LDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | OAA | doub | 1.22Å | 1.25Å | |
| CAD | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAE | CAC | doub | 1.39Å | 1.38Å | Aromatic |
| CAC | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAI | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAM | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAL | NAJ | sing | 1.39Å | 1.33Å | |
| NAJ | CAK | sing | 1.34Å | 1.34Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
| CAM | CAK | sing | 1.47Å | 1.40Å | |
| CAN | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | CAM | sing | 1.41Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.48Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAK | NAJ | 116.8° | 119.8° |
| OAA | CAK | CAM | 123.4° | 119.8° |
| CAD | CAB | CAF | 118.8° | 120.6° |
| CAD | CAB | HAB | 120.6° | 119.7° |
| CAB | CAD | CAH | 121.9° | 120.2° |
| CAB | CAD | HAD | 119.0° | 119.9° |
| CAF | CAB | HAB | 120.6° | 119.7° |
| CAB | CAF | CAL | 119.6° | 120.1° |
| CAB | CAF | HAF | 120.2° | 120.0° |
| CAE | CAC | CAG | 120.1° | 120.6° |
| CAE | CAC | HAC | 119.9° | 119.7° |
| CAC | CAE | CAI | 119.7° | 120.6° |
| CAC | CAE | HAE | 120.2° | 119.7° |
| CAG | CAC | HAC | 120.0° | 119.7° |
| CAC | CAG | CAM | 120.7° | 119.7° |
| CAC | CAG | HAG | 119.7° | 120.2° |
| CAH | CAD | HAD | 119.0° | 119.9° |
| CAD | CAH | CAN | 119.9° | 119.8° |
| CAD | CAH | HAH | 120.0° | 120.1° |
| CAI | CAE | HAE | 120.1° | 119.7° |
| CAE | CAI | CAO | 120.8° | 119.6° |
| CAE | CAI | HAI | 119.6° | 120.2° |
| CAL | CAF | HAF | 120.2° | 120.0° |
| CAF | CAL | NAJ | 118.1° | 119.9° |
| CAF | CAL | CAN | 121.7° | 119.3° |
| CAM | CAG | HAG | 119.6° | 120.2° |
| CAG | CAM | CAK | 120.6° | 121.5° |
| CAG | CAM | CAO | 119.7° | 119.6° |
| CAN | CAH | HAH | 120.1° | 120.1° |
| CAH | CAN | CAL | 118.0° | 120.0° |
| CAH | CAN | CAO | 122.9° | 120.7° |
| CAO | CAI | HAI | 119.6° | 120.2° |
| CAI | CAO | CAM | 119.1° | 119.9° |
| CAI | CAO | CAN | 122.5° | 121.7° |
| CAL | NAJ | CAK | 122.8° | 122.3° |
| CAL | NAJ | HNAJ | 118.6° | 118.9° |
| NAJ | CAL | CAN | 120.1° | 120.8° |
| CAK | NAJ | HNAJ | 118.6° | 118.8° |
| NAJ | CAK | CAM | 119.8° | 120.4° |
| CAK | CAM | CAO | 119.7° | 118.9° |
| CAL | CAN | CAO | 119.1° | 119.2° |
| CAM | CAO | CAN | 118.5° | 118.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAK | CAM | CAG | 0.2° | 0.0° |
| OAA | CAK | NAJ | CAL | 179.3° | 179.2° |
| OAA | CAK | NAJ | CAM | 179.7° | 179.9° |
| OAA | CAK | NAJ | HNAJ | 0.7° | 0.1° |
| OAA | CAK | CAM | CAO | 178.7° | 179.2° |
| CAD | CAB | CAF | HAB | 180.0° | 179.8° |
| CAB | CAD | CAH | HAD | 180.0° | 180.0° |
| CAD | CAB | CAF | CAL | 0.9° | 0.3° |
| CAD | CAB | CAF | HAF | 179.1° | 179.7° |
| CAB | CAD | CAH | CAN | 1.7° | 0.0° |
| CAB | CAD | CAH | HAH | 178.3° | 179.9° |
