PLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.12Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.12Å | |
| C3 | O3 | sing | 1.36Å | 1.35Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| C4A | H4A3 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O4P | sing | 1.43Å | 1.44Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| O4P | P | sing | 1.61Å | 1.61Å | |
| P | O1P | doub | 1.48Å | 1.50Å | |
| P | O2P | sing | 1.61Å | 1.56Å | |
| P | O3P | sing | 1.61Å | 1.50Å | |
| 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) |
| C2 | N1 | C6 | 123.9° | 121.8° |
| N1 | C2 | C2A | 119.0° | 119.6° |
| N1 | C2 | C3 | 117.6° | 120.7° |
| N1 | C6 | C5 | 120.8° | 120.9° |
| N1 | C6 | H6 | 118.9° | 119.6° |
| C2A | C2 | C3 | 123.4° | 119.6° |
| C2 | C2A | H2A1 | 108.8° | 109.5° |
| C2 | C2A | H2A2 | 119.0° | 109.4° |
| C2 | C2A | H2A3 | 108.8° | 109.5° |
| C2 | C3 | O3 | 121.2° | 120.5° |
| C2 | C3 | C4 | 119.9° | 119.0° |
| H2A1 | C2A | H2A2 | 108.8° | 109.5° |
| H2A1 | C2A | H2A3 | 101.2° | 109.5° |
| H2A2 | C2A | H2A3 | 108.8° | 109.5° |
| O3 | C3 | C4 | 118.9° | 120.5° |
| C3 | O3 | HO3 | 121.2° | 106.8° |
| C3 | C4 | C4A | 117.2° | 120.8° |
| C3 | C4 | C5 | 119.0° | 118.4° |
| C4A | C4 | C5 | 123.7° | 120.8° |
| C4 | C4A | H4A1 | 109.4° | 109.5° |
| C4 | C4A | H4A2 | 117.2° | 109.5° |
| C4 | C4A | H4A3 | 109.4° | 109.4° |
| C4 | C5 | C6 | 118.7° | 119.3° |
| C4 | C5 | C5A | 122.8° | 120.3° |
| H4A1 | C4A | H4A2 | 109.4° | 109.5° |
| H4A1 | C4A | H4A3 | 100.7° | 109.5° |
| H4A2 | C4A | H4A3 | 109.4° | 109.4° |
| C6 | C5 | C5A | 118.5° | 120.4° |
| C5 | C6 | H6 | 120.3° | 119.5° |
| C5 | C5A | O4P | 107.9° | 109.5° |
| C5 | C5A | H5A1 | 112.8° | 109.5° |
| C5 | C5A | H5A2 | 112.8° | 109.4° |
| O4P | C5A | H5A1 | 112.8° | 109.5° |
| O4P | C5A | H5A2 | 112.8° | 109.5° |
| C5A | O4P | P | 118.4° | 106.8° |
| H5A1 | C5A | H5A2 | 97.7° | 109.4° |
| O4P | P | O1P | 105.8° | 109.5° |
| O4P | P | O2P | 106.6° | 109.5° |
| O4P | P | O3P | 106.7° | 109.4° |
| O1P | P | O2P | 109.2° | 109.5° |
| O1P | P | O3P | 118.7° | 109.5° |
| O2P | P | O3P | 109.2° | 109.4° |
| P | O2P | H2P | 106.6° | 106.9° |
| P | O3P | H3P | 106.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.7° | 179.8° |
| N1 | C2 | C2A | H2A1 | 54.7° | 90.0° |
| N1 | C2 | C2A | H2A2 | 180.0° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 30.1° |
| N1 | C2 | C3 | O3 | 179.3° | 179.9° |
| N1 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | C2A | 179.6° | 180.0° |
