PNX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.51Å | 1.53Å | |
| CAA | HAA1 | sing | 1.09Å | 1.11Å | |
| CAA | HAA2 | sing | 1.09Å | 1.11Å | |
| CAA | HAA3 | sing | 1.09Å | 1.11Å | |
| CAM | OAD | doub | 1.21Å | 1.23Å | |
| CAM | CAJ | sing | 1.51Å | 1.53Å | |
| CAJ | CAH | sing | 1.53Å | 1.53Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.12Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.11Å | |
| CAH | CAI | sing | 1.53Å | 1.53Å | |
| CAH | HAH1 | sing | 1.09Å | 1.11Å | |
| CAH | HAH2 | sing | 1.09Å | 1.11Å | |
| CAI | CAK | sing | 1.53Å | 1.53Å | |
| CAI | HAI1 | sing | 1.09Å | 1.11Å | |
| CAI | HAI2 | sing | 1.09Å | 1.12Å | |
| CAK | N1 | sing | 1.46Å | 1.48Å | |
| CAK | HAK1 | sing | 1.09Å | 1.11Å | |
| CAK | HAK2 | sing | 1.09Å | 1.11Å | |
| N1 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.40Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | CAB | sing | 1.47Å | 1.48Å | |
| N7 | C8 | sing | 1.35Å | 1.33Å | Aromatic |
| CAB | HAB1 | sing | 1.09Å | 1.11Å | |
| CAB | HAB2 | sing | 1.09Å | 1.11Å | |
| CAB | HAB3 | sing | 1.09Å | 1.11Å | |
| C8 | N9 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C4 | sing | 1.34Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | CAC | sing | 1.46Å | 1.48Å | |
| N3 | C2 | sing | 1.35Å | 1.40Å | Aromatic |
| CAC | HAC1 | sing | 1.09Å | 1.12Å | |
| CAC | HAC2 | sing | 1.09Å | 1.11Å | |
| CAC | HAC3 | sing | 1.09Å | 1.11Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAA | HAA1 | 119.6° | 109.5° |
| CAM | CAA | HAA2 | 108.5° | 109.5° |
| CAM | CAA | HAA3 | 108.5° | 109.5° |
| CAA | CAM | OAD | 119.7° | 120.0° |
| CAA | CAM | CAJ | 119.3° | 120.0° |
| HAA1 | CAA | HAA2 | 108.5° | 109.5° |
| HAA1 | CAA | HAA3 | 108.6° | 109.4° |
| HAA2 | CAA | HAA3 | 101.5° | 109.5° |
| OAD | CAM | CAJ | 121.1° | 120.0° |
| CAM | CAJ | CAH | 113.3° | 109.4° |
| CAM | CAJ | HAJ1 | 110.8° | 109.4° |
| CAM | CAJ | HAJ2 | 110.8° | 109.5° |
| CAH | CAJ | HAJ1 | 110.7° | 109.5° |
| CAH | CAJ | HAJ2 | 110.8° | 109.5° |
| CAJ | CAH | CAI | 114.2° | 109.4° |
| CAJ | CAH | HAH1 | 110.5° | 109.5° |
| CAJ | CAH | HAH2 | 110.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 99.5° | 109.5° |
| CAI | CAH | HAH1 | 110.4° | 109.5° |
| CAI | CAH | HAH2 | 110.4° | 109.5° |
| CAH | CAI | CAK | 109.6° | 109.5° |
| CAH | CAI | HAI1 | 112.2° | 109.5° |
| CAH | CAI | HAI2 | 112.2° | 109.5° |
