PJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAQ | sing | 1.43Å | 1.43Å | |
| OAQ | CAZ | sing | 1.36Å | 1.37Å | |
| CAD | CAY | sing | 1.51Å | 1.54Å | |
| CAZ | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAZ | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAY | CBD | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CBD | OAR | sing | 1.36Å | 1.36Å | |
| CBD | CBE | doub | 1.38Å | 1.40Å | Aromatic |
| OAR | CBC | sing | 1.34Å | 1.37Å | |
| CBA | CBE | sing | 1.41Å | 1.41Å | Aromatic |
| CBA | CAU | sing | 1.47Å | 1.53Å | |
| CBE | OAS | sing | 1.35Å | 1.39Å | |
| OAH | CAU | doub | 1.22Å | 1.25Å | |
| OAG | CBC | doub | 1.21Å | 1.23Å | |
| CBC | CBG | sing | 1.47Å | 1.55Å | |
| CAU | OAE | sing | 1.35Å | 1.26Å | |
| OAS | CBF | sing | 1.35Å | 1.37Å | |
| CBG | CBF | doub | 1.40Å | 1.39Å | Aromatic |
| CBG | CAW | sing | 1.40Å | 1.40Å | Aromatic |
| CBF | CBB | sing | 1.40Å | 1.41Å | Aromatic |
| CAC | CAW | sing | 1.51Å | 1.53Å | |
| CAW | CAK | doub | 1.38Å | 1.37Å | Aromatic |
| CBB | CAN | sing | 1.46Å | 1.58Å | |
| CBB | CAX | doub | 1.41Å | 1.41Å | Aromatic |
| CAN | O | doub | 1.21Å | 1.50Å | |
| CAK | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAX | OAJ | sing | 1.35Å | 1.36Å | |
| CAN | H2 | sing | 1.08Å | 1.08Å | |
| OAE | H4 | sing | 0.97Å | 0.95Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| CAD | H10 | sing | 1.09Å | 1.10Å | |
| CAD | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| OAJ | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAQ | CAZ | 114.6° | 117.0° |
| OAQ | CAA | H6 | 109.5° | 109.4° |
| OAQ | CAA | H7 | 109.5° | 109.5° |
| OAQ | CAA | H8 | 109.5° | 109.5° |
| OAQ | CAZ | CAY | 120.3° | 120.1° |
| OAQ | CAZ | CAL | 120.7° | 120.1° |
| CAD | CAY | CAZ | 120.7° | 119.4° |
| CAD | CAY | CBD | 120.0° | 119.4° |
| CAY | CAD | H9 | 109.5° | 109.5° |
| CAY | CAD | H10 | 109.5° | 109.5° |
| CAY | CAD | H11 | 109.5° | 109.4° |
| CAY | CAZ | CAL | 119.0° | 119.8° |
| CAZ | CAY | CBD | 119.3° | 121.3° |
| CAZ | CAL | CBA | 121.5° | 119.5° |
| CAZ | CAL | H5 | 119.3° | 120.2° |
| CAY | CBD | OAR | 112.4° | 114.8° |
| CAY | CBD | CBE | 122.2° | 119.5° |
| CAL | CBA | CBE | 120.0° | 120.6° |
| CAL | CBA | CAU | 115.5° | 119.7° |
| CBA | CAL | H5 | 119.2° | 120.2° |
| OAR | CBD | CBE | 125.4° | 125.7° |
| CBD | OAR | CBC | 115.2° | 120.7° |
| CBD | CBE | CBA | 118.0° | 119.3° |
| CBD | CBE | OAS | 125.2° | 125.3° |
| OAR | CBC | OAG | 114.4° | 120.5° |
| OAR | CBC | CBG | 125.5° | 119.0° |
| CBE | CBA | CAU | 124.4° | 119.7° |
| CBA | CBE | OAS | 116.8° | 115.4° |
| CBA | CAU | OAH | 116.7° | 120.0° |
| CBA | CAU | OAE | 118.1° | 120.0° |
| CBE | OAS | CBF | 113.5° | 122.7° |
| OAH | CAU | OAE | 125.2° | 120.0° |
| OAG | CBC | CBG | 120.0° | 120.5° |
| CBC | CBG | CBF | 124.7° | 118.8° |
| CBC | CBG | CAW | 115.9° | 121.2° |
| CAU | OAE | H4 | 109.5° | 117.0° |
| OAS | CBF | CBG | 125.1° | 117.5° |
| OAS | CBF | CBB | 112.0° | 122.3° |
| CBF | CBG | CAW | 119.4° | 120.0° |
