PTK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SBC | OAA | doub | 1.42Å | 1.50Å | |
| SBC | OAB | sing | 1.52Å | 1.50Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| SBD | OAC | sing | 1.52Å | 1.50Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | SBD | doub | 1.42Å | 1.50Å | |
| SBE | OAE | doub | 1.42Å | 1.50Å | |
| OAF | SBE | doub | 1.42Å | 1.50Å | |
| OAG | SBF | doub | 1.42Å | 1.50Å | |
| OAH | SBF | doub | 1.42Å | 1.50Å | |
| OAI | SBC | doub | 1.42Å | 1.50Å | |
| OAJ | SBD | doub | 1.42Å | 1.50Å | |
| SBE | OAK | sing | 1.52Å | 1.50Å | |
| OAK | HOAK | sing | 0.97Å | 0.95Å | |
| SBF | OAL | sing | 1.52Å | 1.50Å | |
| OAL | HOAL | sing | 0.97Å | 0.95Å | |
| CAT | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAS | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAV | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAW | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.40Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAY | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAR | CAQ | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAW | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | SBC | sing | 1.76Å | 1.75Å | |
| SBD | CAT | sing | 1.76Å | 1.75Å | |
| CAX | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | SBE | sing | 1.76Å | 1.75Å | |
| SBF | CAV | sing | 1.76Å | 1.75Å | |
| CAV | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CBA | CAW | sing | 1.47Å | 1.39Å | Aromatic |
| CAX | CBA | sing | 1.47Å | 1.39Å | Aromatic |
| CBB | CAY | sing | 1.47Å | 1.39Å | Aromatic |
| CAZ | CBB | sing | 1.47Å | 1.39Å | Aromatic |
| CBB | CBA | doub | 1.31Å | 1.39Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | SBC | OAB | 109.5° | 106.4° |
| OAA | SBC | OAI | 109.4° | 123.2° |
| OAA | SBC | CAS | 109.7° | 106.4° |
| SBC | OAB | HOAB | 109.5° | 114.0° |
| OAB | SBC | OAI | 109.5° | 106.4° |
| OAB | SBC | CAS | 109.4° | 107.2° |
| SBD | OAC | HOAC | 109.5° | 114.0° |
| OAC | SBD | OAD | 109.5° | 106.4° |
| OAC | SBD | OAJ | 109.6° | 106.4° |
| OAC | SBD | CAT | 109.2° | 107.2° |
| OAD | SBD | OAJ | 109.4° | 123.2° |
| OAD | SBD | CAT | 109.7° | 106.4° |
| OAE | SBE | OAF | 109.6° | 123.1° |
| OAE | SBE | OAK | 109.5° | 106.4° |
| OAE | SBE | CAU | 109.6° | 106.4° |
| OAF | SBE | OAK | 109.5° | 106.4° |
| OAF | SBE | CAU | 109.4° | 106.4° |
| OAG | SBF | OAH | 109.6° | 123.1° |
| OAG | SBF | OAL | 109.5° | 106.4° |
| OAG | SBF | CAV | 109.2° | 106.4° |
| OAH | SBF | OAL | 109.6° | 106.4° |
| OAH | SBF | CAV | 109.6° | 106.4° |
| OAI | SBC | CAS | 109.3° | 106.4° |
| OAJ | SBD | CAT | 109.4° | 106.4° |
| SBE | OAK | HOAK | 109.5° | 114.0° |
| OAK | SBE | CAU | 109.2° | 107.2° |
