PQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAC | C6 | sing | 1.38Å | 1.34Å | |
| CAJ | CAI | doub | 1.35Å | 1.33Å | Aromatic |
| CAJ | NAW | sing | 1.37Å | 1.32Å | Aromatic |
| CAI | CAT | sing | 1.41Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| NAW | CAL | sing | 1.46Å | 1.49Å | |
| NAW | CAU | sing | 1.38Å | 1.33Å | Aromatic |
| CAT | C5 | sing | 1.46Å | 1.36Å | Aromatic |
| CAT | CAU | doub | 1.40Å | 1.35Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAP | sing | 1.51Å | 1.40Å | |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| CAP | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAH | sing | 1.40Å | 1.34Å | Aromatic |
| CAE | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAK | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | NAA | sing | 1.40Å | 1.33Å | |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | NAB | sing | 1.38Å | 1.34Å | |
| C4 | N3 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | CAG | sing | 1.41Å | 1.39Å | Aromatic |
| CAH | CAG | doub | 1.36Å | 1.38Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAA | HAN | sing | 0.97Å | 1.00Å | |
| NAA | HAA | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAB | HAB | sing | 0.97Å | 1.00Å | |
| NAB | HAO | sing | 0.97Å | 1.00Å | |
| NAC | HAP | sing | 0.97Å | 1.00Å | |
| NAC | HAC | sing | 0.97Å | 1.00Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAC | C6 | C5 | 122.7° | 120.8° |
| NAC | C6 | N1 | 116.0° | 120.8° |
| C6 | NAC | HAP | 109.5° | 120.0° |
| C6 | NAC | HAC | 109.5° | 120.0° |
| CAI | CAJ | NAW | 108.2° | 109.4° |
| CAJ | CAI | CAT | 109.3° | 107.8° |
| CAJ | CAI | HAI | 125.3° | 126.1° |
| CAI | CAJ | HAJ | 125.9° | 125.3° |
| CAJ | NAW | CAL | 124.8° | 125.5° |
| CAJ | NAW | CAU | 107.7° | 108.9° |
| NAW | CAJ | HAJ | 125.9° | 125.3° |
| CAI | CAT | C5 | 134.5° | 134.3° |
| CAI | CAT | CAU | 105.5° | 106.9° |
| CAT | CAI | HAI | 125.4° | 126.1° |
| C5 | C6 | N1 | 121.2° | 118.4° |
| C6 | C5 | CAT | 126.8° | 122.5° |
| C6 | C5 | C4 | 114.6° | 118.6° |
| C6 | N1 | C2 | 121.6° | 121.3° |
| CAL | NAW | CAU | 127.4° | 125.6° |
| NAW | CAL | CAP | 113.9° | 109.5° |
| NAW | CAL | H1 | 108.3° | 109.4° |
| NAW | CAL | H2 | 108.3° | 109.4° |
| NAW | CAU | CAT | 109.2° | 106.9° |
| NAW | CAU | CAH | 128.4° | 133.1° |
| C5 | CAT | CAU | 120.0° | 118.8° |
| CAT | C5 | C4 | 118.7° | 118.9° |
| CAT | CAU | CAH | 122.4° | 120.0° |
| CAD | CAF | CAP | 120.1° | 120.2° |
| CAF | CAD | CAE | 120.2° | 120.1° |
| CAF | CAD | HAD | 119.9° | 120.0° |
| CAD | CAF | HAF | 119.9° | 119.9° |
| CAF | CAP | CAL | 121.4° | 120.0° |
| CAF | CAP | CAK | 119.6° | 120.1° |
| CAP | CAF | HAF | 119.9° | 119.9° |
| CAL | CAP | CAK | 119.1° | 119.9° |
| CAP | CAL | H1 | 108.4° | 109.5° |
| CAP | CAL | H2 | 108.4° | 109.5° |
| CAD | CAE | CAO | 120.0° | 119.9° |
| CAD | CAE | HAE | 120.0° | 120.1° |
| CAE | CAD | HAD | 119.9° | 120.0° |
| C5 | C4 | N3 | 121.5° | 118.7° |
| C5 | C4 | CAG | 120.6° | 119.5° |
| N1 | C2 | N3 | 119.3° | 122.7° |
| N1 | C2 | NAB | 120.4° | 118.7° |
| CAP | CAK | CAO | 120.4° | 120.0° |