| CAF | CAB | CAD | CAH | 1.5° | 0.0° |
| CAF | CAB | CAD | HAD | 178.5° | 180.0° |
| CAB | CAF | CAL | HAF | 180.0° | 180.0° |
| CAB | CAF | CAL | NAJ | 179.7° | 180.0° |
| CAB | CAF | CAL | CAN | 0.6° | 0.6° |
| HAB | CAB | CAD | CAH | 178.6° | 179.8° |
| HAB | CAB | CAD | HAD | 1.4° | 0.3° |
| HAB | CAB | CAF | CAL | 179.1° | 180.0° |
| HAB | CAB | CAF | HAF | 0.9° | 0.0° |
| CAE | CAC | CAG | HAC | 180.0° | 179.9° |
| CAC | CAE | CAI | HAE | 180.0° | 179.6° |
| CAE | CAC | CAG | CAM | 1.5° | 0.6° |
| CAE | CAC | CAG | HAG | 178.5° | 180.0° |
| CAC | CAE | CAI | CAO | 0.7° | 0.0° |
| CAC | CAE | CAI | HAI | 179.3° | 180.0° |
| CAG | CAC | CAE | CAI | 1.3° | 0.3° |
| CAG | CAC | CAE | HAE | 178.7° | 180.0° |
| CAC | CAG | CAM | HAG | 180.0° | 179.4° |
| CAC | CAG | CAM | CAK | 180.0° | 179.8° |
| CAC | CAG | CAM | CAO | 1.0° | 0.6° |
| HAC | CAC | CAE | CAI | 178.7° | 179.7° |
| HAC | CAC | CAE | HAE | 1.3° | 0.1° |
| HAC | CAC | CAG | CAM | 178.5° | 179.5° |
| HAC | CAC | CAG | HAG | 1.5° | 0.0° |
| CAD | CAH | CAN | HAH | 180.0° | 179.9° |
| CAD | CAH | CAN | CAL | 1.3° | 0.3° |
| CAD | CAH | CAN | CAO | 178.6° | 180.0° |
| HAD | CAD | CAH | CAN | 178.3° | 180.0° |
| HAD | CAD | CAH | HAH | 1.7° | 0.1° |
| CAE | CAI | CAO | HAI | 180.0° | 180.0° |
| CAE | CAI | CAO | CAM | 0.2° | 0.0° |
| CAE | CAI | CAO | CAN | 179.5° | 180.0° |
| HAE | CAE | CAI | CAO | 179.3° | 179.6° |
| HAE | CAE | CAI | HAI | 0.7° | 0.3° |
| CAF | CAL | CAN | CAH | 0.8° | 0.6° |
| CAF | CAL | NAJ | CAN | 179.7° | 179.5° |
| CAF | CAL | NAJ | CAK | 179.5° | 179.9° |
| CAF | CAL | NAJ | HNAJ | 0.5° | 0.8° |
| CAF | CAL | CAN | CAO | 179.1° | 179.7° |
| HAF | CAF | CAL | NAJ | 0.3° | 0.0° |
| HAF | CAF | CAL | CAN | 179.4° | 179.5° |
| CAG | CAM | CAO | CAI | 0.4° | 0.2° |
| CAG | CAM | CAK | NAJ | 179.9° | 179.9° |
| CAG | CAM | CAK | CAO | 179.0° | 179.2° |
| CAG | CAM | CAO | CAN | 179.7° | 179.7° |
| HAG | CAG | CAM | CAK | 0.0° | 0.8° |
| HAG | CAG | CAM | CAO | 179.0° | 180.0° |
| CAH | CAN | CAO | CAI | 0.3° | 0.1° |
| CAH | CAN | CAL | NAJ | 179.6° | 180.0° |
| CAH | CAN | CAL | CAO | 179.9° | 179.8° |
| CAH | CAN | CAO | CAM | 179.0° | 180.0° |
| HAH | CAH | CAN | CAL | 178.7° | 179.6° |
| HAH | CAH | CAN | CAO | 1.4° | 0.1° |
| CAI | CAO | CAM | CAK | 179.4° | 179.5° |
| CAI | CAO | CAN | CAL | 179.6° | 179.7° |
| CAI | CAO | CAM | CAN | 179.3° | 179.9° |
| HAI | CAI | CAO | CAM | 179.8° | 180.0° |
| HAI | CAI | CAO | CAN | 0.5° | 0.0° |
| CAL | NAJ | CAK | HNAJ | 180.0° | 179.3° |
| CAL | NAJ | CAK | CAM | 0.3° | 0.7° |
| NAJ | CAL | CAN | CAO | 0.5° | 0.2° |
| CAK | NAJ | CAL | CAN | 0.1° | 0.5° |
| NAJ | CAK | CAM | CAO | 0.9° | 0.7° |
| HNAJ | NAJ | CAK | CAM | 179.7° | 180.0° |
| HNAJ | NAJ | CAL | CAN | 179.9° | 179.7° |
| CAK | CAM | CAO | CAN | 1.3° | 0.5° |
| CAL | CAN | CAO | CAM | 1.1° | 0.2° |
