PMP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.11Å | |
| C2A | H2A2 | sing | 1.09Å | 1.12Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.56Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4A | N4A | sing | 1.47Å | 1.37Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| N4A | HNA1 | sing | 1.01Å | 1.02Å | |
| N4A | HNA2 | sing | 1.01Å | 1.02Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.52Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O4P | sing | 1.43Å | 1.41Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å | |
| O4P | P | sing | 1.61Å | 1.55Å | |
| P | O1P | doub | 1.48Å | 1.44Å | |
| P | O2P | sing | 1.61Å | 1.55Å | |
| P | O3P | sing | 1.61Å | 1.48Å | |
| 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 | 120.2° | 121.8° |
| N1 | C2 | C2A | 118.7° | 119.7° |
| N1 | C2 | C3 | 120.2° | 120.7° |
| N1 | C6 | C5 | 120.2° | 120.9° |
| N1 | C6 | H6 | 119.7° | 119.6° |
| C2A | C2 | C3 | 121.0° | 119.7° |
| C2 | C2A | H2A1 | 118.8° | 109.4° |
| C2 | C2A | H2A2 | 108.9° | 109.5° |
| C2 | C2A | H2A3 | 108.9° | 109.5° |
| C2 | C3 | O3 | 121.3° | 120.5° |
| C2 | C3 | C4 | 119.7° | 119.1° |
| H2A1 | C2A | H2A2 | 108.9° | 109.5° |
| H2A1 | C2A | H2A3 | 108.9° | 109.4° |
| H2A2 | C2A | H2A3 | 101.1° | 109.5° |
| O3 | C3 | C4 | 119.0° | 120.4° |
| C3 | O3 | HO3 | 121.3° | 106.8° |
| C3 | C4 | C4A | 119.1° | 120.8° |
| C3 | C4 | C5 | 119.5° | 118.4° |
| C4A | C4 | C5 | 121.3° | 120.8° |
| C4 | C4A | N4A | 116.5° | 109.5° |
| C4 | C4A | H4A1 | 109.6° | 109.5° |
| C4 | C4A | H4A2 | 109.6° | 109.5° |
| C4 | C5 | C6 | 120.2° | 119.2° |
| C4 | C5 | C5A | 120.8° | 120.4° |
| N4A | C4A | H4A1 | 109.7° | 109.5° |
| N4A | C4A | H4A2 | 109.7° | 109.5° |
| C4A | N4A | HNA1 | 116.5° | 106.8° |
| C4A | N4A | HNA2 | 109.7° | 106.6° |
| H4A1 | C4A | H4A2 | 100.5° | 109.4° |
| HNA1 | N4A | HNA2 | 109.6° | 106.7° |
| C6 | C5 | C5A | 119.0° | 120.4° |
| C5 | C6 | H6 | 120.2° | 119.5° |
| C5 | C5A | O4P | 109.8° | 109.5° |
| C5 | C5A | H5A1 | 112.1° | 109.5° |
| C5 | C5A | H5A2 | 112.1° | 109.5° |
| O4P | C5A | H5A1 | 112.1° | 109.5° |
| O4P | C5A | H5A2 | 112.0° | 109.4° |
| C5A | O4P | P | 118.0° | 106.9° |
| H5A1 | C5A | H5A2 | 98.4° | 109.4° |
| O4P | P | O1P | 106.6° | 109.4° |
| O4P | P | O2P | 101.4° | 109.5° |
| O4P | P | O3P | 109.6° | 109.5° |
| O1P | P | O2P | 107.3° | 109.4° |
| O1P | P | O3P | 120.4° | 109.5° |
| O2P | P | O3P | 109.8° | 109.5° |
| P | O2P | HOP2 | 101.4° | 106.8° |
| P | O3P | HOP3 | 109.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 179.6° | 179.6° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 29.9° |
| N1 | C2 | C3 | O3 | 178.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.6° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C2A | 179.9° | 179.9° |
