47X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAA | doub | 1.37Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | OAS | sing | 1.36Å | 1.36Å | |
| CAF | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAJ | CAE | sing | 1.48Å | 1.39Å | |
| CAE | CAF | doub | 1.41Å | 1.39Å | Aromatic |
| OAG | CAF | sing | 1.35Å | 1.36Å | |
| CAH | OAG | sing | 1.33Å | 1.36Å | |
| CAI | CAH | doub | 1.36Å | 1.39Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAK | CAI | sing | 1.48Å | 1.39Å | |
| CAI | CAJ | sing | 1.48Å | 1.39Å | |
| OAT | CAJ | doub | 1.22Å | 1.23Å | |
| CAP | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| OAR | CAM | sing | 1.36Å | 1.36Å | |
| OAQ | CAN | sing | 1.36Å | 1.36Å | |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| OAQ | HOAQ | sing | 0.97Å | 0.95Å | |
| OAR | HOAR | sing | 0.97Å | 0.95Å | |
| OAS | HOAS | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAA | CAB | 120.1° | 120.3° |
| CAD | CAA | HAA | 119.9° | 119.8° |
| CAA | CAD | CAE | 119.9° | 119.6° |
| CAA | CAD | HAD | 120.0° | 120.2° |
| CAB | CAA | HAA | 120.0° | 119.9° |
| CAA | CAB | CAC | 120.1° | 120.7° |
| CAA | CAB | OAS | 120.2° | 119.6° |
| CAC | CAB | OAS | 119.7° | 119.7° |
| CAB | CAC | CAF | 119.8° | 119.8° |
| CAB | CAC | HAC | 120.1° | 120.1° |
| CAB | OAS | HOAS | 109.5° | 114.0° |
| CAF | CAC | HAC | 120.1° | 120.1° |
| CAC | CAF | CAE | 120.2° | 118.9° |
| CAC | CAF | OAG | 119.7° | 120.5° |
| CAE | CAD | HAD | 120.1° | 120.2° |
| CAD | CAE | CAJ | 120.8° | 121.4° |
| CAD | CAE | CAF | 120.0° | 120.6° |
| CAJ | CAE | CAF | 119.2° | 118.0° |
| CAE | CAJ | CAI | 119.5° | 115.7° |
| CAE | CAJ | OAT | 120.1° | 122.2° |
| CAE | CAF | OAG | 120.1° | 120.5° |
| CAF | OAG | CAH | 120.5° | 121.3° |
| OAG | CAH | CAI | 120.4° | 123.1° |
| OAG | CAH | HAH | 119.8° | 118.5° |
| CAI | CAH | HAH | 119.8° | 118.4° |
| CAH | CAI | CAK | 119.8° | 120.9° |
| CAH | CAI | CAJ | 119.0° | 118.0° |
| CAK | CAI | CAJ | 121.2° | 121.1° |
| CAI | CAK | CAP | 120.2° | 120.1° |
| CAI | CAK | CAL | 120.0° | 120.1° |
| CAI | CAJ | OAT | 120.1° | 122.1° |
| CAP | CAK | CAL | 119.8° | 119.9° |
| CAK | CAP | CAO | 120.1° | 120.0° |
| CAK | CAP | HAP | 119.9° | 120.0° |
| CAK | CAL | CAM | 120.2° | 119.9° |
| CAK | CAL | HAL | 119.9° | 120.1° |
| CAM | CAL | HAL | 119.9° | 120.0° |
| CAL | CAM | CAN | 119.9° | 120.0° |
| CAL | CAM | OAR | 119.9° | 120.0° |
| CAN | CAM | OAR | 120.1° | 120.0° |
| CAM | CAN | OAQ | 120.0° | 119.9° |
| CAM | CAN | CAO | 120.0° | 120.1° |
| CAM | OAR | HOAR | 109.5° | 114.0° |
| OAQ | CAN | CAO | 120.0° | 120.0° |
| CAN | OAQ | HOAQ | 109.5° | 114.0° |
| CAN | CAO | CAP | 120.0° | 120.2° |
| CAN | CAO | HAO | 120.0° | 119.9° |
| CAP | CAO | HAO | 120.0° | 119.9° |
| CAO | CAP | HAP | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAA | CAB | HAA | 180.0° | 179.6° |
| CAD | CAA | CAB | CAC | 0.2° | 0.5° |
| CAD | CAA | CAB | OAS | 178.6° | 179.5° |
| CAA | CAD | CAE | HAD | 180.0° | 180.0° |
| CAA | CAD | CAE | CAJ | 179.5° | 179.4° |
| CAA | CAD | CAE | CAF | 0.2° | 0.9° |
| CAA | CAB | CAC | OAS | 178.8° | 180.0° |
| CAA | CAB | CAC | CAF | 0.1° | 0.0° |
| CAA | CAB | CAC | HAC | 179.9° | 180.0° |
| CAB | CAA | CAD | CAE | 0.0° | 0.1° |
| CAB | CAA | CAD | HAD | 179.9° | 180.0° |
| CAA | CAB | OAS | HOAS | 180.0° | 90.0° |
