1DR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.40Å | 1.41Å | Aromatic |
| CAA | NAI | sing | 1.38Å | 1.34Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAF | CAG | sing | 1.48Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAG | CAJ | sing | 1.40Å | 1.38Å | Aromatic |
| CAH | NAI | sing | 1.38Å | 1.36Å | Aromatic |
| CAH | CAM | sing | 1.40Å | 1.38Å | Aromatic |
| CAJ | CAK | doub | 1.36Å | 1.40Å | Aromatic |
| CAK | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAL | CAN | sing | 1.48Å | 1.39Å | Aromatic |
| CAM | NAP | sing | 1.38Å | 1.34Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.34Å | Aromatic |
| CAN | CAQ | sing | 1.42Å | 1.52Å | |
| CAO | NAP | sing | 1.35Å | 1.35Å | Aromatic |
| CAQ | OAR | doub | 1.21Å | 1.23Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| NAP | HNAP | sing | 0.97Å | 1.00Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAA | CAF | 120.6° | 119.3° |
| CAB | CAA | NAI | 130.9° | 132.4° |
| CAA | CAB | CAC | 118.0° | 120.0° |
| CAA | CAB | HAB | 121.0° | 120.0° |
| CAF | CAA | NAI | 108.5° | 108.3° |
| CAA | CAF | CAE | 122.0° | 120.1° |
| CAA | CAF | CAG | 107.5° | 106.5° |
| CAA | NAI | CAH | 108.6° | 110.2° |
| CAA | NAI | HNAI | 125.7° | 124.9° |
| CAB | CAC | CAD | 120.6° | 120.6° |
| CAC | CAB | HAB | 121.0° | 120.0° |
| CAB | CAC | HAC | 119.7° | 119.7° |
| CAC | CAD | CAE | 121.8° | 120.2° |
| CAD | CAC | HAC | 119.7° | 119.7° |
| CAC | CAD | HAD | 119.1° | 119.9° |
| CAD | CAE | CAF | 117.0° | 119.8° |
| CAE | CAD | HAD | 119.1° | 119.9° |
| CAD | CAE | HAE | 121.5° | 120.1° |
| CAE | CAF | CAG | 130.5° | 133.4° |
| CAF | CAE | HAE | 121.5° | 120.1° |
| CAF | CAG | CAH | 106.0° | 106.5° |
| CAF | CAG | CAJ | 132.1° | 133.1° |
| CAH | CAG | CAJ | 121.9° | 120.5° |
| CAG | CAH | NAI | 109.5° | 108.5° |
| CAG | CAH | CAM | 119.1° | 119.2° |
| CAG | CAJ | CAK | 118.9° | 120.3° |
| CAG | CAJ | HAJ | 120.5° | 119.8° |
| NAI | CAH | CAM | 131.4° | 132.3° |
| CAH | NAI | HNAI | 125.7° | 124.9° |
| CAH | CAM | CAL | 119.6° | 119.3° |
| CAH | CAM | NAP | 132.1° | 132.9° |
| CAJ | CAK | CAL | 118.9° | 120.1° |
| CAK | CAJ | HAJ | 120.6° | 119.9° |
| CAJ | CAK | HAK | 120.5° | 120.0° |
| CAK | CAL | CAM | 121.5° | 120.5° |
| CAK | CAL | CAN | 134.2° | 133.7° |
| CAL | CAK | HAK | 120.5° | 119.9° |
| CAM | CAL | CAN | 104.2° | 105.8° |
| CAL | CAM | NAP | 108.3° | 107.8° |
| CAL | CAN | CAO | 110.9° | 106.2° |
| CAL | CAN | CAQ | 123.5° | 126.9° |
| CAM | NAP | CAO | 110.2° | 110.7° |
| CAM | NAP | HNAP | 124.9° | 124.7° |
| CAO | CAN | CAQ | 125.6° | 126.9° |
| CAN | CAO | NAP | 106.4° | 109.5° |
| CAN | CAO | HAO | 126.8° | 125.3° |
| CAN | CAQ | OAR | 118.9° | 120.0° |
| CAN | CAQ | HAQ | 120.6° | 120.0° |
| NAP | CAO | HAO | 126.8° | 125.2° |
| CAO | NAP | HNAP | 124.9° | 124.7° |
| OAR | CAQ | HAQ | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAA | CAF | NAI | 178.9° | 179.7° |
| CAA | CAB | CAC | HAB | 180.0° | 179.9° |
| CAA | CAB | CAC | CAD | 0.0° | 0.0° |
| CAB | CAA | CAF | CAE | 1.4° | 0.1° |
| CAB | CAA | CAF | CAG | 179.6° | 179.9° |
| CAB | CAA | NAI | CAH | 180.0° | 179.9° |
| CAA | CAB | CAC | HAC | 180.0° | 179.9° |
| CAB | CAA | NAI | HNAI | 0.0° | 0.0° |
| CAF | CAA | CAB | CAC | 0.6° | 0.0° |
| CAA | CAF | CAE | CAD | 1.5° | 0.1° |
| CAA | CAF | CAE | CAG | 177.7° | 179.9° |
| CAA | CAF | CAG | CAH | 0.1° | 0.0° |
| CAA | CAF | CAG | CAJ | 178.4° | 179.9° |
| CAF | CAA | NAI | CAH | 1.3° | 0.4° |