| C6 | N1 | C2 | C3 | 0.5° | 0.3° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 175.6° | 179.9° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.3° | 119.9° |
| C2 | C2A | H2A2 | H2A3 | 114.5° | 120.0° |
| C2A | C2 | C3 | O3 | 1.7° | 0.4° |
| C2A | C2 | C3 | C4 | 179.8° | 179.8° |
| C3 | C2 | C2A | H2A1 | 0.4° | 90.4° |
| C3 | C2 | C2A | H2A2 | 124.9° | 29.6° |
| C3 | C2 | C2A | H2A3 | 125.7° | 149.7° |
| C2 | C3 | O3 | C4 | 178.5° | 179.4° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.6° |
| C2 | C3 | C4 | C4A | 177.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| H2A1 | C2A | H2A2 | H2A3 | 114.6° | 120.0° |
| O3 | C3 | C4 | C4A | 4.5° | 0.3° |
| O3 | C3 | C4 | C5 | 178.1° | 180.0° |
| C4 | C3 | O3 | HO3 | 1.5° | 90.0° |
| C3 | C4 | C4A | C5 | 177.4° | 179.7° |
| C3 | C4 | C4A | N4A | 109.7° | 89.7° |
| C3 | C4 | C4A | H4A1 | 125.1° | 30.3° |
| C3 | C4 | C4A | H4A2 | 15.6° | 150.3° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C3 | C4 | C5 | C5A | 175.2° | 179.7° |
| C4 | C4A | N4A | H4A1 | 125.2° | 120.0° |
| C4 | C4A | N4A | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 115.4° | 120.0° |
| C4 | C4A | N4A | HNA1 | 180.0° | 180.0° |
| C4 | C4A | N4A | HNA2 | 54.7° | 66.2° |
| C4A | C4 | C5 | C6 | 176.5° | 180.0° |
| C4A | C4 | C5 | C5A | 7.4° | 0.1° |
| C5 | C4 | C4A | N4A | 73.0° | 90.0° |
| C5 | C4 | C4A | H4A1 | 52.3° | 150.0° |
| C5 | C4 | C4A | H4A2 | 161.7° | 30.0° |
| C4 | C5 | C6 | C5A | 176.2° | 179.9° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C4 | C5 | C5A | O4P | 92.4° | 180.0° |
| C4 | C5 | C5A | H5A1 | 32.9° | 60.0° |
| C4 | C5 | C5A | H5A2 | 142.4° | 59.9° |
| N4A | C4A | H4A1 | H4A2 | 115.5° | 120.0° |
| C4A | N4A | HNA1 | HNA2 | 125.2° | 113.7° |
| H4A1 | C4A | N4A | HNA1 | 54.8° | 60.0° |
| H4A1 | C4A | N4A | HNA2 | 70.5° | 173.8° |
| H4A2 | C4A | N4A | HNA1 | 54.8° | 59.9° |
| H4A2 | C4A | N4A | HNA2 | 180.0° | 53.8° |
| C6 | C5 | C5A | O4P | 91.5° | 0.0° |
| C6 | C5 | C5A | H5A1 | 143.2° | 120.0° |
| C6 | C5 | C5A | H5A2 | 33.7° | 120.0° |
| C5A | C5 | C6 | H6 | 4.4° | 0.0° |
| C5 | C5A | O4P | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O4P | H5A2 | 125.2° | 120.1° |
| C5 | C5A | H5A1 | H5A2 | 118.0° | 120.0° |
| C5 | C5A | O4P | P | 150.0° | 179.9° |
| O4P | C5A | H5A1 | H5A2 | 118.0° | 119.9° |
| C5A | O4P | P | O1P | 166.6° | 60.1° |
| C5A | O4P | P | O2P | 81.3° | 180.0° |
| C5A | O4P | P | O3P | 34.7° | 59.9° |
| H5A1 | C5A | O4P | P | 24.8° | 59.9° |
| H5A2 | C5A | O4P | P | 84.7° | 60.0° |
| O4P | P | O1P | O2P | 108.0° | 120.0° |
| O4P | P | O1P | O3P | 125.5° | 120.0° |
| O4P | P | O2P | O3P | 115.9° | 120.1° |
| O4P | P | O2P | HOP2 | 180.0° | 179.9° |
| O4P | P | O3P | HOP3 | 180.0° | 60.0° |
| O1P | P | O2P | O3P | 132.5° | 120.0° |
| O1P | P | O2P | HOP2 | 68.4° | 60.0° |
| O1P | P | O3P | HOP3 | 55.9° | 180.0° |
| O2P | P | O3P | HOP3 | 69.4° | 60.0° |
| O3P | P | O2P | HOP2 | 64.2° | 60.0° |