| C6 | N1 | C2 | C3 | 0.1° | 0.2° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 179.7° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 131.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 114.5° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 125.3° | 120.0° |
| C2A | C2 | C3 | O3 | 1.0° | 0.2° |
| C2A | C2 | C3 | C4 | 179.3° | 179.7° |
| C3 | C2 | C2A | H2A1 | 125.6° | 90.3° |
| C3 | C2 | C2A | H2A2 | 0.4° | 29.7° |
| C3 | C2 | C2A | H2A3 | 124.9° | 149.7° |
| C2 | C3 | O3 | C4 | 179.7° | 179.6° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.5° |
| C2 | C3 | C4 | C4A | 178.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| H2A1 | C2A | H2A2 | H2A3 | 109.5° | 120.0° |
| O3 | C3 | C4 | C4A | 1.4° | 0.2° |
| O3 | C3 | C4 | C5 | 179.2° | 179.9° |
| C4 | C3 | O3 | HO3 | 0.4° | 89.9° |
| C3 | C4 | C4A | C5 | 179.4° | 179.7° |
| C3 | C4 | C4A | H4A1 | 54.7° | 89.8° |
| C3 | C4 | C4A | H4A2 | 180.0° | 30.3° |
| C3 | C4 | C4A | H4A3 | 54.7° | 150.2° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | C5A | 179.4° | 179.8° |
| C4 | C4A | H4A1 | H4A2 | 129.7° | 120.0° |
| C4 | C4A | H4A1 | H4A3 | 115.1° | 120.0° |
| C4 | C4A | H4A2 | H4A3 | 125.2° | 119.9° |
| C4A | C4 | C5 | C6 | 179.0° | 180.0° |
| C4A | C4 | C5 | C5A | 1.2° | 0.0° |
| C5 | C4 | C4A | H4A1 | 125.9° | 90.0° |
| C5 | C4 | C4A | H4A2 | 0.6° | 150.0° |
| C5 | C4 | C4A | H4A3 | 124.6° | 30.1° |
| C4 | C5 | C6 | C5A | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C4 | C5 | C5A | O4P | 75.4° | 180.0° |
| C4 | C5 | C5A | H5A1 | 49.9° | 59.9° |
| C4 | C5 | C5A | H5A2 | 159.3° | 60.0° |
| H4A1 | C4A | H4A2 | H4A3 | 109.5° | 120.0° |
| C6 | C5 | C5A | O4P | 104.4° | 0.0° |
| C6 | C5 | C5A | H5A1 | 130.3° | 120.1° |
| C6 | C5 | C5A | H5A2 | 20.9° | 119.9° |
| C5A | C5 | C6 | H6 | 0.3° | 0.0° |
| C5 | C5A | O4P | H5A1 | 125.2° | 120.0° |
| C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 118.7° | 120.0° |
| C5 | C5A | O4P | P | 167.9° | 180.0° |
| O4P | C5A | H5A1 | H5A2 | 118.7° | 120.0° |
| C5A | O4P | P | O1P | 179.7° | 60.0° |
| C5A | O4P | P | O2P | 64.1° | 180.0° |
| C5A | O4P | P | O3P | 52.5° | 60.0° |
| H5A1 | C5A | O4P | P | 42.7° | 60.0° |
| H5A2 | C5A | O4P | P | 66.8° | 60.0° |
| O4P | P | O1P | O2P | 114.4° | 120.0° |
| O4P | P | O1P | O3P | 119.7° | 120.0° |
| O4P | P | O2P | O3P | 114.9° | 120.0° |
| O4P | P | O2P | H2P | 180.0° | 180.0° |
| O4P | P | O3P | H3P | 180.0° | 60.0° |
| O1P | P | O2P | O3P | 131.2° | 120.0° |
| O1P | P | O2P | H2P | 66.1° | 60.0° |
| O1P | P | O3P | H3P | 60.8° | 180.0° |
| O2P | P | O3P | H3P | 65.2° | 60.0° |
| O3P | P | O2P | H2P | 65.1° | 60.0° |
