PKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAW | CAT | sing | 1.36Å | 1.36Å | |
| CAT | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| CAT | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAS | CAE | sing | 1.39Å | 1.33Å | Aromatic |
| CAR | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | doub | 1.40Å | 1.34Å | Aromatic |
| CAE | OAB | sing | 1.35Å | 1.33Å | Aromatic |
| CAQ | CAD | sing | 1.39Å | 1.34Å | Aromatic |
| CAD | CAC | sing | 1.48Å | 1.34Å | Aromatic |
| OAB | CAA | sing | 1.34Å | 1.33Å | Aromatic |
| CAC | CAA | doub | 1.36Å | 1.34Å | Aromatic |
| CAC | CAF | sing | 1.47Å | 1.35Å | |
| CAA | CAU | sing | 1.51Å | 1.53Å | |
| OAM | CAF | doub | 1.22Å | 1.23Å | |
| CAV | CAU | sing | 1.53Å | 1.51Å | |
| CAF | CAG | sing | 1.48Å | 1.41Å | |
| CAG | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | BRB | sing | 1.89Å | 1.85Å | |
| CAK | CAL | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | BRA | sing | 1.89Å | 1.90Å | |
| CAL | OAO | sing | 1.36Å | 1.36Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAQ | H3 | sing | 1.08Å | 1.08Å | |
| CAR | H4 | sing | 1.08Å | 1.08Å | |
| CAS | H5 | sing | 1.08Å | 1.08Å | |
| CAU | H6 | sing | 1.09Å | 1.10Å | |
| CAU | H7 | sing | 1.09Å | 1.10Å | |
| CAV | H8 | sing | 1.09Å | 1.10Å | |
| CAV | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| OAO | H11 | sing | 0.97Å | 0.95Å | |
| OAW | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAW | CAT | CAS | 120.4° | 119.8° |
| OAW | CAT | CAR | 121.4° | 119.7° |
| CAT | OAW | H12 | 109.5° | 114.0° |
| CAS | CAT | CAR | 118.2° | 120.5° |
| CAT | CAS | CAE | 120.5° | 120.0° |
| CAT | CAS | H5 | 119.8° | 120.0° |
| CAT | CAR | CAQ | 118.7° | 120.1° |
| CAT | CAR | H4 | 120.6° | 119.9° |
| CAS | CAE | CAD | 122.0° | 119.3° |
| CAS | CAE | OAB | 129.8° | 133.0° |
| CAE | CAS | H5 | 119.7° | 120.1° |
| CAR | CAQ | CAD | 120.9° | 119.7° |
| CAR | CAQ | H3 | 119.5° | 120.1° |
| CAQ | CAR | H4 | 120.6° | 119.9° |
| CAD | CAE | OAB | 108.2° | 107.7° |
| CAE | CAD | CAQ | 119.7° | 120.4° |
| CAE | CAD | CAC | 108.0° | 105.4° |
| CAE | OAB | CAA | 107.6° | 111.4° |
| CAQ | CAD | CAC | 132.3° | 134.2° |
| CAD | CAQ | H3 | 119.6° | 120.2° |
| CAD | CAC | CAA | 107.0° | 105.7° |
| CAD | CAC | CAF | 123.9° | 127.2° |
| OAB | CAA | CAC | 109.2° | 109.8° |
| OAB | CAA | CAU | 122.6° | 125.1° |
| CAA | CAC | CAF | 128.9° | 127.2° |
| CAC | CAA | CAU | 128.2° | 125.1° |
| CAC | CAF | OAM | 118.7° | 120.0° |
| CAC | CAF | CAG | 122.0° | 120.0° |
| CAA | CAU | CAV | 109.8° | 109.5° |
| CAA | CAU | H6 | 109.4° | 109.5° |
| CAA | CAU | H7 | 109.4° | 109.5° |
| OAM | CAF | CAG | 119.0° | 120.0° |
| CAV | CAU | H6 | 109.4° | 109.5° |
| CAV | CAU | H7 | 109.4° | 109.4° |
| CAU | CAV | H8 | 109.5° | 109.5° |
| CAU | CAV | H9 | 109.5° | 109.5° |
