PF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAG | sing | 1.43Å | 1.43Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAH | NAO | sing | 1.46Å | 1.47Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| NAO | CAE | sing | 1.35Å | 1.33Å | |
| NAO | CAI | sing | 1.47Å | 1.48Å | |
| CAE | OAC | doub | 1.21Å | 1.23Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | C5 | sing | 1.51Å | 1.53Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | CAA | sing | 1.51Å | 1.53Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | NAB | sing | 1.38Å | 1.34Å | |
| NAB | HAB1 | sing | 0.97Å | 1.00Å | |
| NAB | HAB2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAG | CAH | 109.9° | 109.4° |
| OAD | CAG | HAG1 | 109.3° | 109.5° |
| OAD | CAG | HAG2 | 109.2° | 109.4° |
| CAH | CAG | HAG1 | 109.3° | 109.5° |
| CAH | CAG | HAG2 | 109.2° | 109.4° |
| CAG | CAH | NAO | 110.4° | 109.5° |
| CAG | CAH | HAH1 | 109.2° | 109.5° |
| CAG | CAH | HAH2 | 108.9° | 109.5° |
| HAG1 | CAG | HAG2 | 109.9° | 109.5° |
| NAO | CAH | HAH1 | 109.1° | 109.5° |
| NAO | CAH | HAH2 | 108.9° | 109.5° |
| CAH | NAO | CAE | 120.0° | 120.0° |
| CAH | NAO | CAI | 120.3° | 119.9° |
| HAH1 | CAH | HAH2 | 110.2° | 109.4° |
| CAE | NAO | CAI | 119.8° | 120.0° |
| NAO | CAE | OAC | 123.4° | 120.0° |
| NAO | CAE | HAE | 118.3° | 120.0° |
| NAO | CAI | C5 | 110.5° | 109.5° |
| NAO | CAI | HAI1 | 109.1° | 109.4° |
| NAO | CAI | HAI2 | 108.9° | 109.5° |
| OAC | CAE | HAE | 118.3° | 120.0° |
| C5 | CAI | HAI1 | 109.2° | 109.4° |
| C5 | CAI | HAI2 | 108.9° | 109.5° |
| CAI | C5 | C6 | 115.9° | 120.8° |
| CAI | C5 | C4 | 127.0° | 120.8° |
| HAI1 | CAI | HAI2 | 110.3° | 109.4° |
| C6 | C5 | C4 | 117.1° | 118.3° |
| C5 | C6 | N1 | 120.9° | 119.2° |
| C5 | C6 | H6 | 119.6° | 120.4° |
| C5 | C4 | N3 | 119.4° | 118.9° |
| C5 | C4 | NAB | 122.6° | 120.5° |
| N1 | C6 | H6 | 119.6° | 120.4° |
| C6 | N1 | C2 | 121.1° | 121.0° |
| N1 | C2 | CAA | 119.9° | 119.1° |
| N1 | C2 | N3 | 119.8° | 121.8° |
| CAA | C2 | N3 | 120.3° | 119.1° |
| C2 | CAA | HAA1 | 109.5° | 109.5° |
| C2 | CAA | HAA2 | 109.5° | 109.5° |
| C2 | CAA | HAA3 | 109.5° | 109.5° |
| C2 | N3 | C4 | 121.7° | 120.7° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
| N3 | C4 | NAB | 118.0° | 120.6° |
| C4 | NAB | HAB1 | 109.5° | 120.0° |
| C4 | NAB | HAB2 | 109.5° | 120.0° |
| HAB1 | NAB | HAB2 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAG | CAH | HAG1 | 120.0° | 120.0° |
| OAD | CAG | CAH | HAG2 | 119.8° | 119.9° |
| OAD | CAG | HAG1 | HAG2 | 119.8° | 120.0° |
| OAD | CAG | CAH | NAO | 60.5° | 65.1° |
| OAD | CAG | CAH | HAH1 | 179.5° | 175.0° |
| OAD | CAG | CAH | HAH2 | 59.1° | 55.0° |
| HOAD | OAD | CAG | CAH | 78.1° | 180.0° |
| HOAD | OAD | CAG | HAG1 | 41.9° | 60.0° |
| HOAD | OAD | CAG | HAG2 | 162.1° | 60.1° |
| CAH | CAG | HAG1 | HAG2 | 119.8° | 120.0° |
| CAG | CAH | NAO | HAH1 | 120.0° | 120.0° |
| CAG | CAH | NAO | HAH2 | 119.6° | 120.0° |