| HAH1 | CAH | HAH2 | 99.8° | 109.5° |
| CAK | CAI | HAI1 | 112.1° | 109.4° |
| CAK | CAI | HAI2 | 112.1° | 109.5° |
| CAI | CAK | N1 | 112.8° | 109.4° |
| CAI | CAK | HAK1 | 111.0° | 109.4° |
| CAI | CAK | HAK2 | 111.0° | 109.4° |
| HAI1 | CAI | HAI2 | 98.2° | 109.5° |
| N1 | CAK | HAK1 | 111.0° | 109.5° |
| N1 | CAK | HAK2 | 111.0° | 109.5° |
| CAK | N1 | C6 | 120.7° | 119.5° |
| CAK | N1 | C2 | 119.4° | 119.5° |
| HAK1 | CAK | HAK2 | 99.4° | 109.5° |
| C6 | N1 | C2 | 119.9° | 121.0° |
| N1 | C6 | O6 | 119.8° | 120.4° |
| N1 | C6 | C5 | 120.3° | 119.2° |
| N1 | C2 | N3 | 119.5° | 121.7° |
| N1 | C2 | O2 | 119.8° | 119.2° |
| O6 | C6 | C5 | 119.9° | 120.4° |
| C6 | C5 | N7 | 134.5° | 134.5° |
| C6 | C5 | C4 | 119.8° | 119.2° |
| N7 | C5 | C4 | 105.7° | 106.3° |
| C5 | N7 | CAB | 126.1° | 126.6° |
| C5 | N7 | C8 | 110.1° | 107.0° |
| C5 | C4 | N9 | 107.5° | 107.2° |
| C5 | C4 | N3 | 120.5° | 118.9° |
| CAB | N7 | C8 | 123.8° | 126.5° |
| N7 | CAB | HAB1 | 126.1° | 109.5° |
| N7 | CAB | HAB2 | 106.3° | 109.4° |
| N7 | CAB | HAB3 | 106.3° | 109.5° |
| N7 | C8 | N9 | 107.8° | 109.7° |
| N7 | C8 | H8 | 126.1° | 125.2° |
| HAB1 | CAB | HAB2 | 106.4° | 109.5° |
| HAB1 | CAB | HAB3 | 106.4° | 109.5° |
| HAB2 | CAB | HAB3 | 103.1° | 109.4° |
| N9 | C8 | H8 | 126.1° | 125.2° |
| C8 | N9 | C4 | 108.9° | 109.8° |
| N9 | C4 | N3 | 132.0° | 133.9° |
| C4 | N3 | CAC | 119.6° | 120.0° |
| C4 | N3 | C2 | 119.9° | 120.1° |
| CAC | N3 | C2 | 120.5° | 119.9° |
| N3 | CAC | HAC1 | 119.6° | 109.5° |
| N3 | CAC | HAC2 | 108.6° | 109.5° |
| N3 | CAC | HAC3 | 108.6° | 109.5° |
| N3 | C2 | O2 | 120.5° | 119.2° |
| HAC1 | CAC | HAC2 | 108.5° | 109.5° |
| HAC1 | CAC | HAC3 | 108.5° | 109.5° |
| HAC2 | CAC | HAC3 | 101.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAA | HAA1 | HAA2 | 125.2° | 120.0° |
| CAM | CAA | HAA1 | HAA3 | 125.2° | 120.0° |
| CAM | CAA | HAA2 | HAA3 | 114.2° | 120.0° |
| CAA | CAM | OAD | CAJ | 179.0° | 180.0° |
| CAA | CAM | CAJ | CAH | 176.4° | 180.0° |
| CAA | CAM | CAJ | HAJ1 | 58.4° | 60.1° |
| CAA | CAM | CAJ | HAJ2 | 51.1° | 60.0° |
| HAA1 | CAA | HAA2 | HAA3 | 114.4° | 120.0° |
| HAA1 | CAA | CAM | OAD | 180.0° | 180.0° |
| HAA1 | CAA | CAM | CAJ | 1.0° | 0.0° |
| HAA2 | CAA | CAM | OAD | 54.8° | 60.0° |
| HAA2 | CAA | CAM | CAJ | 126.2° | 120.0° |
| HAA3 | CAA | CAM | OAD | 54.7° | 60.0° |
| HAA3 | CAA | CAM | CAJ | 124.3° | 120.0° |
| OAD | CAM | CAJ | CAH | 2.6° | 0.0° |
