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Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.48Å | 1.40Å | |
| CAA | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| NAW | CAB | doub | 1.29Å | 1.32Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| OAE | PAC | doub | 1.48Å | 1.48Å | |
| PAC | OAD | sing | 1.61Å | 1.63Å | |
| PAC | OAF | sing | 1.61Å | 1.61Å | |
| PAC | OAG | sing | 1.61Å | 1.60Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å | |
| OAG | CAH | sing | 1.43Å | 1.41Å | |
| CAH | CAI | sing | 1.51Å | 1.52Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | NAJ | doub | 1.32Å | 1.32Å | Aromatic |
| NAJ | CAL | sing | 1.32Å | 1.34Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAN | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.51Å | 1.53Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAM | HAMB | sing | 1.09Å | 1.10Å | |
| CAN | OAO | sing | 1.36Å | 1.36Å | |
| OAO | HOAO | sing | 0.97Å | 0.95Å | |
| PAQ | OAP | sing | 1.61Å | 1.63Å | |
| OAP | HOAP | sing | 0.97Å | 0.95Å | |
| OAT | PAQ | sing | 1.61Å | 1.63Å | |
| OAS | PAQ | doub | 1.48Å | 1.65Å | |
| PAQ | OAR | sing | 1.61Å | 1.50Å | |
| OAR | HOAR | sing | 0.97Å | 0.95Å | |
| OAT | CAU | sing | 1.43Å | 1.44Å | |
| CAU | CAV | sing | 1.53Å | 1.53Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å | |
| CAV | NAW | sing | 1.46Å | 1.47Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAA | CAB | 122.8° | 121.0° |
| CAI | CAA | CAN | 118.5° | 118.1° |
| CAA | CAI | CAH | 125.8° | 120.5° |
| CAA | CAI | CAK | 118.6° | 119.1° |
| CAB | CAA | CAN | 118.7° | 121.0° |
| CAA | CAB | NAW | 118.1° | 120.0° |
| CAA | CAB | HAB | 121.0° | 120.0° |
| CAA | CAN | CAL | 119.6° | 118.8° |
| CAA | CAN | OAO | 119.5° | 120.6° |
| NAW | CAB | HAB | 121.0° | 119.9° |
| CAB | NAW | CAV | 123.2° | 120.0° |
| OAE | PAC | OAD | 112.2° | 109.5° |
| OAE | PAC | OAF | 114.3° | 109.5° |
| OAE | PAC | OAG | 113.6° | 109.5° |
| OAD | PAC | OAF | 109.0° | 109.5° |
| OAD | PAC | OAG | 104.0° | 109.5° |
| PAC | OAD | HOAD | 109.5° | 114.0° |
| OAF | PAC | OAG | 103.0° | 109.5° |
| PAC | OAF | HOAF | 109.5° | 114.0° |
| PAC | OAG | CAH | 115.2° | 123.0° |
| OAG | CAH | CAI | 113.0° | 109.5° |
| OAG | CAH | HAH | 108.3° | 109.5° |
| OAG | CAH | HAHA | 108.3° | 109.5° |
| CAI | CAH | HAH | 108.3° | 109.5° |
| CAI | CAH | HAHA | 108.3° | 109.5° |
| CAH | CAI | CAK | 115.6° | 120.4° |
| HAH | CAH | HAHA | 110.6° | 109.4° |
| CAI | CAK | NAJ | 121.9° | 121.0° |
| CAI | CAK | HAK | 119.1° | 119.5° |
| CAK | NAJ | CAL | 121.1° | 122.2° |
| NAJ | CAK | HAK | 119.1° | 119.5° |
| NAJ | CAL | CAN | 120.3° | 120.8° |
| NAJ | CAL | CAM | 119.1° | 119.6° |
| CAN | CAL | CAM | 120.6° | 119.6° |
| CAL | CAN | OAO | 120.9° | 120.6° |
| CAL | CAM | HAM | 109.5° | 109.5° |
| CAL | CAM | HAMA | 109.5° | 109.5° |
