33P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.39Å | 1.44Å | 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 | 1.29Å | |
| C3 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C4A | sing | 1.51Å | 1.45Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4A | N7 | sing | 1.47Å | 1.28Å | |
| C4A | H4A1 | sing | 1.09Å | 1.12Å | |
| C4A | H4A2 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.48Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5A | O4A | sing | 1.43Å | 1.44Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.12Å | |
| O4A | PA | sing | 1.61Å | 1.59Å | |
| PA | O1A | doub | 1.48Å | 1.56Å | |
| PA | O2A | sing | 1.61Å | 1.57Å | |
| PA | O3A | sing | 1.61Å | 1.55Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O3A | HOA3 | sing | 0.97Å | 0.95Å | |
| PB | O1B | doub | 1.48Å | 1.53Å | |
| PB | O2B | sing | 1.61Å | 1.54Å | |
| PB | O3B | sing | 1.61Å | 1.54Å | |
| PB | O4B | sing | 1.61Å | 1.59Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| N7 | C8 | sing | 1.47Å | 1.44Å | |
| N7 | HN7 | sing | 1.01Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | O4B | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 128.0° | 121.7° |
| N1 | C2 | C2A | 120.3° | 119.6° |
| N1 | C2 | C3 | 115.9° | 120.7° |
| N1 | C6 | C5 | 117.5° | 120.9° |
| N1 | C6 | H6 | 119.7° | 119.5° |
| C2A | C2 | C3 | 123.8° | 119.7° |
| C2 | C2A | H2A1 | 108.3° | 109.5° |
| C2 | C2A | H2A2 | 120.3° | 109.5° |
| C2 | C2A | H2A3 | 108.3° | 109.5° |
| C2 | C3 | O3 | 119.0° | 120.4° |
| C2 | C3 | C4 | 118.1° | 119.1° |
| H2A1 | C2A | H2A2 | 108.3° | 109.4° |
| H2A1 | C2A | H2A3 | 101.6° | 109.5° |
| H2A2 | C2A | H2A3 | 108.4° | 109.4° |
| O3 | C3 | C4 | 122.9° | 120.5° |
| C3 | O3 | HO3 | 119.0° | 106.8° |
| C3 | C4 | C4A | 115.8° | 120.8° |
| C3 | C4 | C5 | 122.0° | 118.4° |
| C4A | C4 | C5 | 122.3° | 120.8° |
| C4 | C4A | N7 | 137.5° | 109.4° |
| C4 | C4A | H4A1 | 102.6° | 109.5° |
| C4 | C4A | H4A2 | 102.6° | 109.5° |
| C4 | C5 | C6 | 118.5° | 119.2° |
| C4 | C5 | C5A | 127.3° | 120.3° |
| N7 | C4A | H4A1 | 102.7° | 109.5° |
| N7 | C4A | H4A2 | 102.7° | 109.4° |
| C4A | N7 | C8 | 133.8° | 106.7° |
| C4A | N7 | HN7 | 103.8° | 106.7° |
| H4A1 | C4A | H4A2 | 105.6° | 109.5° |
| C6 | C5 | C5A | 114.2° | 120.4° |
| C5 | C6 | H6 | 122.8° | 119.6° |
| C5 | C5A | O4A | 108.3° | 109.4° |
| C5 | C5A | H5A1 | 112.6° | 109.5° |