| OAD | CAM | CAJ | HAJ1 | 122.6° | 120.0° |
| OAD | CAM | CAJ | HAJ2 | 127.9° | 120.0° |
| CAM | CAJ | CAH | HAJ1 | 125.3° | 119.9° |
| CAM | CAJ | CAH | HAJ2 | 125.3° | 120.0° |
| CAM | CAJ | HAJ1 | HAJ2 | 116.7° | 120.1° |
| CAM | CAJ | CAH | CAI | 83.0° | 180.0° |
| CAM | CAJ | CAH | HAH1 | 151.7° | 60.0° |
| CAM | CAJ | CAH | HAH2 | 42.2° | 60.0° |
| CAH | CAJ | HAJ1 | HAJ2 | 116.6° | 120.0° |
| CAJ | CAH | CAI | HAH1 | 125.3° | 120.0° |
| CAJ | CAH | CAI | HAH2 | 125.3° | 120.0° |
| CAJ | CAH | HAH1 | HAH2 | 116.4° | 120.0° |
| CAJ | CAH | CAI | CAK | 175.6° | 180.0° |
| CAJ | CAH | CAI | HAI1 | 50.3° | 60.0° |
| CAJ | CAH | CAI | HAI2 | 59.2° | 60.0° |
| HAJ1 | CAJ | CAH | CAI | 42.2° | 60.1° |
| HAJ1 | CAJ | CAH | HAH1 | 83.0° | 180.0° |
| HAJ1 | CAJ | CAH | HAH2 | 167.5° | 59.9° |
| HAJ2 | CAJ | CAH | CAI | 151.6° | 60.0° |
| HAJ2 | CAJ | CAH | HAH1 | 26.4° | 60.0° |
| HAJ2 | CAJ | CAH | HAH2 | 83.1° | 179.9° |
| CAI | CAH | HAH1 | HAH2 | 116.3° | 120.0° |
| CAH | CAI | CAK | HAI1 | 125.3° | 120.0° |
| CAH | CAI | CAK | HAI2 | 125.3° | 120.0° |
| CAH | CAI | HAI1 | HAI2 | 118.2° | 120.1° |
| CAH | CAI | CAK | N1 | 166.4° | 180.0° |
| CAH | CAI | CAK | HAK1 | 41.2° | 60.0° |
| CAH | CAI | CAK | HAK2 | 68.3° | 60.0° |
| HAH1 | CAH | CAI | CAK | 59.2° | 60.0° |
| HAH1 | CAH | CAI | HAI1 | 175.6° | 180.0° |
| HAH1 | CAH | CAI | HAI2 | 66.0° | 60.0° |
| HAH2 | CAH | CAI | CAK | 50.3° | 60.0° |
| HAH2 | CAH | CAI | HAI1 | 75.0° | 59.9° |
| HAH2 | CAH | CAI | HAI2 | 175.5° | 180.0° |
| CAK | CAI | HAI1 | HAI2 | 118.0° | 119.9° |
| CAI | CAK | N1 | HAK1 | 125.2° | 120.0° |
| CAI | CAK | N1 | HAK2 | 125.3° | 119.9° |
| CAI | CAK | HAK1 | HAK2 | 116.9° | 119.9° |
| CAI | CAK | N1 | C6 | 98.9° | 90.0° |
| CAI | CAK | N1 | C2 | 83.6° | 90.0° |
| HAI1 | CAI | CAK | N1 | 68.3° | 60.0° |
| HAI1 | CAI | CAK | HAK1 | 166.5° | 180.0° |
| HAI1 | CAI | CAK | HAK2 | 57.0° | 60.0° |
| HAI2 | CAI | CAK | N1 | 41.1° | 60.0° |
| HAI2 | CAI | CAK | HAK1 | 84.1° | 60.0° |
| HAI2 | CAI | CAK | HAK2 | 166.4° | 180.0° |
| N1 | CAK | HAK1 | HAK2 | 116.9° | 120.1° |
| CAK | N1 | C6 | C2 | 177.5° | 179.9° |
| CAK | N1 | C6 | O6 | 2.0° | 0.1° |
| CAK | N1 | C6 | C5 | 177.7° | 179.7° |
| CAK | N1 | C2 | N3 | 176.8° | 180.0° |
| CAK | N1 | C2 | O2 | 6.7° | 0.1° |
| HAK1 | CAK | N1 | C6 | 135.9° | 29.9° |
| HAK1 | CAK | N1 | C2 | 41.7° | 150.0° |