| CBG | CBF | CBB | 122.8° | 120.1° |
| CBG | CAW | CAC | 124.9° | 120.0° |
| CBG | CAW | CAK | 119.1° | 120.0° |
| CBF | CBB | CAN | 119.0° | 120.4° |
| CBF | CBB | CAX | 115.2° | 119.1° |
| CAC | CAW | CAK | 116.0° | 120.0° |
| CAW | CAC | H12 | 109.5° | 109.4° |
| CAW | CAC | H13 | 109.5° | 109.5° |
| CAW | CAC | H14 | 109.5° | 109.4° |
| CAW | CAK | CAX | 121.1° | 120.7° |
| CAW | CAK | H15 | 119.4° | 119.7° |
| CAN | CBB | CAX | 125.8° | 120.5° |
| CBB | CAN | O | 120.3° | 120.0° |
| CBB | CAN | H2 | 119.9° | 120.0° |
| CBB | CAX | CAK | 122.3° | 120.1° |
| CBB | CAX | OAJ | 122.7° | 120.0° |
| O | CAN | H2 | 119.9° | 120.0° |
| CAK | CAX | OAJ | 115.0° | 119.9° |
| CAX | CAK | H15 | 119.4° | 119.7° |
| CAX | OAJ | H16 | 109.5° | 114.0° |
| H6 | CAA | H7 | 109.4° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H9 | CAD | H10 | 109.4° | 109.5° |
| H9 | CAD | H11 | 109.4° | 109.4° |
| H10 | CAD | H11 | 109.5° | 109.5° |
| H12 | CAC | H13 | 109.5° | 109.5° |
| H12 | CAC | H14 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAQ | CAZ | CAY | 160.7° | 180.0° |
| CAA | OAQ | CAZ | CAL | 20.9° | 0.0° |
| OAQ | CAA | H6 | H7 | 120.0° | 119.9° |
| OAQ | CAA | H6 | H8 | 120.0° | 120.0° |
| OAQ | CAA | H7 | H8 | 120.0° | 120.0° |
| OAQ | CAZ | CAY | CAD | 1.1° | 0.0° |
| OAQ | CAZ | CAY | CAL | 178.4° | 180.0° |
| OAQ | CAZ | CAY | CBD | 178.7° | 180.0° |
| OAQ | CAZ | CAL | CBA | 179.3° | 180.0° |
| OAQ | CAZ | CAL | H5 | 0.7° | 0.0° |
| CAZ | OAQ | CAA | H6 | 180.0° | 180.0° |
| CAZ | OAQ | CAA | H7 | 60.0° | 60.1° |
| CAZ | OAQ | CAA | H8 | 60.0° | 60.0° |
| CAD | CAY | CAZ | CBD | 179.8° | 180.0° |
| CAD | CAY | CAZ | CAL | 179.5° | 180.0° |
| CAD | CAY | CBD | OAR | 0.9° | 0.1° |
| CAD | CAY | CBD | CBE | 179.6° | 180.0° |
| CAY | CAD | H9 | H10 | 120.0° | 120.0° |
| CAY | CAD | H9 | H11 | 120.0° | 120.0° |
| CAY | CAD | H10 | H11 | 120.0° | 120.0° |
| CAY | CAZ | CAL | CBA | 0.9° | 0.0° |
| CAZ | CAY | CBD | OAR | 179.3° | 179.8° |
| CAZ | CAY | CBD | CBE | 0.6° | 0.0° |
| CAY | CAZ | CAL | H5 | 179.1° | 180.0° |
| CAZ | CAY | CAD | H9 | 90.1° | 90.0° |
| CAZ | CAY | CAD | H10 | 149.9° | 150.0° |
| CAZ | CAY | CAD | H11 | 29.9° | 30.0° |
| CAL | CAZ | CAY | CBD | 0.3° | 0.0° |
| CAZ | CAL | CBA | H5 | 180.0° | 180.0° |
| CAZ | CAL | CBA | CBE | 0.6° | 0.0° |
| CAZ | CAL | CBA | CAU | 179.0° | 180.0° |
| CAY | CBD | OAR | CBE | 178.6° | 179.9° |
| CAY | CBD | OAR | CBC | 125.6° | 168.6° |
| CAY | CBD | CBE | CBA | 0.9° | 0.0° |
| CAY | CBD | CBE | OAS | 177.4° | 179.9° |
| CBD | CAY | CAD | H9 | 90.1° | 90.0° |
| CBD | CAY | CAD | H10 | 29.9° | 30.1° |
| CBD | CAY | CAD | H11 | 149.9° | 150.0° |
| CAL | CBA | CBE | CBD | 0.3° | 0.0° |
| CAL | CBA | CBE | CAU | 179.6° | 180.0° |
| CAL | CBA | CBE | OAS | 178.1° | 179.9° |
| CAL | CBA | CAU | OAH | 82.4° | 173.1° |
| CAL | CBA | CAU | OAE | 96.1° | 6.9° |
| OAR | CBD | CBE | CBA | 179.4° | 179.8° |
| OAR | CBD | CBE | OAS | 1.2° | 0.3° |
| CBD | OAR | CBC | OAG | 147.0° | 118.9° |
