PMM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | doub | 1.32Å | 1.30Å | Aromatic |
| N5 | C4A | sing | 1.33Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.50Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.48Å | |
| C7 | N8 | doub | 1.32Å | 1.45Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C8A | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.39Å | Aromatic |
| N1 | C8A | sing | 1.35Å | 1.38Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.35Å | |
| C4 | C4A | sing | 1.47Å | 1.38Å | Aromatic |
| C4A | C8A | doub | 1.41Å | 1.38Å | Aromatic |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| O10 | PA | sing | 1.61Å | 1.56Å | |
| PA | O1P | doub | 1.48Å | 1.49Å | |
| PA | O2P | sing | 1.61Å | 1.48Å | |
| PA | O3P | sing | 1.61Å | 1.61Å | |
| 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) |
| C6 | N5 | C4A | 121.9° | 119.6° |
| N5 | C6 | C7 | 122.4° | 120.5° |
| N5 | C6 | C9 | 117.6° | 119.7° |
| N5 | C4A | C4 | 122.6° | 121.8° |
| N5 | C4A | C8A | 117.0° | 120.2° |
| C7 | C6 | C9 | 119.6° | 119.8° |
| C6 | C7 | N8 | 114.8° | 120.7° |
| C6 | C7 | H7 | 124.2° | 119.7° |
| C6 | C9 | O10 | 98.4° | 109.5° |
| C6 | C9 | H91 | 116.5° | 109.5° |
| C6 | C9 | H92 | 116.5° | 109.5° |
| N8 | C7 | H7 | 121.0° | 119.6° |
| C7 | N8 | C8A | 118.3° | 119.6° |
| N8 | C8A | N1 | 117.1° | 121.5° |
| N8 | C8A | C4A | 125.4° | 119.4° |
| C2 | N1 | C8A | 119.3° | 121.7° |
| N1 | C2 | N2 | 113.2° | 118.4° |
| N1 | C2 | N3 | 122.8° | 123.1° |
| N1 | C8A | C4A | 117.5° | 119.2° |
| N2 | C2 | N3 | 124.0° | 118.4° |
| C2 | N2 | HN21 | 113.3° | 120.0° |
| C2 | N2 | HN22 | 110.8° | 120.0° |
| C2 | N3 | C4 | 118.2° | 120.4° |
| C2 | N3 | HN3 | 121.1° | 119.8° |
| HN21 | N2 | HN22 | 110.8° | 120.0° |
| C4 | N3 | HN3 | 120.7° | 119.7° |
| N3 | C4 | O4 | 119.1° | 121.3° |
| N3 | C4 | C4A | 121.9° | 117.5° |
| O4 | C4 | C4A | 118.9° | 121.2° |
| C4 | C4A | C8A | 120.3° | 118.0° |
| O10 | C9 | H91 | 116.4° | 109.4° |
| O10 | C9 | H92 | 116.5° | 109.4° |
| C9 | O10 | PA | 126.6° | 106.9° |
| H91 | C9 | H92 | 93.9° | 109.5° |
| O10 | PA | O1P | 112.0° | 109.5° |
| O10 | PA | O2P | 106.7° | 109.5° |
| O10 | PA | O3P | 105.1° | 109.4° |
| O1P | PA | O2P | 114.4° | 109.5° |
| O1P | PA | O3P | 108.4° | 109.4° |
| O2P | PA | O3P | 109.8° | 109.4° |
| PA | O2P | HOP2 | 106.7° | 106.8° |
| PA | O3P | HOP3 | 105.1° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C7 | C9 | 173.4° | 179.9° |
| N5 | C6 | C7 | N8 | 1.2° | 0.0° |
| N5 | C6 | C7 | H7 | 178.7° | 180.0° |
| C6 | N5 | C4A | C4 | 178.6° | 180.0° |
| C6 | N5 | C4A | C8A | 0.1° | 0.1° |