| CAL | CAM | HAMB | 109.4° | 109.5° |
| HAM | CAM | HAMA | 109.5° | 109.5° |
| HAM | CAM | HAMB | 109.5° | 109.4° |
| HAMA | CAM | HAMB | 109.5° | 109.5° |
| CAN | OAO | HOAO | 109.5° | 114.1° |
| PAQ | OAP | HOAP | 109.5° | 114.0° |
| OAP | PAQ | OAT | 102.8° | 109.5° |
| OAP | PAQ | OAS | 104.7° | 109.5° |
| OAP | PAQ | OAR | 112.4° | 109.5° |
| OAT | PAQ | OAS | 106.3° | 109.4° |
| OAT | PAQ | OAR | 115.1° | 109.5° |
| PAQ | OAT | CAU | 118.8° | 123.0° |
| OAS | PAQ | OAR | 114.4° | 109.4° |
| PAQ | OAR | HOAR | 109.5° | 114.0° |
| OAT | CAU | CAV | 108.0° | 109.5° |
| OAT | CAU | HAU | 109.9° | 109.5° |
| OAT | CAU | HAUA | 109.9° | 109.4° |
| CAV | CAU | HAU | 109.9° | 109.5° |
| CAV | CAU | HAUA | 110.0° | 109.5° |
| CAU | CAV | NAW | 112.0° | 109.5° |
| CAU | CAV | HAV | 108.6° | 109.5° |
| CAU | CAV | HAVA | 108.6° | 109.5° |
| HAU | CAU | HAUA | 109.0° | 109.5° |
| NAW | CAV | HAV | 108.7° | 109.5° |
| NAW | CAV | HAVA | 108.7° | 109.4° |
| HAV | CAV | HAVA | 110.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAA | CAB | CAN | 179.8° | 179.7° |
| CAI | CAA | CAB | NAW | 111.6° | 179.8° |
| CAI | CAA | CAB | HAB | 68.4° | 0.3° |
| CAA | CAI | CAH | OAG | 79.3° | 180.0° |
| CAA | CAI | CAH | CAK | 178.9° | 179.9° |
| CAA | CAI | CAH | HAH | 40.7° | 60.0° |
| CAA | CAI | CAH | HAHA | 160.7° | 60.0° |
| CAA | CAI | CAK | NAJ | 0.6° | 0.0° |
| CAA | CAI | CAK | HAK | 179.4° | 180.0° |
| CAI | CAA | CAN | CAL | 0.3° | 0.3° |
| CAI | CAA | CAN | OAO | 179.9° | 179.7° |
| CAA | CAB | NAW | HAB | 180.0° | 179.9° |
| CAB | CAA | CAI | CAH | 0.8° | 0.2° |
| CAB | CAA | CAI | CAK | 179.7° | 179.7° |
| CAB | CAA | CAN | CAL | 179.8° | 180.0° |
| CAB | CAA | CAN | OAO | 0.1° | 0.0° |
| CAA | CAB | NAW | CAV | 180.0° | 180.0° |
| CAN | CAA | CAB | NAW | 68.2° | 0.0° |
| CAN | CAA | CAB | HAB | 111.8° | 179.9° |
| CAN | CAA | CAI | CAH | 179.0° | 180.0° |
| CAN | CAA | CAI | CAK | 0.1° | 0.0° |
| CAA | CAN | CAL | NAJ | 0.4° | 0.6° |
| CAA | CAN | CAL | OAO | 179.7° | 180.0° |
| CAA | CAN | CAL | CAM | 179.9° | 180.0° |
| CAA | CAN | OAO | HOAO | 180.0° | 90.0° |
| CAB | NAW | CAV | CAU | 34.2° | 115.1° |
| CAB | NAW | CAV | HAV | 85.8° | 5.0° |
| CAB | NAW | CAV | HAVA | 154.1° | 125.0° |
| HAB | CAB | NAW | CAV | 0.1° | 0.1° |
| OAE | PAC | OAD | OAF | 127.5° | 120.0° |
| OAE | PAC | OAD | OAG | 123.2° | 120.0° |
| OAE | PAC | OAF | OAG | 123.6° | 120.0° |
| OAE | PAC | OAD | HOAD | 0.0° | 180.0° |
| OAE | PAC | OAF | HOAF | 0.0° | 60.0° |
| OAE | PAC | OAG | CAH | 71.6° | 55.0° |
| OAD | PAC | OAF | OAG | 110.0° | 120.0° |
| OAD | PAC | OAF | HOAF | 126.4° | 60.0° |
| OAD | PAC | OAG | CAH | 50.6° | 65.0° |
| OAF | PAC | OAD | HOAD | 127.5° | 60.0° |
| OAF | PAC | OAG | CAH | 164.3° | 175.0° |
| OAG | PAC | OAD | HOAD | 123.2° | 60.0° |
