HRS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| OAR | NAQ | sing | 1.22Å | 1.49Å | |
| CAP | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| NAQ | OAS | doub | 1.22Å | 1.19Å | |
| NAQ | CAN | sing | 1.48Å | 1.33Å | |
| CAN | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | NAH | sing | 1.40Å | 1.32Å | |
| CAK | CAL | doub | 1.39Å | 1.37Å | Aromatic |
| NAH | SAG | sing | 1.66Å | 1.60Å | |
| CAM | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| OAI | SAG | doub | 1.42Å | 1.53Å | |
| OAJ | SAG | doub | 1.42Å | 1.53Å | |
| SAG | CAB | sing | 1.76Å | 1.82Å | |
| CAB | SAA | sing | 1.76Å | 1.66Å | Aromatic |
| CAB | CAC | doub | 1.33Å | 1.34Å | Aromatic |
| SAA | CAE | sing | 1.76Å | 1.67Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.35Å | Aromatic |
| CAD | CAE | doub | 1.33Å | 1.33Å | Aromatic |
| CAE | BR | sing | 1.89Å | 1.91Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAO | CAN | 119.5° | 120.1° |
| CAO | CAP | CAK | 120.4° | 119.9° |
| CAP | CAO | HAO | 120.3° | 120.0° |
| CAO | CAP | HAP | 119.8° | 120.0° |
| CAO | CAN | NAQ | 123.6° | 119.9° |
| CAO | CAN | CAM | 119.2° | 120.1° |
| CAN | CAO | HAO | 120.2° | 119.9° |
| OAR | NAQ | OAS | 121.7° | 120.0° |
| OAR | NAQ | CAN | 121.4° | 120.0° |
| CAP | CAK | NAH | 122.9° | 120.0° |
| CAP | CAK | CAL | 119.8° | 119.9° |
| CAK | CAP | HAP | 119.8° | 120.1° |
| OAS | NAQ | CAN | 116.8° | 120.0° |
| NAQ | CAN | CAM | 117.1° | 120.0° |
| CAN | CAM | CAL | 121.2° | 120.1° |
| CAN | CAM | HAM | 119.4° | 119.9° |
| NAH | CAK | CAL | 117.3° | 120.1° |
| CAK | NAH | SAG | 117.2° | 120.0° |
| CAK | NAH | HAH | 107.5° | 120.0° |
| CAK | CAL | CAM | 119.8° | 119.9° |
| CAK | CAL | HAL | 120.1° | 120.1° |
| NAH | SAG | OAI | 109.3° | 106.4° |
| NAH | SAG | OAJ | 107.9° | 106.4° |
| NAH | SAG | CAB | 114.3° | 107.2° |
| SAG | NAH | HAH | 107.5° | 120.0° |
| CAM | CAL | HAL | 120.1° | 120.0° |
| CAL | CAM | HAM | 119.4° | 120.0° |
| OAI | SAG | OAJ | 108.2° | 123.2° |
| OAI | SAG | CAB | 109.3° | 106.4° |
| OAJ | SAG | CAB | 107.6° | 106.4° |
| SAG | CAB | SAA | 127.8° | 125.2° |
| SAG | CAB | CAC | 122.9° | 125.2° |
| SAA | CAB | CAC | 109.2° | 109.6° |
| CAB | SAA | CAE | 93.9° | 91.0° |
| CAB | CAC | CAD | 114.0° | 115.0° |
| CAB | CAC | HAC | 123.0° | 122.5° |
| SAA | CAE | CAD | 109.3° | 109.6° |
| SAA | CAE | BR | 127.6° | 125.2° |
| CAC | CAD | CAE | 113.5° | 114.9° |
| CAD | CAC | HAC | 123.0° | 122.5° |
| CAC | CAD | HAD | 123.2° | 122.6° |
| CAD | CAE | BR | 123.1° | 125.2° |
| CAE | CAD | HAD | 123.2° | 122.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAO | CAN | HAO | 180.0° | 179.5° |
| CAO | CAP | CAK | HAP | 180.0° | 179.4° |
| CAP | CAO | CAN | NAQ | 179.7° | 179.7° |
| CAP | CAO | CAN | CAM | 0.2° | 0.2° |
| CAO | CAP | CAK | NAH | 179.7° | 179.7° |
