PFN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAP | sing | 1.38Å | 1.38Å | Aromatic |
| CAP | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | OAN | sing | 1.36Å | 1.35Å | |
| OAN | C2 | sing | 1.36Å | 1.36Å | |
| CAO | OAB | doub | 1.21Å | 1.25Å | |
| CAO | OAA | sing | 1.34Å | 1.27Å | |
| CAO | C13 | sing | 1.51Å | 1.56Å | |
| CAM | C13 | sing | 1.53Å | 1.52Å | |
| CAG | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | C13 | sing | 1.51Å | 1.54Å | |
| CAD | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| OAA | HAA | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAK | CAR | 117.4° | 119.9° |
| CAK | CAI | CAP | 120.9° | 120.1° |
| CAI | CAK | HAK | 121.3° | 120.0° |
| CAK | CAI | HAI | 119.6° | 120.0° |
| CAK | CAR | CAL | 122.0° | 119.9° |
| CAK | CAR | OAN | 119.1° | 120.1° |
| CAR | CAK | HAK | 121.3° | 120.1° |
| CAI | CAP | CAJ | 122.0° | 120.1° |
| CAP | CAI | HAI | 119.5° | 120.0° |
| CAI | CAP | HAP | 119.0° | 120.0° |
| CAP | CAJ | CAL | 118.1° | 120.0° |
| CAJ | CAP | HAP | 119.0° | 119.9° |
| CAP | CAJ | HAJ | 120.9° | 119.9° |
| CAJ | CAL | CAR | 119.5° | 120.0° |
| CAL | CAJ | HAJ | 120.9° | 120.0° |
| CAJ | CAL | HAL | 120.2° | 120.0° |
| CAL | CAR | OAN | 118.8° | 120.0° |
| CAR | CAL | HAL | 120.3° | 120.0° |
| CAR | OAN | C2 | 121.7° | 118.0° |
| OAN | C2 | CAG | 118.6° | 120.0° |
| OAN | C2 | CAH | 121.0° | 120.0° |
| OAB | CAO | OAA | 125.8° | 120.0° |
| OAB | CAO | C13 | 114.7° | 120.0° |
| OAA | CAO | C13 | 119.4° | 120.0° |
| CAO | OAA | HAA | 109.5° | 117.0° |
| CAO | C13 | CAM | 109.3° | 109.5° |
| CAO | C13 | CAE | 108.6° | 109.5° |
| CAO | C13 | H13 | 110.7° | 109.4° |
| CAM | C13 | CAE | 111.1° | 109.5° |
| CAM | C13 | H13 | 108.2° | 109.5° |
| C13 | CAM | HAM1 | 109.5° | 109.5° |
| C13 | CAM | HAM2 | 109.5° | 109.5° |
| C13 | CAM | HAM3 | 109.5° | 109.5° |
| CAE | CAG | C2 | 119.7° | 119.9° |
| CAG | CAE | CAD | 120.0° | 120.0° |
| CAG | CAE | C13 | 118.9° | 120.0° |
| CAE | CAG | HAG | 120.2° | 120.0° |
| CAG | C2 | CAH | 120.3° | 119.9° |
| C2 | CAG | HAG | 120.2° | 120.0° |
| CAD | CAE | C13 | 121.1° | 120.0° |
| CAE | CAD | CAF | 120.1° | 120.1° |
| CAE | CAD | HAD | 119.9° | 120.0° |
| CAE | C13 | H13 | 108.9° | 109.5° |
| CAD | CAF | CAH | 119.8° | 120.1° |
| CAF | CAD | HAD | 119.9° | 119.9° |
| CAD | CAF | HAF | 120.1° | 119.9° |
| CAF | CAH | C2 | 120.2° | 119.9° |
| CAH | CAF | HAF | 120.1° | 120.0° |
| CAF | CAH | HAH | 119.9° | 120.0° |
| C2 | CAH | HAH | 119.9° | 120.1° |
| HAM1 | CAM | HAM2 | 109.4° | 109.5° |
| HAM1 | CAM | HAM3 | 109.4° | 109.4° |
| HAM2 | CAM | HAM3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAK | CAR | HAK | 180.0° | 179.9° |
| CAK | CAI | CAP | HAI | 180.0° | 179.9° |
| CAK | CAI | CAP | CAJ | 0.3° | 0.0° |
| CAI | CAK | CAR | CAL | 0.2° | 0.0° |
| CAI | CAK | CAR | OAN | 177.1° | 179.7° |
| CAK | CAI | CAP | HAP | 179.7° | 179.9° |
| CAR | CAK | CAI | CAP | 0.2° | 0.0° |
| CAK | CAR | CAL | CAJ | 1.0° | 0.0° |
| CAK | CAR | CAL | OAN | 177.3° | 179.7° |
| CAK | CAR | OAN | C2 | 33.6° | 112.9° |
| CAR | CAK | CAI | HAI | 179.8° | 179.9° |
| CAK | CAR | CAL | HAL | 179.0° | 179.8° |
| CAI | CAP | CAJ | HAP | 180.0° | 180.0° |
| CAI | CAP | CAJ | CAL | 1.1° | 0.1° |
| CAP | CAI | CAK | HAK | 179.9° | 179.9° |
| CAI | CAP | CAJ | HAJ | 178.9° | 180.0° |
| CAP | CAJ | CAL | HAJ | 180.0° | 179.9° |