| C5 | C5A | H5A2 | 112.7° | 109.5° |
| O4A | C5A | H5A1 | 112.6° | 109.4° |
| O4A | C5A | H5A2 | 112.6° | 109.5° |
| C5A | O4A | PA | 125.0° | 106.8° |
| H5A1 | C5A | H5A2 | 97.8° | 109.5° |
| O4A | PA | O1A | 106.8° | 109.5° |
| O4A | PA | O2A | 111.8° | 109.5° |
| O4A | PA | O3A | 107.7° | 109.5° |
| O1A | PA | O2A | 109.6° | 109.5° |
| O1A | PA | O3A | 108.7° | 109.5° |
| O2A | PA | O3A | 112.1° | 109.4° |
| PA | O2A | HOA2 | 111.8° | 106.8° |
| PA | O3A | HOA3 | 107.7° | 106.8° |
| O1B | PB | O2B | 111.1° | 109.4° |
| O1B | PB | O3B | 109.3° | 109.5° |
| O1B | PB | O4B | 107.7° | 109.5° |
| O2B | PB | O3B | 109.5° | 109.5° |
| O2B | PB | O4B | 110.1° | 109.5° |
| PB | O2B | HOB2 | 111.1° | 106.8° |
| O3B | PB | O4B | 108.9° | 109.5° |
| PB | O3B | HOB3 | 109.4° | 106.8° |
| PB | O4B | C9 | 115.7° | 106.8° |
| C8 | N7 | HN7 | 103.8° | 106.8° |
| N7 | C8 | C9 | 111.0° | 109.5° |
| N7 | C8 | H81 | 111.6° | 109.5° |
| N7 | C8 | H82 | 111.6° | 109.5° |
| C9 | C8 | H81 | 111.7° | 109.5° |
| C9 | C8 | H82 | 111.7° | 109.4° |
| C8 | C9 | O4B | 107.7° | 109.5° |
| C8 | C9 | C10 | 107.2° | 109.5° |
| C8 | C9 | H9 | 112.5° | 109.4° |
| H81 | C8 | H82 | 98.7° | 109.4° |
| O4B | C9 | C10 | 110.8° | 109.5° |
| O4B | C9 | H9 | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.5° | 109.5° |
| C9 | C10 | H101 | 113.0° | 109.4° |
| C9 | C10 | H102 | 107.2° | 109.5° |
| C9 | C10 | H103 | 113.0° | 109.5° |
| H101 | C10 | H102 | 113.0° | 109.5° |
| H101 | C10 | H103 | 97.4° | 109.4° |
| H102 | C10 | H103 | 113.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C2A | C3 | 178.9° | 180.0° |
| N1 | C2 | C2A | H2A1 | 54.7° | 89.9° |
| N1 | C2 | C2A | H2A2 | 180.0° | 30.0° |
| N1 | C2 | C2A | H2A3 | 54.7° | 150.0° |
| N1 | C2 | C3 | O3 | 179.7° | 179.9° |
| N1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | N1 | C6 | C5 | 1.4° | 0.3° |
| C2 | N1 | C6 | H6 | 178.6° | 179.9° |
| C6 | N1 | C2 | C2A | 179.8° | 180.0° |
| C6 | N1 | C2 | C3 | 1.2° | 0.0° |
| N1 | C6 | C5 | C4 | 1.3° | 0.5° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | C5A | 179.6° | 180.0° |
| C2 | C2A | H2A1 | H2A2 | 132.0° | 120.0° |
| C2 | C2A | H2A1 | H2A3 | 113.9° | 120.1° |
| C2 | C2A | H2A2 | H2A3 | 125.3° | 120.0° |
| C2A | C2 | C3 | O3 | 0.7° | 0.1° |
| C2A | C2 | C3 | C4 | 179.8° | 180.0° |
| C3 | C2 | C2A | H2A1 | 126.3° | 90.1° |