| N5 | C6 | C9 | O10 | 101.0° | 180.0° |
| N5 | C6 | C9 | H91 | 133.8° | 60.0° |
| N5 | C6 | C9 | H92 | 24.3° | 60.0° |
| C4A | N5 | C6 | C7 | 0.4° | 0.0° |
| C4A | N5 | C6 | C9 | 174.0° | 180.0° |
| N5 | C4A | C8A | N8 | 0.6° | 0.1° |
| N5 | C4A | C8A | N1 | 179.5° | 180.0° |
| N5 | C4A | C4 | N3 | 179.0° | 179.9° |
| N5 | C4A | C4 | O4 | 0.6° | 0.0° |
| N5 | C4A | C4 | C8A | 178.5° | 180.0° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C8A | 1.7° | 0.0° |
| C7 | C6 | C9 | O10 | 72.8° | 0.1° |
| C7 | C6 | C9 | H91 | 52.5° | 120.0° |
| C7 | C6 | C9 | H92 | 162.0° | 119.9° |
| C9 | C6 | C7 | N8 | 174.6° | 180.0° |
| C9 | C6 | C7 | H7 | 5.3° | 0.0° |
| C6 | C9 | O10 | H91 | 125.3° | 120.0° |
| C6 | C9 | O10 | H92 | 125.3° | 120.0° |
| C6 | C9 | H91 | H92 | 122.3° | 120.1° |
| C6 | C9 | O10 | PA | 171.2° | 180.0° |
| C7 | N8 | C8A | N1 | 178.6° | 180.0° |
| C7 | N8 | C8A | C4A | 1.5° | 0.1° |
| H7 | C7 | N8 | C8A | 178.3° | 180.0° |
| N8 | C8A | N1 | C2 | 179.5° | 180.0° |
| N8 | C8A | N1 | C4A | 179.9° | 180.0° |
| N8 | C8A | C4A | C4 | 179.2° | 179.9° |
| N1 | C2 | N2 | N3 | 179.5° | 179.7° |
| N1 | C2 | N2 | HN21 | 180.0° | 0.0° |
| N1 | C2 | N2 | HN22 | 54.8° | 179.7° |
| N1 | C2 | N3 | C4 | 0.4° | 0.5° |
| N1 | C2 | N3 | HN3 | 179.5° | 179.8° |
| C2 | N1 | C8A | C4A | 0.6° | 0.0° |
| C8A | N1 | C2 | N2 | 179.5° | 180.0° |
| C8A | N1 | C2 | N3 | 0.0° | 0.3° |
| N1 | C8A | C4A | C4 | 0.9° | 0.0° |
| C2 | N2 | HN21 | HN22 | 125.2° | 179.8° |
| N2 | C2 | N3 | C4 | 179.1° | 179.8° |
| N2 | C2 | N3 | HN3 | 1.0° | 0.1° |
| N3 | C2 | N2 | HN21 | 0.5° | 179.7° |
| N3 | C2 | N2 | HN22 | 125.7° | 0.6° |
| C2 | N3 | C4 | HN3 | 179.9° | 179.7° |
| C2 | N3 | C4 | O4 | 179.8° | 179.8° |
| C2 | N3 | C4 | C4A | 0.1° | 0.4° |
| N3 | C4 | O4 | C4A | 179.6° | 179.8° |
| N3 | C4 | C4A | C8A | 0.5° | 0.1° |
| HN3 | N3 | C4 | O4 | 0.2° | 0.1° |
| HN3 | N3 | C4 | C4A | 179.8° | 179.9° |
| O4 | C4 | C4A | C8A | 179.1° | 180.0° |
| O10 | C9 | H91 | H92 | 122.2° | 119.9° |
| C9 | O10 | PA | O1P | 153.8° | 59.9° |
| C9 | O10 | PA | O2P | 80.3° | 180.0° |
| C9 | O10 | PA | O3P | 36.4° | 60.0° |
| H91 | C9 | O10 | PA | 45.9° | 60.0° |
| H92 | C9 | O10 | PA | 63.5° | 60.0° |
| O10 | PA | O1P | O2P | 121.6° | 120.1° |
| O10 | PA | O1P | O3P | 115.5° | 120.0° |
| O10 | PA | O2P | O3P | 113.4° | 120.0° |
| O10 | PA | O2P | HOP2 | 180.0° | 180.0° |
| O10 | PA | O3P | HOP3 | 180.0° | 60.0° |
| O1P | PA | O2P | O3P | 122.1° | 120.0° |
| O1P | PA | O2P | HOP2 | 55.6° | 59.9° |
| O1P | PA | O3P | HOP3 | 60.1° | 180.0° |
| O2P | PA | O3P | HOP3 | 65.5° | 60.0° |
| O3P | PA | O2P | HOP2 | 66.6° | 60.0° |
