PDP
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 | 1.37Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.49Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2A | H2A1 | sing | 1.09Å | 1.12Å | |
| C2A | H2A2 | sing | 1.09Å | 1.11Å | |
| C2A | H2A3 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.47Å | 1.50Å | |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C4A | O4A | doub | 1.21Å | 1.38Å | |
| C4A | H4A | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.46Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O5A | sing | 1.43Å | 1.47Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| O5A | PA | sing | 1.61Å | 1.63Å | |
| PA | O1A | doub | 1.48Å | 1.48Å | |
| PA | O3A | sing | 1.61Å | 1.67Å | |
| PA | O2A | sing | 1.61Å | 1.49Å | |
| O3A | PB | sing | 1.61Å | 1.66Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| PB | O1B | doub | 1.48Å | 1.49Å | |
| PB | O2B | sing | 1.61Å | 1.51Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.1° | 122.2° |
| N1 | C2 | C2A | 120.2° | 119.6° |
| N1 | C2 | C3 | 119.6° | 120.8° |
| N1 | C6 | C5 | 120.2° | 121.1° |
| N1 | C6 | H6 | 118.3° | 119.5° |
| C2A | C2 | C3 | 120.1° | 119.6° |
| C2 | C2A | H2A1 | 120.1° | 109.5° |
| C2 | C2A | H2A2 | 108.4° | 109.5° |
| C2 | C2A | H2A3 | 108.4° | 109.5° |
| C2 | C3 | O3 | 119.5° | 120.6° |
| C2 | C3 | C4 | 120.8° | 118.8° |
| H2A1 | C2A | H2A2 | 108.4° | 109.4° |
| H2A1 | C2A | H2A3 | 108.3° | 109.4° |
| H2A2 | C2A | H2A3 | 101.6° | 109.5° |
| O3 | C3 | C4 | 119.6° | 120.6° |
| C3 | O3 | HO3 | 119.5° | 106.8° |
| C3 | C4 | C4A | 121.3° | 121.0° |
| C3 | C4 | C5 | 120.3° | 118.1° |
| C4A | C4 | C5 | 118.4° | 120.9° |
| C4 | C4A | O4A | 117.8° | 120.0° |
| C4 | C4A | H4A | 125.0° | 120.0° |
| C4 | C5 | C6 | 118.0° | 119.0° |
| C4 | C5 | C5A | 121.1° | 120.6° |
| O4A | C4A | H4A | 117.2° | 120.0° |
| C6 | C5 | C5A | 120.0° | 120.5° |
| C5 | C6 | H6 | 121.5° | 119.4° |
| C5 | C5A | O5A | 106.1° | 109.5° |
| C5 | C5A | H5A1 | 113.5° | 109.5° |
| C5 | C5A | H5A2 | 113.5° | 109.5° |
| O5A | C5A | H5A1 | 113.5° | 109.5° |
| O5A | C5A | H5A2 | 113.5° | 109.4° |
| C5A | O5A | PA | 133.2° | 106.9° |
| H5A1 | C5A | H5A2 | 96.9° | 109.4° |
| O5A | PA | O1A | 102.3° | 109.5° |
| O5A | PA | O3A | 120.9° | 109.5° |
| O5A | PA | O2A | 111.1° | 109.4° |
| O1A | PA | O3A | 101.2° | 109.5° |
| O1A | PA | O2A | 113.4° | 109.4° |
| O3A | PA | O2A | 107.7° | 109.5° |
| PA | O3A | PB | 124.9° | 106.8° |
| PA | O2A | HOA2 | 111.1° | 106.7° |
| O3A | PB | O1B | 104.7° | 109.5° |
| O3A | PB | O2B | 109.1° | 109.5° |
| O3A | PB | O3B | 102.4° | 109.5° |
| O1B | PB | O2B | 115.4° | 109.5° |
| O1B | PB | O3B | 110.5° | 109.5° |
| O2B | PB | O3B | 113.5° | 109.4° |
| PB | O2B | HOB2 | 109.1° | 106.8° |
| PB | O3B | HOB3 | 102.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 176.9° | 179.7° |
| N1 | C2 | C2A | H2A1 | 180.0° | 90.0° |
| N1 | C2 | C2A | H2A2 | 54.7° | 150.1° |
| N1 | C2 | C2A | H2A3 | 54.8° | 30.0° |
| N1 | C2 | C3 | O3 | 176.3° | 180.0° |
| N1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | N1 | C6 | C5 | 1.3° | 0.0° |
| C2 | N1 | C6 | H6 | 178.6° | 180.0° |
