | 72.0° | 60.0° |
| H21 | C2 | C3 | H31 | 162.8° | 180.0° |
| H21 | C2 | C3 | H32 | 53.3° | 60.0° |
| H22 | C2 | C3 | C4 | 37.5° | 60.0° |
| H22 | C2 | C3 | H31 | 87.7° | 60.0° |
| H22 | C2 | C3 | H32 | 162.8° | 180.0° |
| C4 | C3 | H31 | H32 | 118.1° | 119.9° |
| C3 | C4 | H41 | H42 | 118.5° | 119.9° |
| H31 | C3 | C4 | H41 | 129.2° | 180.0° |
| H31 | C3 | C4 | H42 | 121.3° | 60.1° |
| H32 | C3 | C4 | H41 | 121.3° | 60.1° |
| H32 | C3 | C4 | H42 | 11.8° | 180.0° |
| N1A | C1A | N2A | C5B | 179.6° | 180.0° |
| N1A | C1A | N2A | HN21 | 180.0° | 0.0° |
| N1A | C1A | N2A | HN22 | 54.7° | 179.7° |
| N1A | C1A | C5B | C4B | 155.8° | 0.2° |
| N1A | C1A | C5B | C6B | 24.1° | 180.0° |
| HN1 | N1A | C1A | N2A | 136.4° | 180.0° |
| HN1 | N1A | C1A | C5B | 44.0° | 0.0° |
| C1A | N2A | HN21 | HN22 | 125.3° | 179.7° |
| N2A | C1A | C5B | C4B | 23.9° | 179.7° |
| N2A | C1A | C5B | C6B | 156.2° | 0.1° |
| HN21 | N2A | C1A | C5B | 0.3° | 179.9° |
| HN22 | N2A | C1A | C5B | 125.6° | 0.3° |
| C1A | C5B | C6B | C1B | 179.9° | 180.0° |
| C1A | C5B | C4B | C3B | 179.9° | 179.7° |
| C1A | C5B | C4B | C6B | 179.9° | 179.8° |
| C1A | C5B | C4B | H4B | 0.1° | 0.2° |
| C1A | C5B | C6B | H6B | 0.0° | 0.0° |
| C2D | C1D | C6D | H1D | 180.0° | 180.0° |
| C1D | C2D | C3D | H2D | 180.0° | 179.9° |
| C1D | C2D | C3D | C4D | 0.1° | 0.0° |
| C1D | C2D | C3D | H3D | 180.0° | 180.0° |
| C2D | C1D | C6D | C5D | 0.0° | 0.2° |
| C2D | C1D | C6D | C3B | 179.7° | 180.0° |
| C6D | C1D | C2D | C3D | 0.1° | 0.0° |
| C6D | C1D | C2D | H2D | 179.9° | 180.0° |
| C1D | C6D | C5D | C4D | 0.1° | 0.5° |
| C1D | C6D | C5D | C3B | 179.7° | 179.7° |
| C1D | C6D | C5D | H5D | 179.9° | 180.0° |
| C1D | C6D | C3B | C2B | 147.9° | 140.3° |
| C1D | C6D | C3B | C4B | 32.3° | 39.5° |
| H1D | C1D | C2D | C3D | 179.9° | 180.0° |
| H1D | C1D | C2D | H2D | 0.1° | 0.1° |
| H1D | C1D | C6D | C5D | 180.0° | 179.7° |
| H1D | C1D | C6D | C3B | 0.3° | 0.0° |
| C2D | C3D | C4D | H3D | 179.9° | 180.0° |
| C2D | C3D | C4D | C5D | 0.0° | 0.3° |
| H2D | C2D | C3D | C4D | 179.9° | 179.9° |
| H2D | C2D | C3D | H3D | 0.0° | 0.1° |
| C3D | C4D | C5D | C6D | 0.1° | 0.6° |
| C3D | C4D | C5D | H5D | 179.9° | 180.0° |
| H3D | C3D | C4D | C5D | 179.9° | 179.7° |
| C4D | C5D | C6D | H5D | 180.0° | 179.4° |
| C4D | C5D | C6D | C3B | 179.6° | 179.7° |
| C5D | C6D | C3B | C2B | 32.4° | 40.0° |
| C5D | C6D | C3B | C4B | 147.4° | 140.2° |
| H5D | C5D | C6D | C3B | 0.4° | 0.3° |
| C6D | C3B | C2B | C1B | 179.9° | 180.0° |
| C6D | C3B | C2B | C4B | 179.8° | 179.8° |
| C6D | C3B | C2B | H2B | 0.2° | 0.0° |
| C6D | C3B | C4B | C5B | 180.0° | 179.7° |
| C6D | C3B | C4B | H4B | 0.1° | 0.2° |
| C2B | C1B | C6B | H1B | 179.9° | 180.0° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.0° | 0.2° |
| C2B | C1B | C6B | C5B | 0.0° | 0.0° |
| C2B | C1B | C6B | H6B | 180.0° | 180.0° |
| C6B | C1B | C2B | C3B | 0.0° | 0.0° |
| C6B | C1B | C2B | H2B | 179.9° | 180.0° |
| C1B | C6B | C5B | C4B | 0.1° | 0.3° |
| C1B | C6B | C5B | H6B | 180.0° | 180.0° |
| H1B | C1B | C2B | C3B | 180.0° | 180.0° |
| H1B | C1B | C2B | H2B | 0.0° | 0.1° |
| H1B | C1B | C6B | C5B | 179.9° | 180.0° |
| H1B | C1B | C6B | H6B | 0.0° | 0.1° |
| C2B | C3B | C4B | C5B | 0.1° | 0.5° |
| C2B | C3B | C4B | H4B | 179.9° | 180.0° |
| H2B | C2B | C3B | C4B | 180.0° | 179.8° |
| C3B | C4B | C5B | H4B | 180.0° | 179.6° |
| C3B | C4B | C5B | C6B | 0.2° | 0.5° |
| C4B | C5B | C6B | H6B | 179.9° | 179.7° |
| H4B | C4B | C5B | C6B | 179.9° | 180.0° |