| CAP | CAJ | CAL | CAR | 1.4° | 0.1° |
| CAJ | CAP | CAI | HAI | 179.7° | 180.0° |
| CAP | CAJ | CAL | HAL | 178.6° | 179.8° |
| CAJ | CAL | CAR | HAL | 180.0° | 179.7° |
| CAJ | CAL | CAR | OAN | 176.3° | 179.7° |
| CAL | CAJ | CAP | HAP | 178.9° | 179.9° |
| CAL | CAR | OAN | C2 | 149.0° | 67.5° |
| CAL | CAR | CAK | HAK | 179.8° | 179.9° |
| CAR | CAL | CAJ | HAJ | 178.5° | 180.0° |
| CAR | OAN | C2 | CAG | 63.1° | 173.9° |
| CAR | OAN | C2 | CAH | 120.9° | 6.1° |
| OAN | CAR | CAK | HAK | 2.9° | 0.4° |
| OAN | CAR | CAL | HAL | 3.7° | 0.1° |
| OAN | C2 | CAG | CAE | 176.7° | 179.5° |
| OAN | C2 | CAG | CAH | 176.0° | 180.0° |
| OAN | C2 | CAH | CAF | 176.2° | 179.7° |
| OAN | C2 | CAG | HAG | 3.3° | 0.0° |
| OAN | C2 | CAH | HAH | 3.8° | 0.0° |
| OAB | CAO | OAA | C13 | 177.0° | 179.9° |
| OAB | CAO | C13 | CAM | 157.5° | 120.0° |
| OAB | CAO | C13 | CAE | 81.2° | 0.0° |
| OAB | CAO | OAA | HAA | 0.0° | 0.0° |
| OAB | CAO | C13 | H13 | 38.3° | 120.0° |
| OAA | CAO | C13 | CAM | 25.2° | 59.9° |
| OAA | CAO | C13 | CAE | 96.2° | 180.0° |
| OAA | CAO | C13 | H13 | 144.3° | 60.1° |
| CAO | C13 | CAM | CAE | 119.8° | 120.0° |
| CAO | C13 | CAM | H13 | 120.7° | 120.0° |
| CAO | C13 | CAE | CAG | 27.6° | 120.3° |
| CAO | C13 | CAE | CAD | 152.5° | 60.0° |
| CAO | C13 | CAE | H13 | 120.7° | 120.0° |
| C13 | CAO | OAA | HAA | 177.0° | 180.0° |
| CAO | C13 | CAM | HAM1 | 65.0° | 60.0° |
| CAO | C13 | CAM | HAM2 | 175.0° | 180.0° |
| CAO | C13 | CAM | HAM3 | 55.0° | 60.0° |
| CAM | C13 | CAE | CAG | 92.7° | 119.7° |
| CAM | C13 | CAE | CAD | 87.2° | 60.0° |
| CAM | C13 | CAE | H13 | 119.1° | 120.0° |
| C13 | CAM | HAM1 | HAM2 | 120.0° | 120.1° |
| C13 | CAM | HAM1 | HAM3 | 120.0° | 120.0° |
| C13 | CAM | HAM2 | HAM3 | 120.0° | 120.0° |
| CAE | CAG | C2 | HAG | 180.0° | 179.5° |
| CAG | CAE | CAD | C13 | 179.9° | 179.7° |
| CAG | CAE | CAD | CAF | 0.1° | 0.3° |
| CAE | CAG | C2 | CAH | 0.7° | 0.5° |
| CAG | CAE | C13 | H13 | 148.2° | 0.3° |
| CAG | CAE | CAD | HAD | 179.9° | 179.7° |
| C2 | CAG | CAE | CAD | 0.5° | 0.5° |
| C2 | CAG | CAE | C13 | 179.6° | 179.8° |
| CAG | C2 | CAH | CAF | 0.3° | 0.2° |
| CAG | C2 | CAH | HAH | 179.7° | 180.0° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAH | 0.6° | 0.0° |
| CAD | CAE | C13 | H13 | 31.9° | 180.0° |
| CAD | CAE | CAG | HAG | 179.5° | 180.0° |
| CAE | CAD | CAF | HAF | 179.4° | 180.0° |
| C13 | CAE | CAD | CAF | 179.8° | 180.0° |
| CAE | C13 | CAM | HAM1 | 175.2° | 180.0° |
| CAE | C13 | CAM | HAM2 | 55.2° | 60.0° |
| CAE | C13 | CAM | HAM3 | 64.8° | 60.0° |
| C13 | CAE | CAG | HAG | 0.4° | 0.3° |
| C13 | CAE | CAD | HAD | 0.2° | 0.0° |
| CAD | CAF | CAH | HAF | 180.0° | 180.0° |
| CAD | CAF | CAH | C2 | 0.4° | 0.0° |
| CAD | CAF | CAH | HAH | 179.6° | 179.7° |
| CAF | CAH | C2 | HAH | 180.0° | 179.7° |
| CAH | CAF | CAD | HAD | 179.4° | 180.0° |
| CAH | C2 | CAG | HAG | 179.3° | 180.0° |
| C2 | CAH | CAF | HAF | 179.6° | 180.0° |
| HAK | CAK | CAI | HAI | 0.2° | 0.0° |
| HAI | CAI | CAP | HAP | 0.3° | 0.0° |
| HAP | CAP | CAJ | HAJ | 1.1° | 0.0° |
| HAJ | CAJ | CAL | HAL | 1.4° | 0.3° |
| H13 | C13 | CAM | HAM1 | 55.7° | 60.0° |
| H13 | C13 | CAM | HAM2 | 64.3° | 60.0° |
| H13 | C13 | CAM | HAM3 | 175.7° | 180.0° |
| HAM1 | CAM | HAM2 | HAM3 | 120.0° | 119.9° |
| HAD | CAD | CAF | HAF | 0.6° | 0.0° |
| HAF | CAF | CAH | HAH | 0.4° | 0.3° |