| CAF | CAA | CAB | HAB | 179.4° | 180.0° |
| CAA | CAF | CAE | HAE | 178.5° | 180.0° |
| CAF | CAA | NAI | HNAI | 178.7° | 179.7° |
| NAI | CAA | CAB | CAC | 177.9° | 179.7° |
| NAI | CAA | CAF | CAE | 177.5° | 179.8° |
| NAI | CAA | CAF | CAG | 0.8° | 0.2° |
| CAA | NAI | CAH | CAG | 1.4° | 0.4° |
| CAA | NAI | CAH | HNAI | 180.0° | 180.0° |
| CAA | NAI | CAH | CAM | 179.4° | 179.9° |
| NAI | CAA | CAB | HAB | 2.0° | 0.3° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.1° | 0.0° |
| CAB | CAC | CAD | HAD | 179.8° | 180.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.9° | 0.0° |
| CAD | CAC | CAB | HAB | 180.0° | 179.9° |
| CAC | CAD | CAE | HAE | 179.2° | 180.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAG | 179.2° | 180.0° |
| CAE | CAD | CAC | HAC | 179.8° | 179.9° |
| CAE | CAF | CAG | CAH | 178.1° | 179.9° |
| CAE | CAF | CAG | CAJ | 0.4° | 0.0° |
| CAF | CAE | CAD | HAD | 179.1° | 180.0° |
| CAF | CAG | CAH | CAJ | 178.6° | 179.9° |
| CAF | CAG | CAH | NAI | 0.9° | 0.2° |
| CAF | CAG | CAH | CAM | 179.8° | 180.0° |
| CAF | CAG | CAJ | CAK | 179.7° | 179.9° |
| CAG | CAF | CAE | HAE | 0.8° | 0.0° |
| CAF | CAG | CAJ | HAJ | 0.3° | 0.1° |
| CAG | CAH | NAI | CAM | 179.2° | 179.7° |
| CAH | CAG | CAJ | CAK | 1.5° | 0.0° |
| CAG | CAH | CAM | CAL | 1.1° | 0.1° |
| CAG | CAH | CAM | NAP | 179.7° | 180.0° |
| CAG | CAH | NAI | HNAI | 178.6° | 179.7° |
| CAH | CAG | CAJ | HAJ | 178.5° | 180.0° |
| CAJ | CAG | CAH | NAI | 177.8° | 179.8° |
| CAJ | CAG | CAH | CAM | 1.6° | 0.1° |
| CAG | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAG | CAJ | CAK | CAL | 1.1° | 0.0° |
| CAG | CAJ | CAK | HAK | 179.0° | 180.0° |
| NAI | CAH | CAM | CAL | 178.0° | 179.8° |
| NAI | CAH | CAM | NAP | 0.6° | 0.4° |
| CAH | CAM | CAL | CAK | 0.7° | 0.0° |
| CAH | CAM | CAL | NAP | 178.9° | 179.9° |
| CAH | CAM | CAL | CAN | 179.0° | 179.9° |
| CAH | CAM | NAP | CAO | 179.1° | 179.9° |
| CAM | CAH | NAI | HNAI | 0.6° | 0.0° |
| CAH | CAM | NAP | HNAP | 0.9° | 0.1° |
| CAJ | CAK | CAL | HAK | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.7° | 0.0° |
| CAJ | CAK | CAL | CAN | 179.0° | 179.9° |
| CAK | CAL | CAM | CAN | 179.7° | 180.0° |
| CAK | CAL | CAM | NAP | 179.6° | 180.0° |
| CAK | CAL | CAN | CAO | 179.8° | 179.9° |
| CAK | CAL | CAN | CAQ | 1.4° | 0.0° |
| CAL | CAK | CAJ | HAJ | 179.0° | 179.9° |
| CAM | CAL | CAN | CAO | 0.2° | 0.0° |
| CAM | CAL | CAN | CAQ | 178.9° | 180.0° |
| CAL | CAM | NAP | CAO | 0.4° | 0.0° |
| CAM | CAL | CAK | HAK | 179.3° | 180.0° |
| CAL | CAM | NAP | HNAP | 179.6° | 179.9° |
| CAN | CAL | CAM | NAP | 0.1° | 0.0° |
| CAL | CAN | CAO | CAQ | 178.7° | 179.9° |
| CAL | CAN | CAO | NAP | 0.4° | 0.0° |
| CAL | CAN | CAQ | OAR | 5.1° | 180.0° |
| CAN | CAL | CAK | HAK | 1.0° | 0.1° |
| CAL | CAN | CAO | HAO | 179.6° | 180.0° |
| CAL | CAN | CAQ | HAQ | 174.9° | 0.0° |
| CAM | NAP | CAO | CAN | 0.5° | 0.0° |
| CAM | NAP | CAO | HNAP | 180.0° | 179.9° |
| CAM | NAP | CAO | HAO | 179.5° | 180.0° |
| CAN | CAO | NAP | HAO | 180.0° | 180.0° |
| CAO | CAN | CAQ | OAR | 176.3° | 0.1° |
| CAN | CAO | NAP | HNAP | 179.5° | 180.0° |
| CAO | CAN | CAQ | HAQ | 3.6° | 179.9° |
| CAQ | CAN | CAO | NAP | 179.1° | 180.0° |
| CAN | CAQ | OAR | HAQ | 180.0° | 180.0° |
| CAQ | CAN | CAO | HAO | 0.9° | 0.0° |
| HAB | CAB | CAC | HAC | 0.0° | 0.0° |
| HAC | CAC | CAD | HAD | 0.2° | 0.1° |
| HAD | CAD | CAE | HAE | 0.9° | 0.0° |
| HAJ | CAJ | CAK | HAK | 1.0° | 0.1° |
| HAO | CAO | NAP | HNAP | 0.5° | 0.1° |