| SBF | OAL | HOAL | 109.5° | 114.0° |
| OAL | SBF | CAV | 109.4° | 107.2° |
| CAT | CAM | CAS | 119.9° | 122.8° |
| CAT | CAM | HAM | 120.1° | 118.6° |
| CAM | CAT | SBD | 120.7° | 119.7° |
| CAM | CAT | CAX | 120.1° | 120.6° |
| CAS | CAM | HAM | 120.0° | 118.6° |
| CAM | CAS | CAW | 120.0° | 120.6° |
| CAM | CAS | SBC | 120.5° | 119.7° |
| CAV | CAN | CAU | 119.9° | 122.7° |
| CAV | CAN | HAN | 120.1° | 118.6° |
| CAN | CAV | SBF | 120.7° | 119.6° |
| CAN | CAV | CAZ | 120.0° | 120.7° |
| CAU | CAN | HAN | 120.0° | 118.6° |
| CAN | CAU | CAY | 120.0° | 120.7° |
| CAN | CAU | SBE | 120.6° | 119.6° |
| CAW | CAO | CAP | 119.9° | 120.1° |
| CAW | CAO | HAO | 120.1° | 120.0° |
| CAO | CAW | CAS | 119.9° | 122.2° |
| CAO | CAW | CBA | 120.1° | 119.5° |
| CAP | CAO | HAO | 120.1° | 119.9° |
| CAO | CAP | CAY | 119.9° | 120.1° |
| CAO | CAP | HAP | 120.1° | 119.9° |
| CAY | CAP | HAP | 120.0° | 119.9° |
| CAP | CAY | CAU | 119.9° | 122.2° |
| CAP | CAY | CBB | 120.2° | 119.5° |
| CAR | CAQ | CAX | 119.9° | 120.1° |
| CAR | CAQ | HAQ | 120.1° | 119.9° |
| CAQ | CAR | CAZ | 119.8° | 120.1° |
| CAQ | CAR | HAR | 120.1° | 119.9° |
| CAX | CAQ | HAQ | 120.0° | 120.0° |
| CAQ | CAX | CAT | 119.9° | 122.2° |
| CAQ | CAX | CBA | 120.2° | 119.5° |
| CAZ | CAR | HAR | 120.1° | 119.9° |
| CAR | CAZ | CAV | 119.7° | 122.2° |
| CAR | CAZ | CBB | 120.3° | 119.5° |
| CAW | CAS | SBC | 119.5° | 119.6° |
| CAS | CAW | CBA | 120.0° | 118.3° |
| SBD | CAT | CAX | 119.2° | 119.6° |
| CAT | CAX | CBA | 119.9° | 118.3° |
| CAY | CAU | SBE | 119.4° | 119.6° |
| CAU | CAY | CBB | 119.9° | 118.3° |
| SBF | CAV | CAZ | 119.3° | 119.6° |
| CAV | CAZ | CBB | 120.0° | 118.3° |
| CAW | CBA | CAX | 120.1° | 119.3° |
| CAW | CBA | CBB | 120.0° | 120.4° |
| CAX | CBA | CBB | 119.9° | 120.4° |
| CAY | CBB | CAZ | 120.2° | 119.2° |
| CAY | CBB | CBA | 119.9° | 120.4° |
| CAZ | CBB | CBA | 119.9° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | SBC | OAB | OAI | 120.0° | 133.0° |
| OAA | SBC | OAB | CAS | 120.2° | 113.5° |
| OAA | SBC | OAB | HOAB | 119.9° | 66.5° |
| OAA | SBC | OAI | CAS | 120.1° | 123.0° |
| OAA | SBC | CAS | CAM | 32.6° | 143.5° |
| OAA | SBC | CAS | CAW | 147.4° | 36.5° |
| OAB | SBC | OAI | CAS | 119.8° | 114.1° |
| OAB | SBC | CAS | CAM | 152.8° | 30.0° |
| OAB | SBC | CAS | CAW | 27.3° | 150.0° |
| HOAB | OAB | SBC | OAI | 0.0° | 66.4° |
| HOAB | OAB | SBC | CAS | 119.8° | 180.0° |
| OAC | SBD | OAD | OAJ | 120.1° | 123.0° |
| OAC | SBD | OAD | CAT | 119.9° | 114.1° |
| OAC | SBD | OAJ | CAT | 119.7° | 114.1° |
| OAC | SBD | CAT | CAM | 72.3° | 30.0° |
| OAC | SBD | CAT | CAX | 107.6° | 150.0° |
| HOAC | OAC | SBD | OAD | 0.0° | 66.4° |
| HOAC | OAC | SBD | OAJ | 120.0° | 66.5° |