| CAU | CAV | H10 | 109.5° | 109.5° |
| CAF | CAG | CAI | 122.3° | 120.1° |
| CAF | CAG | CAH | 118.8° | 120.1° |
| CAI | CAG | CAH | 118.8° | 119.8° |
| CAG | CAI | CAK | 120.5° | 119.9° |
| CAG | CAI | H2 | 119.8° | 120.0° |
| CAG | CAH | CAJ | 121.2° | 119.9° |
| CAG | CAH | H1 | 119.4° | 120.0° |
| CAI | CAK | BRB | 119.6° | 119.9° |
| CAI | CAK | CAL | 119.6° | 120.1° |
| CAK | CAI | H2 | 119.8° | 120.1° |
| CAH | CAJ | CAL | 117.9° | 120.1° |
| CAH | CAJ | BRA | 122.6° | 119.9° |
| CAJ | CAH | H1 | 119.4° | 120.1° |
| BRB | CAK | CAL | 120.8° | 120.0° |
| CAK | CAL | CAJ | 122.0° | 120.2° |
| CAK | CAL | OAO | 118.9° | 119.9° |
| CAL | CAJ | BRA | 119.5° | 120.0° |
| CAJ | CAL | OAO | 119.1° | 119.9° |
| CAL | OAO | H11 | 109.5° | 114.0° |
| H6 | CAU | H7 | 109.4° | 109.5° |
| H8 | CAV | H9 | 109.4° | 109.4° |
| H8 | CAV | H10 | 109.5° | 109.5° |
| H9 | CAV | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAW | CAT | CAS | CAR | 179.9° | 180.0° |
| OAW | CAT | CAS | CAE | 179.8° | 180.0° |
| OAW | CAT | CAR | CAQ | 179.8° | 180.0° |
| OAW | CAT | CAR | H4 | 0.2° | 0.0° |
| OAW | CAT | CAS | H5 | 0.2° | 0.1° |
| CAT | CAS | CAE | H5 | 180.0° | 179.9° |
| CAS | CAT | CAR | CAQ | 0.1° | 0.0° |
| CAT | CAS | CAE | CAD | 0.1° | 0.1° |
| CAT | CAS | CAE | OAB | 179.9° | 179.7° |
| CAS | CAT | CAR | H4 | 179.9° | 179.9° |
| CAS | CAT | OAW | H12 | 180.0° | 90.0° |
| CAR | CAT | CAS | CAE | 0.1° | 0.1° |
| CAT | CAR | CAQ | H4 | 180.0° | 180.0° |
| CAT | CAR | CAQ | CAD | 0.0° | 0.0° |
| CAT | CAR | CAQ | H3 | 180.0° | 180.0° |
| CAR | CAT | CAS | H5 | 179.9° | 180.0° |
| CAR | CAT | OAW | H12 | 0.1° | 90.0° |
| CAS | CAE | CAD | OAB | 180.0° | 179.7° |
| CAS | CAE | CAD | CAQ | 0.2° | 0.0° |
| CAS | CAE | CAD | CAC | 178.9° | 180.0° |
| CAS | CAE | OAB | CAA | 179.9° | 179.9° |
| CAR | CAQ | CAD | CAE | 0.2° | 0.0° |
| CAR | CAQ | CAD | H3 | 180.0° | 180.0° |
| CAR | CAQ | CAD | CAC | 178.5° | 180.0° |
| CAE | CAD | CAQ | CAC | 178.3° | 180.0° |
| CAD | CAE | OAB | CAA | 0.1° | 0.5° |
| CAE | CAD | CAC | CAA | 1.8° | 0.0° |
| CAE | CAD | CAC | CAF | 177.9° | 180.0° |
| CAE | CAD | CAQ | H3 | 179.8° | 180.0° |
| CAD | CAE | CAS | H5 | 179.9° | 180.0° |
| OAB | CAE | CAD | CAQ | 179.8° | 179.7° |
| OAB | CAE | CAD | CAC | 1.1° | 0.3° |
| CAE | OAB | CAA | CAC | 1.2° | 0.5° |
| CAE | OAB | CAA | CAU | 179.8° | 179.8° |
| OAB | CAE | CAS | H5 | 0.0° | 0.4° |
| CAQ | CAD | CAC | CAA | 179.7° | 180.0° |
| CAQ | CAD | CAC | CAF | 3.6° | 0.0° |
| CAD | CAQ | CAR | H4 | 180.0° | 180.0° |
| CAD | CAC | CAA | OAB | 1.9° | 0.3° |
| CAD | CAC | CAA | CAF | 175.8° | 180.0° |
| CAD | CAC | CAA | CAU | 179.1° | 180.0° |
| CAD | CAC | CAF | OAM | 48.9° | 89.2° |
| CAD | CAC | CAF | CAG | 138.1° | 90.7° |
| CAC | CAD | CAQ | H3 | 1.5° | 0.0° |