| OAG | PAC | OAF | HOAF | 123.6° | 180.0° |
| PAC | OAG | CAH | CAI | 152.8° | 180.0° |
| PAC | OAG | CAH | HAH | 32.8° | 60.0° |
| PAC | OAG | CAH | HAHA | 87.2° | 60.0° |
| OAG | CAH | CAI | HAH | 120.0° | 120.0° |
| OAG | CAH | CAI | HAHA | 120.0° | 120.0° |
| OAG | CAH | HAH | HAHA | 118.6° | 120.0° |
| OAG | CAH | CAI | CAK | 101.8° | 0.0° |
| CAI | CAH | HAH | HAHA | 118.5° | 120.0° |
| CAH | CAI | CAK | NAJ | 179.6° | 180.0° |
| CAH | CAI | CAK | HAK | 0.4° | 0.1° |
| HAH | CAH | CAI | CAK | 138.3° | 120.0° |
| HAHA | CAH | CAI | CAK | 18.3° | 120.0° |
| CAI | CAK | NAJ | HAK | 180.0° | 180.0° |
| CAI | CAK | NAJ | CAL | 0.5° | 0.3° |
| CAK | NAJ | CAL | CAN | 0.0° | 0.6° |
| CAK | NAJ | CAL | CAM | 179.7° | 180.0° |
| CAL | NAJ | CAK | HAK | 179.5° | 179.7° |
| NAJ | CAL | CAN | CAM | 179.7° | 179.4° |
| NAJ | CAL | CAM | HAM | 0.0° | 89.9° |
| NAJ | CAL | CAM | HAMA | 120.0° | 150.0° |
| NAJ | CAL | CAM | HAMB | 120.0° | 30.0° |
| NAJ | CAL | CAN | OAO | 179.9° | 179.4° |
| CAN | CAL | CAM | HAM | 179.7° | 89.5° |
| CAN | CAL | CAM | HAMA | 60.3° | 30.6° |
| CAN | CAL | CAM | HAMB | 59.7° | 150.6° |
| CAL | CAN | OAO | HOAO | 0.3° | 90.0° |
| CAL | CAM | HAM | HAMA | 120.0° | 120.1° |
| CAL | CAM | HAM | HAMB | 120.0° | 120.0° |
| CAL | CAM | HAMA | HAMB | 120.0° | 120.0° |
| CAM | CAL | CAN | OAO | 0.2° | 0.0° |
| HAM | CAM | HAMA | HAMB | 120.0° | 119.9° |
| OAP | PAQ | OAT | OAS | 109.7° | 120.0° |
| OAP | PAQ | OAT | OAR | 122.6° | 120.0° |
| OAP | PAQ | OAS | OAR | 123.5° | 120.0° |
| OAP | PAQ | OAR | HOAR | 119.1° | 59.9° |
| OAP | PAQ | OAT | CAU | 6.6° | 175.0° |
| HOAP | OAP | PAQ | OAT | 110.9° | 180.0° |
| HOAP | OAP | PAQ | OAS | 0.0° | 60.0° |
| HOAP | OAP | PAQ | OAR | 124.7° | 60.0° |
| OAT | PAQ | OAS | OAR | 128.2° | 119.9° |
| OAT | PAQ | OAR | HOAR | 123.7° | 60.1° |
| PAQ | OAT | CAU | CAV | 75.2° | 180.0° |
| PAQ | OAT | CAU | HAU | 164.8° | 59.9° |
| PAQ | OAT | CAU | HAUA | 44.8° | 60.1° |
| OAS | PAQ | OAR | HOAR | 0.0° | 180.0° |
| OAS | PAQ | OAT | CAU | 116.3° | 55.0° |
| OAR | PAQ | OAT | CAU | 115.9° | 64.9° |
| OAT | CAU | CAV | HAU | 120.0° | 120.1° |
| OAT | CAU | CAV | HAUA | 120.0° | 120.0° |
| OAT | CAU | HAU | HAUA | 120.6° | 120.0° |
| OAT | CAU | CAV | NAW | 179.3° | 65.0° |
| OAT | CAU | CAV | HAV | 60.7° | 175.0° |
| OAT | CAU | CAV | HAVA | 59.3° | 54.9° |
| CAV | CAU | HAU | HAUA | 120.6° | 120.0° |
| CAU | CAV | NAW | HAV | 120.0° | 120.1° |
| CAU | CAV | NAW | HAVA | 120.0° | 120.0° |
| CAU | CAV | HAV | HAVA | 118.9° | 120.0° |
| HAU | CAU | CAV | NAW | 59.3° | 55.1° |
| HAU | CAU | CAV | HAV | 179.3° | 65.0° |
| HAU | CAU | CAV | HAVA | 60.7° | 175.0° |
| HAUA | CAU | CAV | NAW | 60.7° | 175.0° |
| HAUA | CAU | CAV | HAV | 59.3° | 55.0° |
| HAUA | CAU | CAV | HAVA | 179.2° | 65.0° |
| NAW | CAV | HAV | HAVA | 119.0° | 119.9° |
