69P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.42Å | |
| N6 | CBX | sing | 1.47Å | 1.50Å | |
| N6 | CBY | sing | 1.47Å | 1.50Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| CBV | CBX | sing | 1.53Å | 1.54Å | |
| CBV | NDM | sing | 1.47Å | 1.49Å | |
| CBW | CBY | sing | 1.53Å | 1.53Å | |
| CBW | NDM | sing | 1.47Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| CBV | HBV | sing | 1.09Å | 1.10Å | |
| CBV | HBVA | sing | 1.09Å | 1.10Å | |
| CBW | HBW | sing | 1.09Å | 1.10Å | |
| CBW | HBWA | sing | 1.09Å | 1.10Å | |
| CBX | HBX | sing | 1.09Å | 1.10Å | |
| CBX | HBXA | sing | 1.09Å | 1.10Å | |
| CBY | HBY | sing | 1.09Å | 1.10Å | |
| CBY | HBYA | sing | 1.09Å | 1.10Å | |
| NDM | HNDM | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 121.2° |
| N1 | C2 | N3 | 121.6° | 122.4° |
| N1 | C2 | H2 | 119.2° | 118.8° |
| N1 | C6 | C5 | 118.1° | 118.4° |
| N1 | C6 | N6 | 117.7° | 120.8° |
| C2 | N3 | C4 | 120.2° | 120.7° |
| N3 | C2 | H2 | 119.2° | 118.8° |
| N3 | C4 | C5 | 120.2° | 119.1° |
| N3 | C4 | N9 | 132.3° | 135.0° |
| C5 | C4 | N9 | 107.5° | 105.9° |
| C4 | C5 | C6 | 118.4° | 118.1° |
| C4 | C5 | N7 | 106.6° | 107.2° |
| C4 | N9 | C8 | 108.5° | 107.5° |
| C4 | N9 | HN9 | 125.7° | 126.2° |
| C6 | C5 | N7 | 135.0° | 134.7° |
| C5 | C6 | N6 | 124.1° | 120.8° |
| C5 | N7 | C8 | 108.7° | 109.4° |
| C6 | N6 | CBX | 116.5° | 111.0° |
| C6 | N6 | CBY | 119.8° | 111.0° |
| CBX | N6 | CBY | 122.7° | 110.9° |
| N6 | CBX | CBV | 113.0° | 109.4° |
| N6 | CBX | HBX | 108.3° | 109.5° |
| N6 | CBX | HBXA | 108.3° | 109.4° |
| N6 | CBY | CBW | 113.3° | 109.4° |
| N6 | CBY | HBY | 108.2° | 109.5° |
| N6 | CBY | HBYA | 108.2° | 109.5° |
| N7 | C8 | N9 | 108.7° | 110.0° |
| N7 | C8 | H8 | 125.6° | 125.0° |
| N9 | C8 | H8 | 125.7° | 125.0° |
| C8 | N9 | HN9 | 125.8° | 126.3° |
| CBX | CBV | NDM | 106.8° | 109.3° |
| CBX | CBV | HBV | 110.4° | 109.5° |
| CBX | CBV | HBVA | 110.4° | 109.5° |
| CBV | CBX | HBX | 108.3° | 109.5° |
| CBV | CBX | HBXA | 108.3° | 109.5° |
| CBV | NDM | CBW | 118.0° | 110.9° |
| NDM | CBV | HBV | 110.4° | 109.5° |
| NDM | CBV | HBVA | 110.4° | 109.5° |
| CBV | NDM | HNDM | 106.7° | 111.0° |
| CBY | CBW | NDM | 109.1° | 109.3° |
| CBY | CBW | HBW | 109.6° | 109.5° |
| CBY | CBW | HBWA | 109.6° | 109.5° |
| CBW | CBY | HBY | 108.3° | 109.4° |
| CBW | CBY | HBYA | 108.2° | 109.5° |
| NDM | CBW | HBW | 109.6° | 109.5° |
| NDM | CBW | HBWA | 109.6° | 109.5° |
| CBW | NDM | HNDM | 106.7° | 111.0° |
| HBV | CBV | HBVA | 108.5° | 109.6° |
| HBW | CBW | HBWA | 109.3° | 109.5° |
| HBX | CBX | HBXA | 110.6° | 109.5° |
| HBY | CBY | HBYA | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 1.3° | 0.1° |
| C2 | N1 | C6 | N6 | 179.4° | 180.0° |
| C6 | N1 | C2 | N3 | 0.9° | 0.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.1° |
| N1 | C6 | C5 | N6 | 178.0° | 179.9° |
| N1 | C6 | C5 | N7 | 179.8° | 180.0° |
| N1 | C6 | N6 | CBX | 0.0° | 0.0° |
| N1 | C6 | N6 | CBY | 168.8° | 123.8° |
| C6 | N1 | C2 | H2 | 179.1° | 179.9° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| N3 | C4 | C5 | N9 | 179.7° | 179.9° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| N3 | C4 | C5 | N7 | 179.3° | 180.0° |
| N3 | C4 | N9 | C8 | 179.5° | 180.0° |
| C4 | N3 | C2 | H2 | 179.9° | 179.9° |
| N3 | C4 | N9 | HN9 | 0.5° | 0.1° |