| OAB | CAA | CAC | CAU | 178.9° | 179.7° |
| OAB | CAA | CAC | CAF | 177.7° | 179.7° |
| OAB | CAA | CAU | CAV | 32.9° | 84.5° |
| OAB | CAA | CAU | H6 | 87.2° | 35.5° |
| OAB | CAA | CAU | H7 | 153.0° | 155.5° |
| CAA | CAC | CAF | OAM | 126.2° | 90.8° |
| CAC | CAA | CAU | CAV | 148.3° | 95.2° |
| CAA | CAC | CAF | CAG | 46.8° | 89.3° |
| CAC | CAA | CAU | H6 | 91.6° | 144.8° |
| CAC | CAA | CAU | H7 | 28.2° | 24.8° |
| CAF | CAC | CAA | CAU | 3.3° | 0.0° |
| CAC | CAF | OAM | CAG | 173.2° | 179.9° |
| CAC | CAF | CAG | CAI | 23.3° | 175.0° |
| CAC | CAF | CAG | CAH | 157.2° | 5.2° |
| CAA | CAU | CAV | H6 | 120.1° | 120.0° |
| CAA | CAU | CAV | H7 | 120.1° | 120.0° |
| CAA | CAU | H6 | H7 | 119.8° | 120.0° |
| CAA | CAU | CAV | H8 | 180.0° | 60.0° |
| CAA | CAU | CAV | H9 | 60.0° | 60.0° |
| CAA | CAU | CAV | H10 | 60.0° | 180.0° |
| OAM | CAF | CAG | CAI | 163.7° | 5.0° |
| OAM | CAF | CAG | CAH | 15.8° | 174.7° |
| CAV | CAU | H6 | H7 | 119.8° | 120.0° |
| CAU | CAV | H8 | H9 | 120.0° | 120.0° |
| CAU | CAV | H8 | H10 | 120.0° | 120.1° |
| CAU | CAV | H9 | H10 | 120.0° | 120.0° |
| CAF | CAG | CAI | CAH | 179.5° | 179.8° |
| CAF | CAG | CAI | CAK | 178.7° | 180.0° |
| CAF | CAG | CAH | CAJ | 179.5° | 180.0° |
| CAF | CAG | CAH | H1 | 0.5° | 0.0° |
| CAF | CAG | CAI | H2 | 1.3° | 0.1° |
| CAG | CAI | CAK | H2 | 180.0° | 179.9° |
| CAI | CAG | CAH | CAJ | 1.0° | 0.3° |
| CAG | CAI | CAK | BRB | 178.9° | 180.0° |
| CAG | CAI | CAK | CAL | 1.5° | 0.1° |
| CAI | CAG | CAH | H1 | 179.0° | 179.8° |
| CAH | CAG | CAI | CAK | 1.8° | 0.2° |
| CAG | CAH | CAJ | H1 | 180.0° | 180.0° |
| CAG | CAH | CAJ | CAL | 0.1° | 0.0° |
| CAG | CAH | CAJ | BRA | 179.9° | 180.0° |
| CAH | CAG | CAI | H2 | 178.2° | 179.7° |
| CAI | CAK | BRB | CAL | 179.6° | 179.9° |
| CAI | CAK | CAL | CAJ | 0.4° | 0.4° |
| CAI | CAK | CAL | OAO | 179.1° | 180.0° |
| CAH | CAJ | CAL | CAK | 0.3° | 0.4° |
| CAH | CAJ | CAL | BRA | 179.8° | 179.9° |
| CAH | CAJ | CAL | OAO | 179.8° | 180.0° |
| BRB | CAK | CAL | CAJ | 180.0° | 179.7° |
| BRB | CAK | CAL | OAO | 0.6° | 0.0° |
| BRB | CAK | CAI | H2 | 1.1° | 0.1° |
| CAK | CAL | CAJ | OAO | 179.5° | 179.6° |
| CAK | CAL | CAJ | BRA | 179.9° | 179.7° |
| CAL | CAK | CAI | H2 | 178.5° | 180.0° |
| CAK | CAL | OAO | H11 | 180.0° | 89.7° |
| CAL | CAJ | CAH | H1 | 180.0° | 179.9° |
| CAJ | CAL | OAO | H11 | 0.5° | 89.9° |
| BRA | CAJ | CAL | OAO | 0.4° | 0.0° |
| BRA | CAJ | CAH | H1 | 0.2° | 0.0° |
| H3 | CAQ | CAR | H4 | 0.0° | 0.0° |
| H6 | CAU | CAV | H8 | 60.0° | 180.0° |
| H6 | CAU | CAV | H9 | 179.9° | 60.0° |
| H6 | CAU | CAV | H10 | 60.0° | 60.0° |
| H7 | CAU | CAV | H8 | 59.9° | 60.0° |
| H7 | CAU | CAV | H9 | 60.1° | 180.0° |
| H7 | CAU | CAV | H10 | 179.9° | 60.0° |
| H8 | CAV | H9 | H10 | 120.0° | 119.9° |