| HAK2 | CAK | N1 | C6 | 26.4° | 150.0° |
| HAK2 | CAK | N1 | C2 | 151.2° | 29.9° |
| N1 | C6 | O6 | C5 | 179.7° | 179.6° |
| N1 | C6 | C5 | N7 | 176.7° | 179.6° |
| N1 | C6 | C5 | C4 | 0.8° | 0.6° |
| C6 | N1 | C2 | N3 | 0.8° | 0.1° |
| C6 | N1 | C2 | O2 | 175.7° | 180.0° |
| C2 | N1 | C6 | O6 | 179.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.3° |
| N1 | C2 | N3 | C4 | 1.1° | 0.0° |
| N1 | C2 | N3 | CAC | 178.2° | 180.0° |
| N1 | C2 | N3 | O2 | 176.5° | 179.9° |
| O6 | C6 | C5 | N7 | 3.6° | 0.7° |
| O6 | C6 | C5 | C4 | 178.9° | 179.8° |
| C6 | C5 | N7 | C4 | 177.8° | 179.1° |
| C6 | C5 | N7 | CAB | 2.1° | 0.7° |
| C6 | C5 | N7 | C8 | 177.8° | 179.5° |
| C6 | C5 | C4 | N9 | 178.4° | 179.7° |
| C6 | C5 | C4 | N3 | 0.5° | 0.5° |
| C5 | N7 | CAB | C8 | 180.0° | 179.7° |
| C5 | N7 | CAB | HAB1 | 180.0° | 90.3° |
| C5 | N7 | CAB | HAB2 | 54.7° | 29.8° |
| C5 | N7 | CAB | HAB3 | 54.7° | 149.7° |
| C5 | N7 | C8 | N9 | 0.1° | 0.2° |
| C5 | N7 | C8 | H8 | 180.0° | 179.8° |
| N7 | C5 | C4 | N9 | 0.2° | 0.4° |
| N7 | C5 | C4 | N3 | 177.7° | 179.8° |
| C4 | C5 | N7 | CAB | 179.9° | 179.8° |
| C4 | C5 | N7 | C8 | 0.1° | 0.4° |
| C5 | C4 | N9 | C8 | 0.3° | 0.3° |
| C5 | C4 | N9 | N3 | 177.6° | 179.7° |
| C5 | C4 | N3 | CAC | 178.8° | 179.7° |
| C5 | C4 | N3 | C2 | 0.5° | 0.3° |
| N7 | CAB | HAB1 | HAB2 | 125.2° | 120.0° |
| N7 | CAB | HAB1 | HAB3 | 125.3° | 120.0° |
| N7 | CAB | HAB2 | HAB3 | 111.7° | 119.9° |
| CAB | N7 | C8 | N9 | 180.0° | 180.0° |
| CAB | N7 | C8 | H8 | 0.0° | 0.0° |
| C8 | N7 | CAB | HAB1 | 0.0° | 90.0° |
| C8 | N7 | CAB | HAB2 | 125.3° | 150.0° |
| C8 | N7 | CAB | HAB3 | 125.3° | 30.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 111.8° | 120.0° |
| C8 | N9 | C4 | N3 | 177.3° | 180.0° |
| H8 | C8 | N9 | C4 | 179.8° | 180.0° |
| N9 | C4 | N3 | CAC | 3.9° | 0.0° |
| N9 | C4 | N3 | C2 | 176.8° | 180.0° |
| C4 | N3 | CAC | C2 | 179.3° | 180.0° |
| C4 | N3 | CAC | HAC1 | 180.0° | 90.0° |
| C4 | N3 | CAC | HAC2 | 54.8° | 149.9° |
| C4 | N3 | CAC | HAC3 | 54.7° | 30.0° |
| C4 | N3 | C2 | O2 | 175.4° | 180.0° |
| N3 | CAC | HAC1 | HAC2 | 125.3° | 120.1° |
| N3 | CAC | HAC1 | HAC3 | 125.3° | 120.0° |
| N3 | CAC | HAC2 | HAC3 | 114.3° | 119.9° |
| CAC | N3 | C2 | O2 | 5.3° | 0.0° |
| C2 | N3 | CAC | HAC1 | 0.7° | 90.0° |
| C2 | N3 | CAC | HAC2 | 124.5° | 30.1° |
| C2 | N3 | CAC | HAC3 | 126.0° | 150.0° |
| HAC1 | CAC | HAC2 | HAC3 | 114.2° | 120.0° |