| HOAC | OAC | SBD | CAT | 120.2° | 180.0° |
| OAD | SBD | OAJ | CAT | 120.2° | 123.0° |
| OAD | SBD | CAT | CAM | 47.8° | 83.6° |
| OAD | SBD | CAT | CAX | 132.3° | 96.5° |
| OAE | SBE | OAF | OAK | 120.2° | 123.0° |
| OAE | SBE | OAF | CAU | 120.2° | 122.9° |
| OAE | SBE | OAK | CAU | 120.0° | 113.5° |
| OAE | SBE | OAK | HOAK | 0.0° | 66.4° |
| OAE | SBE | CAU | CAN | 63.3° | 143.6° |
| OAE | SBE | CAU | CAY | 116.8° | 39.1° |
| OAF | SBE | OAK | CAU | 119.7° | 113.6° |
| OAF | SBE | OAK | HOAK | 120.3° | 66.5° |
| OAF | SBE | CAU | CAN | 57.0° | 83.5° |
| OAF | SBE | CAU | CAY | 123.0° | 93.7° |
| OAG | SBF | OAH | OAL | 120.2° | 122.9° |
| OAG | SBF | OAH | CAV | 119.7° | 123.0° |
| OAG | SBF | OAL | CAV | 119.6° | 113.6° |
| OAG | SBF | OAL | HOAL | 0.0° | 66.4° |
| OAG | SBF | CAV | CAN | 177.2° | 83.5° |
| OAG | SBF | CAV | CAZ | 2.8° | 93.3° |
| OAH | SBF | OAL | CAV | 120.2° | 113.5° |
| OAH | SBF | OAL | HOAL | 120.2° | 66.5° |
| OAH | SBF | CAV | CAN | 62.8° | 143.6° |
| OAH | SBF | CAV | CAZ | 117.2° | 39.6° |
| OAI | SBC | CAS | CAM | 87.4° | 83.5° |
| OAI | SBC | CAS | CAW | 92.6° | 96.4° |
| OAJ | SBD | CAT | CAM | 167.8° | 143.5° |
| OAJ | SBD | CAT | CAX | 12.2° | 36.5° |
| OAK | SBE | CAU | CAN | 176.8° | 30.0° |
| OAK | SBE | CAU | CAY | 3.2° | 152.7° |
| HOAK | OAK | SBE | CAU | 120.0° | 179.9° |
| OAL | SBF | CAV | CAN | 57.4° | 30.0° |
| OAL | SBF | CAV | CAZ | 122.5° | 153.1° |
| HOAL | OAL | SBF | CAV | 119.5° | 180.0° |
| CAT | CAM | CAS | HAM | 180.0° | 179.7° |
| CAM | CAT | CAX | CAQ | 179.9° | 180.0° |
| CAT | CAM | CAS | CAW | 0.0° | 0.3° |
| CAT | CAM | CAS | SBC | 179.9° | 179.7° |
| CAM | CAT | SBD | CAX | 179.9° | 180.0° |
| CAM | CAT | CAX | CBA | 0.0° | 0.5° |
| CAM | CAS | CAW | CAO | 180.0° | 180.0° |
| CAM | CAS | CAW | SBC | 180.0° | 180.0° |
| CAS | CAM | CAT | SBD | 179.9° | 180.0° |
| CAS | CAM | CAT | CAX | 0.0° | 0.0° |
| CAM | CAS | CAW | CBA | 0.0° | 0.0° |
| HAM | CAM | CAS | CAW | 180.0° | 180.0° |
| HAM | CAM | CAS | SBC | 0.1° | 0.0° |
| HAM | CAM | CAT | SBD | 0.1° | 0.3° |
| HAM | CAM | CAT | CAX | 180.0° | 179.8° |
| CAV | CAN | CAU | HAN | 180.0° | 177.2° |
| CAN | CAV | CAZ | CAR | 180.0° | 179.2° |
| CAV | CAN | CAU | CAY | 0.0° | 2.8° |
| CAV | CAN | CAU | SBE | 180.0° | 180.0° |
| CAN | CAV | SBF | CAZ | 179.9° | 176.8° |
| CAN | CAV | CAZ | CBB | 0.0° | 2.0° |
| CAN | CAU | CAY | CAP | 180.0° | 180.0° |
| CAN | CAU | CAY | SBE | 180.0° | 177.3° |
| CAU | CAN | CAV | SBF | 179.9° | 180.0° |
| CAU | CAN | CAV | CAZ | 0.0° | 3.2° |
| CAN | CAU | CAY | CBB | 0.0° | 1.2° |
| HAN | CAN | CAU | CAY | 180.0° | 180.0° |
| HAN | CAN | CAU | SBE | 0.1° | 2.7° |
