PLP
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 | 1.51Å | |
| 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 | 1.36Å | |
| C3 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C4A | O4A | doub | 1.21Å | 1.35Å | |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.55Å | |
| 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 | 1.53Å | |
| P | O2P | sing | 1.61Å | 1.50Å | |
| P | O3P | sing | 1.61Å | 1.46Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.3° | 122.2° |
| N1 | C2 | C2A | 118.1° | 119.6° |
| N1 | C2 | C3 | 118.9° | 120.8° |
| N1 | C6 | C5 | 119.5° | 121.1° |
| N1 | C6 | H6 | 120.6° | 119.4° |
| C2A | C2 | C3 | 123.1° | 119.6° |
| C2 | C2A | H2A1 | 118.0° | 109.5° |
| C2 | C2A | H2A2 | 109.1° | 109.5° |
| C2 | C2A | H2A3 | 109.1° | 109.4° |
| C2 | C3 | O3 | 116.4° | 120.6° |
| C2 | C3 | C4 | 120.7° | 118.8° |
| H2A1 | C2A | H2A2 | 109.1° | 109.5° |
| H2A1 | C2A | H2A3 | 109.1° | 109.4° |
| H2A2 | C2A | H2A3 | 101.0° | 109.5° |
| O3 | C3 | C4 | 122.8° | 120.6° |
| C3 | O3 | HO3 | 116.4° | 106.8° |
| C3 | C4 | C4A | 119.9° | 121.0° |
| C3 | C4 | C5 | 116.6° | 118.1° |
| C4A | C4 | C5 | 120.3° | 121.0° |
| C4 | C4A | O4A | 117.6° | 120.0° |
| C4 | C4A | H4A | 125.3° | 120.0° |
| C4 | C5 | C6 | 122.1° | 119.0° |
| C4 | C5 | C5A | 117.6° | 120.5° |
| O4A | C4A | H4A | 117.1° | 120.0° |
| C6 | C5 | C5A | 120.3° | 120.5° |
| C5 | C6 | H6 | 120.0° | 119.5° |
| C5 | C5A | O4P | 106.9° | 109.5° |
| C5 | C5A | H5A1 | 113.2° | 109.5° |
| C5 | C5A | H5A2 | 113.2° | 109.4° |
| O4P | C5A | H5A1 | 113.1° | 109.5° |
| O4P | C5A | H5A2 | 113.1° | 109.5° |
| C5A | O4P | P | 121.8° | 106.8° |
| H5A1 | C5A | H5A2 | 97.3° | 109.4° |
| O4P | P | O1P | 104.1° | 109.5° |
| O4P | P | O2P | 105.6° | 109.5° |
| O4P | P | O3P | 105.9° | 109.5° |
| O1P | P | O2P | 114.9° | 109.4° |
| O1P | P | O3P | 112.0° | 109.5° |
| O2P | P | O3P | 113.2° | 109.5° |
| P | O2P | HOP2 | 105.6° | 106.8° |
| P | O3P | HOP3 | 105.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.9° | 179.7° |
| N1 | C2 | C2A | H2A1 | 179.9° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.8° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.8° | 30.0° |
| N1 | C2 | C3 | O3 | 179.0° | 180.0° |
| N1 | C2 | C3 | C4 | 1.4° | 0.6° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | C2A | 179.5° | 180.0° |
| C6 | N1 | C2 | C3 | 0.4° | 0.3° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 178.9° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 119.9° |
| C2 | C2A | H2A2 | H2A3 | 114.9° | 120.0° |
| C2A | C2 | C3 | O3 | 1.0° | 0.3° |
| C2A | C2 | C3 | C4 | 178.5° | 179.7° |
| C3 | C2 | C2A | H2A1 | 0.0° | 90.3° |
| C3 | C2 | C2A | H2A2 | 125.3° | 29.7° |
| C3 | C2 | C2A | H2A3 | 125.2° | 149.8° |
| C2 | C3 | O3 | C4 | 177.5° | 179.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
| C2 | C3 | C4 | C4A | 161.5° | 179.6° |
| C2 | C3 | C4 | C5 | 1.8° | 0.6° |
| H2A1 | C2A | H2A2 | H2A3 | 114.8° | 120.0° |
| O3 | C3 | C4 | C4A | 21.1° | 0.3° |
| O3 | C3 | C4 | C5 | 179.2° | 179.9° |
| C4 | C3 | O3 | HO3 | 2.5° | 90.0° |
| C3 | C4 | C4A | C5 | 159.0° | 179.8° |
| C3 | C4 | C4A | O4A | 37.4° | 0.2° |
| C3 | C4 | C4A | H4A | 142.5° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C3 | C4 | C5 | C5A | 179.9° | 179.7° |
| C4 | C4A | O4A | H4A | 180.0° | 179.9° |
| C4A | C4 | C5 | C6 | 161.1° | 179.9° |
| C4A | C4 | C5 | C5A | 20.5° | 0.1° |
| C5 | C4 | C4A | O4A | 121.5° | 180.0° |
| C5 | C4 | C4A | H4A | 58.5° | 0.1° |
| C4 | C5 | C6 | C5A | 178.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C4 | C5 | C5A | O4P | 64.4° | 180.0° |
| C4 | C5 | C5A | H5A1 | 170.3° | 59.9° |
| C4 | C5 | C5A | H5A2 | 60.8° | 60.0° |
| C6 | C5 | C5A | O4P | 114.1° | 0.0° |
| C6 | C5 | C5A | H5A1 | 11.2° | 120.1° |
| C6 | C5 | C5A | H5A2 | 120.7° | 120.0° |
| C5A | C5 | C6 | H6 | 1.1° | 0.0° |
| C5 | C5A | O4P | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O4P | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 119.1° | 119.9° |
| C5 | C5A | O4P | P | 163.2° | 180.0° |
| O4P | C5A | H5A1 | H5A2 | 119.1° | 120.0° |
| C5A | O4P | P | O1P | 55.7° | 60.0° |
| C5A | O4P | P | O2P | 177.1° | 180.0° |
| C5A | O4P | P | O3P | 62.6° | 60.0° |
| H5A1 | C5A | O4P | P | 37.9° | 60.0° |
| H5A2 | C5A | O4P | P | 71.6° | 60.0° |
| O4P | P | O1P | O2P | 114.9° | 120.0° |
| O4P | P | O1P | O3P | 114.0° | 120.0° |
| O4P | P | O2P | O3P | 115.4° | 120.0° |
| O4P | P | O2P | HOP2 | 180.0° | 180.0° |
| O4P | P | O3P | HOP3 | 180.0° | 60.0° |
| O1P | P | O2P | O3P | 130.5° | 120.0° |
| O1P | P | O2P | HOP2 | 65.9° | 60.1° |
| O1P | P | O3P | HOP3 | 67.1° | 180.0° |
| O2P | P | O3P | HOP3 | 64.7° | 60.1° |
| O3P | P | O2P | HOP2 | 64.6° | 59.9° |