| CAG | CAH | HAH1 | HAH2 | 119.6° | 120.0° |
| CAG | CAH | NAO | CAE | 91.8° | 90.0° |
| CAG | CAH | NAO | CAI | 88.1° | 90.0° |
| HAG1 | CAG | CAH | NAO | 59.5° | 55.0° |
| HAG1 | CAG | CAH | HAH1 | 60.5° | 65.0° |
| HAG1 | CAG | CAH | HAH2 | 179.1° | 175.0° |
| HAG2 | CAG | CAH | NAO | 179.7° | 175.0° |
| HAG2 | CAG | CAH | HAH1 | 59.7° | 55.0° |
| HAG2 | CAG | CAH | HAH2 | 60.7° | 64.9° |
| NAO | CAH | HAH1 | HAH2 | 119.6° | 120.0° |
| CAH | NAO | CAE | CAI | 179.9° | 180.0° |
| CAH | NAO | CAE | OAC | 179.9° | 174.6° |
| CAH | NAO | CAE | HAE | 0.1° | 5.4° |
| CAH | NAO | CAI | C5 | 78.0° | 97.1° |
| CAH | NAO | CAI | HAI1 | 161.9° | 142.9° |
| CAH | NAO | CAI | HAI2 | 41.5° | 23.0° |
| HAH1 | CAH | NAO | CAE | 148.2° | 30.0° |
| HAH1 | CAH | NAO | CAI | 31.9° | 150.0° |
| HAH2 | CAH | NAO | CAE | 27.8° | 150.0° |
| HAH2 | CAH | NAO | CAI | 152.3° | 30.0° |
| NAO | CAE | OAC | HAE | 180.0° | 179.9° |
| CAE | NAO | CAI | C5 | 102.0° | 82.8° |
| CAE | NAO | CAI | HAI1 | 18.0° | 37.1° |
| CAE | NAO | CAI | HAI2 | 138.4° | 157.1° |
| CAI | NAO | CAE | OAC | 0.2° | 5.4° |
| CAI | NAO | CAE | HAE | 179.8° | 174.5° |
| NAO | CAI | C5 | HAI1 | 120.0° | 120.0° |
| NAO | CAI | C5 | HAI2 | 119.6° | 120.0° |
| NAO | CAI | HAI1 | HAI2 | 119.6° | 119.9° |
| NAO | CAI | C5 | C6 | 102.6° | 8.8° |
| NAO | CAI | C5 | C4 | 77.1° | 171.4° |
| C5 | CAI | HAI1 | HAI2 | 119.6° | 120.1° |
| CAI | C5 | C6 | C4 | 179.7° | 179.8° |
| CAI | C5 | C6 | N1 | 179.6° | 180.0° |
| CAI | C5 | C6 | H6 | 0.4° | 0.0° |
| CAI | C5 | C4 | N3 | 179.9° | 179.7° |
| CAI | C5 | C4 | NAB | 0.4° | 0.0° |
| HAI1 | CAI | C5 | C6 | 137.4° | 111.1° |
| HAI1 | CAI | C5 | C4 | 42.9° | 68.7° |
| HAI2 | CAI | C5 | C6 | 17.0° | 128.9° |
| HAI2 | CAI | C5 | C4 | 163.3° | 51.3° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C6 | C5 | C4 | NAB | 179.9° | 179.8° |
| C4 | C5 | C6 | N1 | 0.1° | 0.2° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C4 | N3 | C2 | 0.2° | 0.5° |
| C5 | C4 | N3 | NAB | 179.7° | 179.8° |
| C5 | C4 | NAB | HAB1 | 99.4° | 4.9° |
| C5 | C4 | NAB | HAB2 | 140.7° | 175.2° |
| C6 | N1 | C2 | CAA | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| H6 | C6 | N1 | C2 | 179.5° | 179.9° |
| N1 | C2 | CAA | N3 | 179.1° | 180.0° |
| N1 | C2 | CAA | HAA1 | 73.0° | 90.0° |
| N1 | C2 | CAA | HAA2 | 167.0° | 150.0° |
| N1 | C2 | CAA | HAA3 | 46.9° | 30.1° |
| N1 | C2 | N3 | C4 | 0.2° | 0.2° |
| C2 | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| C2 | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| C2 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | C2 | N3 | C4 | 179.3° | 179.7° |
| N3 | C2 | CAA | HAA1 | 106.1° | 89.9° |
| N3 | C2 | CAA | HAA2 | 13.9° | 30.1° |
| N3 | C2 | CAA | HAA3 | 133.9° | 150.0° |
| C2 | N3 | C4 | NAB | 179.9° | 179.8° |
| HAA1 | CAA | HAA2 | HAA3 | 119.9° | 120.0° |
| N3 | C4 | NAB | HAB1 | 80.3° | 175.4° |
| N3 | C4 | NAB | HAB2 | 39.7° | 4.6° |
| C4 | NAB | HAB1 | HAB2 | 120.0° | 180.0° |