| C4 | C5 | C6 | N7 | 179.0° | 179.9° |
| C4 | C5 | C6 | N6 | 178.7° | 180.0° |
| C4 | C5 | N7 | C8 | 0.5° | 0.1° |
| C5 | C4 | N9 | C8 | 0.1° | 0.1° |
| C5 | C4 | N9 | HN9 | 179.9° | 180.0° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.4° | 0.1° |
| C4 | N9 | C8 | N7 | 0.2° | 0.0° |
| C4 | N9 | C8 | HN9 | 180.0° | 179.9° |
| C4 | N9 | C8 | H8 | 179.8° | 180.0° |
| C5 | C6 | N6 | CBX | 178.0° | 179.9° |
| C5 | C6 | N6 | CBY | 9.2° | 56.1° |
| C6 | C5 | N7 | C8 | 179.6° | 179.9° |
| N7 | C5 | C6 | N6 | 2.3° | 0.1° |
| C5 | N7 | C8 | N9 | 0.5° | 0.0° |
| C5 | N7 | C8 | H8 | 179.5° | 180.0° |
| C6 | N6 | CBX | CBY | 168.4° | 123.9° |
| C6 | N6 | CBX | CBV | 158.0° | 176.8° |
| C6 | N6 | CBY | CBW | 161.2° | 176.8° |
| C6 | N6 | CBX | HBX | 82.0° | 63.2° |
| C6 | N6 | CBX | HBXA | 38.0° | 56.8° |
| C6 | N6 | CBY | HBY | 41.2° | 56.9° |
| C6 | N6 | CBY | HBYA | 78.8° | 63.3° |
| N6 | CBX | CBV | HBX | 120.0° | 120.0° |
| N6 | CBX | CBV | HBXA | 120.0° | 119.9° |
| N6 | CBX | CBV | NDM | 44.0° | 58.4° |
| CBX | N6 | CBY | CBW | 30.7° | 59.3° |
| N6 | CBX | CBV | HBV | 164.0° | 178.3° |
| N6 | CBX | CBV | HBVA | 76.1° | 61.5° |
| N6 | CBX | HBX | HBXA | 118.6° | 120.0° |
| CBX | N6 | CBY | HBY | 150.7° | 179.2° |
| CBX | N6 | CBY | HBYA | 89.3° | 60.6° |
| CBY | N6 | CBX | CBV | 33.6° | 59.3° |
| N6 | CBY | CBW | HBY | 120.0° | 119.9° |
| N6 | CBY | CBW | HBYA | 120.0° | 120.0° |
| N6 | CBY | CBW | NDM | 39.2° | 58.4° |
| N6 | CBY | CBW | HBW | 80.8° | 61.5° |
| N6 | CBY | CBW | HBWA | 159.2° | 178.4° |
| CBY | N6 | CBX | HBX | 86.4° | 60.7° |
| CBY | N6 | CBX | HBXA | 153.6° | 179.3° |
| N6 | CBY | HBY | HBYA | 118.4° | 120.1° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | HN9 | 179.8° | 179.9° |
| CBX | CBV | NDM | HBV | 120.0° | 119.9° |
| CBX | CBV | NDM | HBVA | 120.0° | 119.9° |
| CBX | CBV | NDM | CBW | 62.2° | 59.3° |
| CBX | CBV | HBV | HBVA | 121.1° | 120.1° |
| CBV | CBX | HBX | HBXA | 118.6° | 120.1° |
| CBX | CBV | NDM | HNDM | 57.8° | 64.5° |
| CBV | NDM | CBW | CBY | 60.2° | 59.3° |
| CBV | NDM | CBW | HNDM | 120.0° | 123.9° |
| NDM | CBV | HBV | HBVA | 121.1° | 120.1° |
| CBV | NDM | CBW | HBW | 59.8° | 60.6° |
| CBV | NDM | CBW | HBWA | 179.8° | 179.3° |
| NDM | CBV | CBX | HBX | 76.1° | 61.6° |
| NDM | CBV | CBX | HBXA | 164.0° | 178.4° |
| CBY | CBW | NDM | HBW | 120.0° | 120.0° |
| CBY | CBW | NDM | HBWA | 120.0° | 120.0° |
| CBY | CBW | HBW | HBWA | 120.2° | 120.1° |
| CBW | CBY | HBY | HBYA | 118.5° | 120.0° |
| CBY | CBW | NDM | HNDM | 59.8° | 64.6° |
| CBW | NDM | CBV | HBV | 177.8° | 179.3° |
| CBW | NDM | CBV | HBVA | 57.8° | 60.6° |
| NDM | CBW | HBW | HBWA | 120.1° | 120.0° |
| NDM | CBW | CBY | HBY | 159.3° | 178.3° |
| NDM | CBW | CBY | HBYA | 80.8° | 61.6° |
| H8 | C8 | N9 | HN9 | 0.2° | 0.1° |
| HBV | CBV | CBX | HBX | 44.0° | 58.4° |
| HBV | CBV | CBX | HBXA | 76.0° | 61.7° |
| HBV | CBV | NDM | HNDM | 62.2° | 55.4° |
| HBVA | CBV | CBX | HBX | 163.9° | 178.5° |
| HBVA | CBV | CBX | HBXA | 44.0° | 58.4° |
| HBVA | CBV | NDM | HNDM | 177.8° | 175.5° |
| HBW | CBW | CBY | HBY | 39.2° | 58.4° |
| HBW | CBW | CBY | HBYA | 159.2° | 178.5° |
| HBW | CBW | NDM | HNDM | 179.8° | 175.5° |
| HBWA | CBW | CBY | HBY | 80.8° | 61.7° |
| HBWA | CBW | CBY | HBYA | 39.2° | 58.3° |
| HBWA | CBW | NDM | HNDM | 60.2° | 55.4° |