| C3 | C2 | C2A | H2A2 | 1.1° | 150.0° |
| C3 | C2 | C2A | H2A3 | 124.2° | 30.0° |
| C2 | C3 | O3 | C4 | 179.5° | 179.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C2 | C3 | C4 | C4A | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| H2A1 | C2A | H2A2 | H2A3 | 109.5° | 120.0° |
| O3 | C3 | C4 | C4A | 0.5° | 0.0° |
| O3 | C3 | C4 | C5 | 179.7° | 179.7° |
| C4 | C3 | O3 | HO3 | 0.5° | 90.0° |
| C3 | C4 | C4A | C5 | 179.2° | 179.7° |
| C3 | C4 | C4A | N7 | 24.7° | 90.0° |
| C3 | C4 | C4A | H4A1 | 150.0° | 29.9° |
| C3 | C4 | C4A | H4A2 | 100.6° | 150.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.5° |
| C3 | C4 | C5 | C5A | 179.9° | 180.0° |
| C4 | C4A | N7 | H4A1 | 125.3° | 120.0° |
| C4 | C4A | N7 | H4A2 | 125.3° | 120.0° |
| C4 | C4A | H4A1 | H4A2 | 107.2° | 120.1° |
| C4A | C4 | C5 | C6 | 179.8° | 179.8° |
| C4A | C4 | C5 | C5A | 0.8° | 0.3° |
| C4 | C4A | N7 | C8 | 179.0° | 179.9° |
| C4 | C4A | N7 | HN7 | 53.8° | 66.2° |
| C5 | C4 | C4A | N7 | 154.4° | 90.3° |
| C5 | C4 | C4A | H4A1 | 29.2° | 149.7° |
| C5 | C4 | C4A | H4A2 | 80.3° | 29.7° |
| C4 | C5 | C6 | C5A | 179.1° | 179.5° |
| C4 | C5 | C6 | H6 | 178.8° | 179.7° |
| C4 | C5 | C5A | O4A | 70.5° | 179.5° |
| C4 | C5 | C5A | H5A1 | 54.8° | 60.6° |
| C4 | C5 | C5A | H5A2 | 164.3° | 59.4° |
| N7 | C4A | H4A1 | H4A2 | 107.2° | 119.9° |
| C4A | N7 | C8 | HN7 | 125.3° | 113.8° |
| C4A | N7 | C8 | C9 | 178.5° | 180.0° |
| C4A | N7 | C8 | H81 | 53.3° | 59.9° |
| C4A | N7 | C8 | H82 | 56.2° | 60.0° |
| H4A1 | C4A | N7 | C8 | 55.7° | 59.9° |
| H4A1 | C4A | N7 | HN7 | 179.0° | 173.8° |
| H4A2 | C4A | N7 | C8 | 53.7° | 60.0° |
| H4A2 | C4A | N7 | HN7 | 71.5° | 53.8° |
| C6 | C5 | C5A | O4A | 108.6° | 0.0° |
| C6 | C5 | C5A | H5A1 | 126.2° | 119.9° |
| C6 | C5 | C5A | H5A2 | 16.7° | 120.0° |
| C5A | C5 | C6 | H6 | 0.4° | 0.2° |
| C5 | C5A | O4A | H5A1 | 125.3° | 120.0° |
| C5 | C5A | O4A | H5A2 | 125.3° | 120.0° |
| C5 | C5A | H5A1 | H5A2 | 118.6° | 120.0° |
| C5 | C5A | O4A | PA | 176.2° | 180.0° |
| O4A | C5A | H5A1 | H5A2 | 118.5° | 120.0° |
| C5A | O4A | PA | O1A | 113.9° | 60.0° |
| C5A | O4A | PA | O2A | 126.3° | 180.0° |
| C5A | O4A | PA | O3A | 2.7° | 60.0° |
| H5A1 | C5A | O4A | PA | 58.6° | 60.0° |
| H5A2 | C5A | O4A | PA | 50.9° | 60.0° |
| O4A | PA | O1A | O2A | 121.2° | 120.0° |
| O4A | PA | O1A | O3A | 115.9° | 120.0° |
| O4A | PA | O2A | O3A | 121.1° | 120.0° |