| CAP | CAK | HAK | 119.8° | 120.0° |
| CAU | CAH | CAG | 120.3° | 121.7° |
| CAU | CAH | HAH | 119.8° | 119.2° |
| CAE | CAO | CAK | 119.7° | 119.8° |
| CAE | CAO | NAA | 119.9° | 120.1° |
| CAO | CAE | HAE | 120.0° | 120.0° |
| CAK | CAO | NAA | 120.3° | 120.1° |
| CAO | CAK | HAK | 119.8° | 120.0° |
| CAO | NAA | HAN | 109.5° | 120.0° |
| CAO | NAA | HAA | 109.4° | 120.0° |
| N3 | C2 | NAB | 120.3° | 118.6° |
| C2 | N3 | C4 | 121.7° | 120.4° |
| C2 | NAB | HAB | 109.5° | 120.0° |
| C2 | NAB | HAO | 109.5° | 120.0° |
| N3 | C4 | CAG | 117.9° | 121.8° |
| C4 | CAG | CAH | 118.0° | 121.0° |
| C4 | CAG | HAG | 121.0° | 119.5° |
| CAG | CAH | HAH | 119.8° | 119.1° |
| CAH | CAG | HAG | 121.0° | 119.5° |
| HAN | NAA | HAA | 109.4° | 120.0° |
| H1 | CAL | H2 | 109.5° | 109.5° |
| HAB | NAB | HAO | 109.5° | 120.1° |
| HAP | NAC | HAC | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAC | C6 | C5 | N1 | 179.9° | 180.0° |
| NAC | C6 | C5 | CAT | 0.1° | 0.0° |
| NAC | C6 | C5 | C4 | 179.6° | 180.0° |
| NAC | C6 | N1 | C2 | 179.6° | 179.9° |
| C6 | NAC | HAP | HAC | 120.0° | 180.0° |
| CAI | CAJ | NAW | HAJ | 180.0° | 179.6° |
| CAJ | CAI | CAT | HAI | 180.0° | 179.7° |
| CAI | CAJ | NAW | CAL | 179.1° | 179.9° |
| CAI | CAJ | NAW | CAU | 0.7° | 0.4° |
| CAJ | CAI | CAT | C5 | 179.9° | 179.8° |
| CAJ | CAI | CAT | CAU | 0.1° | 0.3° |
| NAW | CAJ | CAI | CAT | 0.4° | 0.4° |
| CAJ | NAW | CAL | CAU | 178.1° | 179.7° |
| CAJ | NAW | CAU | CAT | 0.7° | 0.2° |
| CAJ | NAW | CAL | CAP | 109.5° | 95.3° |
| CAJ | NAW | CAU | CAH | 179.8° | 179.8° |
| CAJ | NAW | CAL | H1 | 11.2° | 144.7° |
| CAJ | NAW | CAL | H2 | 129.9° | 24.7° |
| NAW | CAJ | CAI | HAI | 179.6° | 179.9° |
| CAI | CAT | C5 | C6 | 0.1° | 0.0° |
| CAI | CAT | CAU | NAW | 0.5° | 0.0° |
| CAI | CAT | C5 | CAU | 179.9° | 179.9° |
| CAI | CAT | C5 | C4 | 179.8° | 180.0° |
| CAI | CAT | CAU | CAH | 180.0° | 180.0° |
| CAT | CAI | CAJ | HAJ | 179.6° | 180.0° |
| C6 | C5 | CAT | C4 | 179.7° | 180.0° |
| C6 | C5 | CAT | CAU | 179.9° | 180.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.1° |
| C6 | C5 | C4 | N3 | 0.3° | 0.1° |
| C6 | C5 | C4 | CAG | 180.0° | 180.0° |
| C5 | C6 | NAC | HAP | 179.9° | 21.9° |
| C5 | C6 | NAC | HAC | 59.9° | 158.1° |
| N1 | C6 | C5 | CAT | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | N1 | C2 | N3 | 0.3° | 0.1° |
| C6 | N1 | C2 | NAB | 179.9° | 180.0° |
| N1 | C6 | NAC | HAP | 0.0° | 158.1° |
| N1 | C6 | NAC | HAC | 120.0° | 21.9° |
| CAL | NAW | CAU | CAT | 179.1° | 180.0° |
| NAW | CAL | CAP | CAF | 14.2° | 90.0° |
| NAW | CAL | CAP | H1 | 120.6° | 120.0° |
| NAW | CAL | CAP | H2 | 120.7° | 120.0° |
| NAW | CAL | CAP | CAK | 166.2° | 90.5° |
| CAL | NAW | CAU | CAH | 1.4° | 0.1° |
| NAW | CAL | H1 | H2 | 118.0° | 119.9° |
| CAL | NAW | CAJ | HAJ | 0.9° | 0.2° |
| NAW | CAU | CAT | C5 | 179.5° | 180.0° |
| NAW | CAU | CAT | CAH | 179.5° | 180.0° |
| CAU | NAW | CAL | CAP | 72.4° | 85.0° |
| NAW | CAU | CAH | CAG | 179.5° | 180.0° |
| CAU | NAW | CAL | H1 | 166.9° | 35.0° |
| CAU | NAW | CAL | H2 | 48.2° | 155.0° |