| HAN | CAN | CAV | SBF | 0.1° | 2.8° |
| HAN | CAN | CAV | CAZ | 180.0° | 179.5° |
| CAW | CAO | CAP | HAO | 180.0° | 179.9° |
| CAW | CAO | CAP | CAY | 0.0° | 0.7° |
| CAW | CAO | CAP | HAP | 180.0° | 180.0° |
| CAO | CAW | CAS | CBA | 180.0° | 180.0° |
| CAO | CAW | CAS | SBC | 0.0° | 0.0° |
| CAO | CAW | CBA | CAX | 179.9° | 179.5° |
| CAO | CAW | CBA | CBB | 0.0° | 0.2° |
| CAO | CAP | CAY | HAP | 180.0° | 179.2° |
| CAP | CAO | CAW | CAS | 180.0° | 180.0° |
| CAO | CAP | CAY | CAU | 180.0° | 180.0° |
| CAP | CAO | CAW | CBA | 0.1° | 0.0° |
| CAO | CAP | CAY | CBB | 0.0° | 1.2° |
| HAO | CAO | CAP | CAY | 180.0° | 179.3° |
| HAO | CAO | CAP | HAP | 0.1° | 0.1° |
| HAO | CAO | CAW | CAS | 0.0° | 0.1° |
| HAO | CAO | CAW | CBA | 179.9° | 180.0° |
| CAP | CAY | CAU | CBB | 179.9° | 178.8° |
| CAP | CAY | CAU | SBE | 0.0° | 2.7° |
| CAP | CAY | CBB | CAZ | 180.0° | 179.0° |
| CAP | CAY | CBB | CBA | 0.1° | 1.0° |
| HAP | CAP | CAY | CAU | 0.1° | 0.7° |
| HAP | CAP | CAY | CBB | 180.0° | 179.6° |
| CAR | CAQ | CAX | HAQ | 180.0° | 179.9° |
| CAQ | CAR | CAZ | HAR | 180.0° | 178.9° |
| CAR | CAQ | CAX | CAT | 180.0° | 179.9° |
| CAQ | CAR | CAZ | CAV | 180.0° | 179.9° |
| CAR | CAQ | CAX | CBA | 0.1° | 0.6° |
| CAQ | CAR | CAZ | CBB | 0.0° | 1.2° |
| CAX | CAQ | CAR | CAZ | 0.0° | 1.1° |
| CAX | CAQ | CAR | HAR | 180.0° | 180.0° |
| CAQ | CAX | CAT | SBD | 0.0° | 0.0° |
| CAQ | CAX | CAT | CBA | 179.9° | 179.5° |
| CAQ | CAX | CBA | CAW | 180.0° | 179.7° |
| CAQ | CAX | CBA | CBB | 0.1° | 0.0° |
| HAQ | CAQ | CAR | CAZ | 180.0° | 178.9° |
| HAQ | CAQ | CAR | HAR | 0.1° | 0.1° |
| HAQ | CAQ | CAX | CAT | 0.0° | 0.0° |
| HAQ | CAQ | CAX | CBA | 180.0° | 179.5° |
| CAR | CAZ | CAV | SBF | 0.0° | 2.4° |
| CAR | CAZ | CAV | CBB | 180.0° | 178.8° |
| CAR | CAZ | CBB | CAY | 179.9° | 179.4° |
| CAR | CAZ | CBB | CBA | 0.0° | 0.6° |
| HAR | CAR | CAZ | CAV | 0.0° | 1.2° |
| HAR | CAR | CAZ | CBB | 179.9° | 180.0° |
| CAS | CAW | CBA | CAX | 0.1° | 0.5° |
| CAS | CAW | CBA | CBB | 180.0° | 179.8° |
| SBC | CAS | CAW | CBA | 180.0° | 180.0° |
| SBD | CAT | CAX | CBA | 179.9° | 179.5° |
| CAT | CAX | CBA | CAW | 0.1° | 0.8° |
| CAT | CAX | CBA | CBB | 180.0° | 179.6° |
| CAU | CAY | CBB | CAZ | 0.1° | 0.2° |
| CAU | CAY | CBB | CBA | 180.0° | 179.9° |
| SBE | CAU | CAY | CBB | 179.9° | 178.4° |
| SBF | CAV | CAZ | CBB | 179.9° | 178.8° |
| CAV | CAZ | CBB | CAY | 0.0° | 0.6° |
| CAV | CAZ | CBB | CBA | 180.0° | 179.5° |
| CAW | CBA | CAX | CBB | 179.9° | 179.7° |
| CAW | CBA | CBB | CAY | 0.1° | 0.3° |
| CAW | CBA | CBB | CAZ | 180.0° | 179.7° |
| CAX | CBA | CBB | CAY | 180.0° | 180.0° |
| CAX | CBA | CBB | CAZ | 0.1° | 0.1° |
| CAY | CBB | CAZ | CBA | 179.9° | 180.0° |