| C6 | N1 | C2 | C2A | 177.3° | 180.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.3° |
| N1 | C6 | C5 | C4 | 2.9° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C5A | 172.4° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 125.3° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 125.2° | 120.0° |
| C2 | C2A | H2A2 | H2A3 | 114.0° | 120.0° |
| C2A | C2 | C3 | O3 | 6.7° | 0.3° |
| C2A | C2 | C3 | C4 | 177.3° | 179.7° |
| C3 | C2 | C2A | H2A1 | 3.0° | 90.3° |
| C3 | C2 | C2A | H2A2 | 128.3° | 29.7° |
| C3 | C2 | C2A | H2A3 | 122.1° | 149.7° |
| C2 | C3 | O3 | C4 | 176.0° | 179.5° |
| C2 | C3 | O3 | HO3 | 179.9° | 90.6° |
| C2 | C3 | C4 | C4A | 175.6° | 179.7° |
| C2 | C3 | C4 | C5 | 1.3° | 0.5° |
| H2A1 | C2A | H2A2 | H2A3 | 114.0° | 119.9° |
| O3 | C3 | C4 | C4A | 8.5° | 0.2° |
| O3 | C3 | C4 | C5 | 174.7° | 180.0° |
| C4 | C3 | O3 | HO3 | 4.1° | 89.9° |
| C3 | C4 | C4A | C5 | 176.9° | 179.8° |
| C3 | C4 | C4A | O4A | 26.1° | 0.2° |
| C3 | C4 | C4A | H4A | 154.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.8° | 0.3° |
| C3 | C4 | C5 | C5A | 172.3° | 179.8° |
| C4 | C4A | O4A | H4A | 179.9° | 180.0° |
| C4A | C4 | C5 | C6 | 174.1° | 179.9° |
| C4A | C4 | C5 | C5A | 4.7° | 0.0° |
| C5 | C4 | C4A | O4A | 150.8° | 180.0° |
| C5 | C4 | C4A | H4A | 29.1° | 0.0° |
| C4 | C5 | C6 | C5A | 169.6° | 180.0° |
| C4 | C5 | C6 | H6 | 177.1° | 180.0° |
| C4 | C5 | C5A | O5A | 118.0° | 180.0° |
| C4 | C5 | C5A | H5A1 | 116.7° | 60.0° |
| C4 | C5 | C5A | H5A2 | 7.3° | 60.0° |
| C6 | C5 | C5A | O5A | 51.3° | 0.1° |
| C6 | C5 | C5A | H5A1 | 74.0° | 120.1° |
| C6 | C5 | C5A | H5A2 | 176.5° | 120.0° |
| C5A | C5 | C6 | H6 | 7.5° | 0.0° |
| C5 | C5A | O5A | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O5A | H5A2 | 125.3° | 120.1° |
| C5 | C5A | H5A1 | H5A2 | 119.4° | 120.0° |
| C5 | C5A | O5A | PA | 179.3° | 180.0° |
| O5A | C5A | H5A1 | H5A2 | 119.4° | 119.9° |
| C5A | O5A | PA | O1A | 115.6° | 60.0° |
| C5A | O5A | PA | O3A | 133.3° | 180.0° |
| C5A | O5A | PA | O2A | 5.7° | 60.0° |
| H5A1 | C5A | O5A | PA | 55.4° | 60.0° |
| H5A2 | C5A | O5A | PA | 54.0° | 60.0° |
| O5A | PA | O1A | O3A | 125.3° | 120.1° |
| O5A | PA | O1A | O2A | 119.7° | 119.9° |
| O5A | PA | O3A | O2A | 129.1° | 120.0° |
| O5A | PA | O3A | PB | 57.4° | 180.0° |
| O5A | PA | O2A | HOA2 | 180.0° | 60.1° |
| O1A | PA | O3A | O2A | 119.2° | 119.9° |
| O1A | PA | O3A | PB | 169.1° | 60.0° |
| O1A | PA | O2A | HOA2 | 65.4° | 179.9° |
| O3A | PA | O2A | HOA2 | 45.6° | 60.0° |
| PA | O3A | PB | O1B | 79.7° | 60.0° |
| PA | O3A | PB | O2B | 44.4° | 180.0° |
| PA | O3A | PB | O3B | 164.9° | 60.0° |
| O2A | PA | O3A | PB | 71.7° | 60.0° |
| O3A | PB | O1B | O2B | 119.9° | 120.0° |
| O3A | PB | O1B | O3B | 109.6° | 120.0° |
| O3A | PB | O2B | O3B | 113.5° | 120.0° |
| O3A | PB | O2B | HOB2 | 180.0° | 180.0° |
| O3A | PB | O3B | HOB3 | 180.0° | 59.9° |
| O1B | PB | O2B | O3B | 129.0° | 120.0° |
| O1B | PB | O2B | HOB2 | 62.5° | 60.0° |
| O1B | PB | O3B | HOB3 | 68.9° | 180.0° |
| O2B | PB | O3B | HOB3 | 62.5° | 60.0° |
| O3B | PB | O2B | HOB2 | 66.5° | 60.0° |