| O4A | PA | O2A | HOA2 | 180.0° | 179.9° |
| O4A | PA | O3A | HOA3 | 180.0° | 60.1° |
| O1A | PA | O2A | O3A | 120.7° | 120.0° |
| O1A | PA | O2A | HOA2 | 61.8° | 59.9° |
| O1A | PA | O3A | HOA3 | 64.7° | 179.9° |
| O2A | PA | O3A | HOA3 | 56.6° | 59.9° |
| O3A | PA | O2A | HOA2 | 58.9° | 60.1° |
| O1B | PB | O2B | O3B | 120.9° | 120.0° |
| O1B | PB | O2B | O4B | 119.3° | 120.0° |
| O1B | PB | O3B | O4B | 117.5° | 120.0° |
| O1B | PB | O2B | HOB2 | 180.0° | 60.0° |
| O1B | PB | O3B | HOB3 | 180.0° | 180.0° |
| O1B | PB | O4B | C9 | 178.3° | 60.0° |
| O2B | PB | O3B | O4B | 120.5° | 120.0° |
| O2B | PB | O3B | HOB3 | 58.0° | 60.0° |
| O2B | PB | O4B | C9 | 60.4° | 179.9° |
| O3B | PB | O2B | HOB2 | 59.1° | 60.0° |
| O3B | PB | O4B | C9 | 59.8° | 60.0° |
| O4B | PB | O2B | HOB2 | 60.7° | 180.0° |
| O4B | PB | O3B | HOB3 | 62.5° | 60.0° |
| PB | O4B | C9 | C8 | 146.6° | 120.0° |
| PB | O4B | C9 | C10 | 96.4° | 120.0° |
| PB | O4B | C9 | H9 | 24.2° | 0.0° |
| N7 | C8 | C9 | H81 | 125.3° | 120.1° |
| N7 | C8 | C9 | H82 | 125.2° | 120.0° |
| N7 | C8 | H81 | H82 | 117.5° | 120.0° |
| N7 | C8 | C9 | O4B | 56.0° | 60.0° |
| N7 | C8 | C9 | C10 | 175.3° | 179.9° |
| N7 | C8 | C9 | H9 | 64.2° | 60.0° |
| HN7 | N7 | C8 | C9 | 56.2° | 66.2° |
| HN7 | N7 | C8 | H81 | 178.5° | 173.7° |
| HN7 | N7 | C8 | H82 | 69.1° | 53.7° |
| C9 | C8 | H81 | H82 | 117.6° | 119.9° |
| C8 | C9 | O4B | C10 | 117.0° | 120.0° |
| C8 | C9 | O4B | H9 | 122.4° | 120.0° |
| C8 | C9 | C10 | H9 | 122.4° | 120.0° |
| C8 | C9 | C10 | H101 | 54.8° | 60.0° |
| C8 | C9 | C10 | H102 | 180.0° | 180.0° |
| C8 | C9 | C10 | H103 | 54.7° | 60.0° |
| H81 | C8 | C9 | O4B | 69.3° | 60.1° |
| H81 | C8 | C9 | C10 | 50.0° | 60.0° |
| H81 | C8 | C9 | H9 | 170.5° | 180.0° |
| H82 | C8 | C9 | O4B | 178.7° | 180.0° |
| H82 | C8 | C9 | C10 | 59.5° | 59.9° |
| H82 | C8 | C9 | H9 | 61.0° | 60.0° |
| O4B | C9 | C10 | H9 | 120.4° | 120.0° |
| O4B | C9 | C10 | H101 | 62.5° | 60.0° |
| O4B | C9 | C10 | H102 | 62.7° | 60.0° |
| O4B | C9 | C10 | H103 | 172.0° | 180.0° |
| C9 | C10 | H101 | H102 | 122.0° | 120.0° |
| C9 | C10 | H101 | H103 | 119.0° | 120.0° |
| C9 | C10 | H102 | H103 | 125.3° | 120.1° |
| H9 | C9 | C10 | H101 | 177.1° | 179.9° |
| H9 | C9 | C10 | H102 | 57.7° | 60.1° |
| H9 | C9 | C10 | H103 | 67.7° | 60.0° |
| H101 | C10 | H102 | H103 | 109.5° | 120.0° |