| NAW | CAU | CAH | HAH | 0.5° | 0.1° |
| CAU | NAW | CAJ | HAJ | 179.3° | 180.0° |
| C5 | CAT | CAU | CAH | 0.1° | 0.0° |
| CAT | C5 | C4 | N3 | 180.0° | 180.0° |
| CAT | C5 | C4 | CAG | 0.3° | 0.0° |
| C5 | CAT | CAI | HAI | 0.1° | 0.1° |
| CAU | CAT | C5 | C4 | 0.3° | 0.0° |
| CAT | CAU | CAH | CAG | 0.1° | 0.1° |
| CAT | CAU | CAH | HAH | 179.9° | 180.0° |
| CAU | CAT | CAI | HAI | 179.9° | 180.0° |
| CAD | CAF | CAP | HAF | 180.0° | 179.7° |
| CAD | CAF | CAP | CAL | 179.7° | 180.0° |
| CAF | CAD | CAE | HAD | 180.0° | 180.0° |
| CAD | CAF | CAP | CAK | 0.1° | 0.5° |
| CAF | CAD | CAE | CAO | 0.1° | 0.0° |
| CAF | CAD | CAE | HAE | 179.9° | 180.0° |
| CAF | CAP | CAL | CAK | 179.6° | 179.5° |
| CAP | CAF | CAD | CAE | 0.1° | 0.3° |
| CAF | CAP | CAK | CAO | 0.0° | 0.5° |
| CAF | CAP | CAK | HAK | 180.0° | 179.7° |
| CAP | CAF | CAD | HAD | 179.9° | 179.7° |
| CAF | CAP | CAL | H1 | 106.5° | 150.0° |
| CAF | CAP | CAL | H2 | 134.8° | 30.0° |
| CAL | CAP | CAK | CAO | 179.6° | 180.0° |
| CAL | CAP | CAK | HAK | 0.4° | 0.3° |
| CAL | CAP | CAF | HAF | 0.3° | 0.3° |
| CAP | CAL | H1 | H2 | 118.0° | 120.1° |
| CAD | CAE | CAO | HAE | 180.0° | 180.0° |
| CAD | CAE | CAO | CAK | 0.0° | 0.0° |
| CAD | CAE | CAO | NAA | 179.9° | 180.0° |
| CAE | CAD | CAF | HAF | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.4° | 0.1° |
| C5 | C4 | N3 | CAG | 179.7° | 180.0° |
| C5 | C4 | CAG | CAH | 0.1° | 0.1° |
| C5 | C4 | CAG | HAG | 179.9° | 180.0° |
| N1 | C2 | N3 | NAB | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.1° |
| N1 | C2 | NAB | HAB | 0.0° | 180.0° |
| N1 | C2 | NAB | HAO | 120.0° | 0.1° |
| CAP | CAK | CAO | CAE | 0.0° | 0.3° |
| CAP | CAK | CAO | HAK | 180.0° | 179.7° |
| CAP | CAK | CAO | NAA | 179.9° | 179.7° |
| CAK | CAP | CAF | HAF | 179.9° | 179.7° |
| CAK | CAP | CAL | H1 | 73.2° | 29.4° |
| CAK | CAP | CAL | H2 | 45.6° | 149.5° |
| CAU | CAH | CAG | C4 | 0.1° | 0.1° |
| CAU | CAH | CAG | HAH | 180.0° | 179.9° |
| CAU | CAH | CAG | HAG | 179.9° | 180.0° |
| CAE | CAO | CAK | NAA | 179.9° | 180.0° |
| CAE | CAO | CAK | HAK | 179.9° | 180.0° |
| CAE | CAO | NAA | HAN | 180.0° | 180.0° |
| CAE | CAO | NAA | HAA | 60.0° | 0.0° |
| CAO | CAE | CAD | HAD | 179.9° | 180.0° |
| CAK | CAO | NAA | HAN | 0.1° | 0.0° |
| CAK | CAO | NAA | HAA | 119.9° | 180.0° |
| CAK | CAO | CAE | HAE | 180.0° | 180.0° |
| NAA | CAO | CAK | HAK | 0.1° | 0.0° |
| CAO | NAA | HAN | HAA | 120.0° | 180.0° |
| NAA | CAO | CAE | HAE | 0.1° | 0.0° |
| C2 | N3 | C4 | CAG | 179.9° | 180.0° |
| N3 | C2 | NAB | HAB | 179.6° | 0.1° |
| N3 | C2 | NAB | HAO | 59.6° | 180.0° |
| NAB | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | NAB | HAB | HAO | 120.0° | 179.9° |
| N3 | C4 | CAG | CAH | 179.8° | 179.9° |
| N3 | C4 | CAG | HAG | 0.2° | 0.0° |
| C4 | CAG | CAH | HAG | 180.0° | 179.9° |
| C4 | CAG | CAH | HAH | 179.9° | 180.0° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
| HAD | CAD | CAF | HAF | 0.1° | 0.0° |
| HAH | CAH | CAG | HAG | 0.0° | 0.1° |
| HAI | CAI | CAJ | HAJ | 0.4° | 0.2° |