| CBD | OAR | CBC | CBG | 36.9° | 61.0° |
| CBE | CBD | OAR | CBC | 55.7° | 11.5° |
| CBD | CBE | CBA | OAS | 178.4° | 179.9° |
| CBD | CBE | CBA | CAU | 179.9° | 179.9° |
| CBD | CBE | OAS | CBF | 63.4° | 47.1° |
| OAR | CBC | OAG | CBG | 176.3° | 179.9° |
| OAR | CBC | CBG | CBF | 9.6° | 61.2° |
| OAR | CBC | CBG | CAW | 171.8° | 117.9° |
| CBE | CBA | CAU | OAH | 97.2° | 7.0° |
| CBE | CBA | CAU | OAE | 84.3° | 173.1° |
| CBA | CBE | OAS | CBF | 118.3° | 133.0° |
| CBE | CBA | CAL | H5 | 179.5° | 180.0° |
| CAU | CBA | CBE | OAS | 1.5° | 0.1° |
| CBA | CAU | OAH | OAE | 178.4° | 180.0° |
| CBA | CAU | OAE | H4 | 178.4° | 180.0° |
| CAU | CBA | CAL | H5 | 0.9° | 0.0° |
| CBE | OAS | CBF | CBG | 47.8° | 63.0° |
| CBE | OAS | CBF | CBB | 130.7° | 120.1° |
| OAH | CAU | OAE | H4 | 0.0° | 0.1° |
| OAG | CBC | CBG | CBF | 166.3° | 118.8° |
| OAG | CBC | CBG | CAW | 12.3° | 62.1° |
| CBC | CBG | CBF | OAS | 2.9° | 6.8° |
| CBC | CBG | CBF | CAW | 178.5° | 179.1° |
| CBC | CBG | CBF | CBB | 178.8° | 176.3° |
| CBC | CBG | CAW | CAC | 1.5° | 3.2° |
| CBC | CBG | CAW | CAK | 179.4° | 176.7° |
| OAS | CBF | CBG | CBB | 178.3° | 177.0° |
| OAS | CBF | CBG | CAW | 178.6° | 174.1° |
| OAS | CBF | CBB | CAN | 0.7° | 4.3° |
| OAS | CBF | CBB | CAX | 178.1° | 176.0° |
| CBF | CBG | CAW | CAC | 179.9° | 177.7° |
| CBF | CBG | CAW | CAK | 0.8° | 2.3° |
| CBG | CBF | CBB | CAN | 179.3° | 178.9° |
| CBG | CBF | CBB | CAX | 0.4° | 0.8° |
| CAW | CBG | CBF | CBB | 0.3° | 2.8° |
| CBG | CAW | CAC | CAK | 179.1° | 180.0° |
| CBG | CAW | CAK | CAX | 0.6° | 0.2° |
| CBG | CAW | CAC | H12 | 90.5° | 90.0° |
| CBG | CAW | CAC | H13 | 149.5° | 150.0° |
| CBG | CAW | CAC | H14 | 29.5° | 30.0° |
| CBG | CAW | CAK | H15 | 179.4° | 179.9° |
| CBF | CBB | CAN | CAX | 178.7° | 179.7° |
| CBF | CBB | CAN | O | 156.2° | 174.8° |
| CBF | CBB | CAX | CAK | 0.7° | 1.7° |
| CBF | CBB | CAX | OAJ | 179.8° | 178.6° |
| CBF | CBB | CAN | H2 | 23.8° | 5.0° |
| CAC | CAW | CAK | CAX | 179.8° | 179.8° |
| CAW | CAC | H12 | H13 | 120.0° | 120.0° |
| CAW | CAC | H12 | H14 | 120.0° | 119.9° |
| CAW | CAC | H13 | H14 | 120.0° | 119.9° |
| CAC | CAW | CAK | H15 | 0.2° | 0.0° |
| CAW | CAK | CAX | CBB | 0.2° | 2.2° |
| CAW | CAK | CAX | H15 | 180.0° | 179.8° |
| CAW | CAK | CAX | OAJ | 179.4° | 178.0° |
| CAK | CAW | CAC | H12 | 90.4° | 90.0° |
| CAK | CAW | CAC | H13 | 29.7° | 30.0° |
| CAK | CAW | CAC | H14 | 149.6° | 150.0° |
| CBB | CAN | O | H2 | 180.0° | 179.8° |
| CAN | CBB | CAX | CAK | 179.4° | 178.6° |
| CAN | CBB | CAX | OAJ | 1.4° | 1.2° |
| CAX | CBB | CAN | O | 25.1° | 5.5° |
| CBB | CAX | CAK | OAJ | 179.2° | 179.7° |
| CAX | CBB | CAN | H2 | 154.9° | 174.7° |
| CBB | CAX | CAK | H15 | 179.8° | 178.0° |
| CBB | CAX | OAJ | H16 | 9.4° | 90.0° |
| CAK | CAX | OAJ | H16 | 169.9° | 89.8° |
| OAJ | CAX | CAK | H15 | 0.6° | 1.7° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H9 | CAD | H10 | H11 | 120.0° | 120.0° |
| H12 | CAC | H13 | H14 | 120.0° | 120.1° |