| HAA | CAA | CAB | CAC | 179.8° | 179.9° |
| HAA | CAA | CAB | OAS | 1.4° | 0.1° |
| HAA | CAA | CAD | CAE | 180.0° | 179.7° |
| HAA | CAA | CAD | HAD | 0.1° | 0.3° |
| CAB | CAC | CAF | HAC | 180.0° | 180.0° |
| CAB | CAC | CAF | CAE | 0.1° | 0.9° |
| CAB | CAC | CAF | OAG | 179.5° | 179.5° |
| CAC | CAB | OAS | HOAS | 1.2° | 90.0° |
| OAS | CAB | CAC | CAF | 178.7° | 180.0° |
| OAS | CAB | CAC | HAC | 1.3° | 0.0° |
| CAC | CAF | CAE | CAD | 0.2° | 1.4° |
| CAC | CAF | CAE | CAJ | 179.4° | 178.9° |
| CAC | CAF | CAE | OAG | 179.6° | 179.6° |
| CAC | CAF | OAG | CAH | 171.1° | 163.7° |
| HAC | CAC | CAF | CAE | 179.9° | 179.1° |
| HAC | CAC | CAF | OAG | 0.5° | 0.5° |
| CAD | CAE | CAJ | CAF | 179.7° | 179.8° |
| CAD | CAE | CAF | OAG | 179.4° | 179.0° |
| CAD | CAE | CAJ | CAI | 171.4° | 166.8° |
| CAD | CAE | CAJ | OAT | 2.4° | 12.1° |
| HAD | CAD | CAE | CAJ | 0.5° | 0.7° |
| HAD | CAD | CAE | CAF | 179.9° | 179.1° |
| CAJ | CAE | CAF | OAG | 1.0° | 0.7° |
| CAE | CAJ | CAI | CAH | 7.7° | 13.8° |
| CAE | CAJ | CAI | CAK | 171.9° | 166.8° |
| CAE | CAJ | CAI | OAT | 173.7° | 178.9° |
| CAE | CAF | OAG | CAH | 8.5° | 15.9° |
| CAF | CAE | CAJ | CAI | 9.0° | 13.4° |
| CAF | CAE | CAJ | OAT | 177.3° | 167.6° |
| CAF | OAG | CAH | CAI | 9.9° | 15.9° |
| CAF | OAG | CAH | HAH | 170.1° | 164.0° |
| OAG | CAH | CAI | HAH | 180.0° | 180.0° |
| OAG | CAH | CAI | CAK | 178.8° | 179.1° |
| OAG | CAH | CAI | CAJ | 1.7° | 0.3° |
| CAH | CAI | CAK | CAJ | 179.5° | 179.4° |
| CAH | CAI | CAJ | OAT | 178.6° | 167.3° |
| CAH | CAI | CAK | CAP | 74.2° | 115.3° |
| CAH | CAI | CAK | CAL | 104.9° | 65.1° |
| HAH | CAH | CAI | CAK | 1.2° | 0.9° |
| HAH | CAH | CAI | CAJ | 178.3° | 179.7° |
| CAK | CAI | CAJ | OAT | 1.9° | 12.1° |
| CAI | CAK | CAP | CAL | 179.1° | 179.6° |
| CAI | CAK | CAL | CAM | 179.2° | 179.9° |
| CAI | CAK | CAL | HAL | 0.8° | 0.1° |
| CAI | CAK | CAP | CAO | 179.1° | 179.8° |
| CAI | CAK | CAP | HAP | 0.9° | 0.4° |
| CAJ | CAI | CAK | CAP | 106.2° | 64.1° |
| CAJ | CAI | CAK | CAL | 74.6° | 115.5° |
| CAP | CAK | CAL | CAM | 0.0° | 0.3° |
| CAP | CAK | CAL | HAL | 180.0° | 179.7° |
| CAK | CAP | CAO | CAN | 0.0° | 0.5° |
| CAK | CAP | CAO | HAP | 180.0° | 179.4° |
| CAK | CAP | CAO | HAO | 180.0° | 179.7° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | CAN | 0.1° | 0.0° |
| CAK | CAL | CAM | OAR | 180.0° | 179.9° |
| CAL | CAK | CAP | CAO | 0.0° | 0.6° |
| CAL | CAK | CAP | HAP | 180.0° | 180.0° |
| CAL | CAM | CAN | OAR | 180.0° | 179.9° |
| CAL | CAM | CAN | OAQ | 179.8° | 180.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.0° |
| CAL | CAM | OAR | HOAR | 180.0° | 90.0° |
| HAL | CAL | CAM | CAN | 180.0° | 180.0° |
| HAL | CAL | CAM | OAR | 0.0° | 0.0° |
| CAM | CAN | OAQ | CAO | 179.9° | 179.9° |
| CAM | CAN | CAO | CAP | 0.1° | 0.2° |
| CAM | CAN | CAO | HAO | 179.9° | 180.0° |
| CAM | CAN | OAQ | HOAQ | 180.0° | 90.0° |
| CAN | CAM | OAR | HOAR | 0.0° | 90.1° |
| OAR | CAM | CAN | OAQ | 0.2° | 0.1° |
| OAR | CAM | CAN | CAO | 179.9° | 180.0° |
| OAQ | CAN | CAO | CAP | 179.8° | 179.7° |
| OAQ | CAN | CAO | HAO | 0.2° | 0.0° |
| CAN | CAO | CAP | HAO | 180.0° | 179.7° |
| CAN | CAO | CAP | HAP | 180.0° | 180.0° |
| CAO | CAN | OAQ | HOAQ | 0.1° | 90.0° |
| HAO | CAO | CAP | HAP | 0.0° | 0.3° |