| CAO | CAP | CAK | CAL | 0.1° | 0.5° |
| CAO | CAN | NAQ | OAR | 17.2° | 0.1° |
| CAN | CAO | CAP | CAK | 0.1° | 0.5° |
| CAO | CAN | NAQ | OAS | 165.5° | 180.0° |
| CAO | CAN | NAQ | CAM | 179.6° | 179.9° |
| CAO | CAN | CAM | CAL | 0.2° | 0.1° |
| CAO | CAN | CAM | HAM | 179.8° | 180.0° |
| CAN | CAO | CAP | HAP | 179.9° | 179.9° |
| OAR | NAQ | OAS | CAN | 177.2° | 180.0° |
| OAR | NAQ | CAN | CAM | 162.3° | 179.9° |
| CAP | CAK | NAH | CAL | 179.8° | 179.8° |
| CAP | CAK | NAH | SAG | 61.2° | 75.6° |
| CAP | CAK | CAL | CAM | 0.1° | 0.2° |
| CAP | CAK | CAL | HAL | 179.9° | 179.8° |
| CAK | CAP | CAO | HAO | 179.9° | 180.0° |
| CAP | CAK | NAH | HAH | 59.9° | 104.4° |
| OAS | NAQ | CAN | CAM | 14.9° | 0.1° |
| NAQ | CAN | CAM | CAL | 179.8° | 180.0° |
| NAQ | CAN | CAM | HAM | 0.2° | 0.1° |
| NAQ | CAN | CAO | HAO | 0.2° | 0.2° |
| CAN | CAM | CAL | CAK | 0.2° | 0.1° |
| CAN | CAM | CAL | HAM | 180.0° | 179.9° |
| CAN | CAM | CAL | HAL | 179.8° | 179.9° |
| CAM | CAN | CAO | HAO | 179.8° | 179.7° |
| CAK | NAH | SAG | HAH | 121.1° | 180.0° |
| NAH | CAK | CAL | CAM | 179.7° | 180.0° |
| CAK | NAH | SAG | OAI | 50.7° | 178.1° |
| CAK | NAH | SAG | OAJ | 168.2° | 49.0° |
| CAK | NAH | SAG | CAB | 72.1° | 64.6° |
| NAH | CAK | CAL | HAL | 0.3° | 0.0° |
| NAH | CAK | CAP | HAP | 0.3° | 0.2° |
| CAL | CAK | NAH | SAG | 118.6° | 104.6° |
| CAK | CAL | CAM | HAL | 180.0° | 180.0° |
| CAK | CAL | CAM | HAM | 179.8° | 180.0° |
| CAL | CAK | CAP | HAP | 179.9° | 179.9° |
| CAL | CAK | NAH | HAH | 120.3° | 75.4° |
| NAH | SAG | OAI | OAJ | 117.3° | 122.9° |
| NAH | SAG | OAI | CAB | 125.7° | 114.1° |
| NAH | SAG | OAJ | CAB | 123.8° | 114.1° |
| NAH | SAG | CAB | SAA | 39.9° | 85.1° |
| NAH | SAG | CAB | CAC | 142.6° | 95.3° |
| OAI | SAG | OAJ | CAB | 118.1° | 123.0° |
| OAI | SAG | CAB | SAA | 162.8° | 28.5° |
| OAI | SAG | CAB | CAC | 19.8° | 151.2° |
| OAI | SAG | NAH | HAH | 70.4° | 1.9° |
| OAJ | SAG | CAB | SAA | 79.9° | 161.4° |
| OAJ | SAG | CAB | CAC | 97.6° | 18.2° |
| OAJ | SAG | NAH | HAH | 47.1° | 131.0° |
| SAG | CAB | SAA | CAC | 177.7° | 179.7° |
| SAG | CAB | SAA | CAE | 178.4° | 179.7° |
| SAG | CAB | CAC | CAD | 178.8° | 179.7° |
| SAG | CAB | CAC | HAC | 1.1° | 0.3° |
| CAB | SAG | NAH | HAH | 166.8° | 115.4° |
| SAA | CAB | CAC | CAD | 0.9° | 0.0° |
| CAB | SAA | CAE | CAD | 0.2° | 0.0° |
| CAB | SAA | CAE | BR | 179.9° | 180.0° |
| SAA | CAB | CAC | HAC | 179.0° | 180.0° |
| CAC | CAB | SAA | CAE | 0.7° | 0.0° |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.8° | 0.0° |
| CAB | CAC | CAD | HAD | 179.2° | 180.0° |
| SAA | CAE | CAD | CAC | 0.2° | 0.0° |
| SAA | CAE | CAD | BR | 179.6° | 180.0° |
| SAA | CAE | CAD | HAD | 179.8° | 180.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | BR | 179.4° | 179.9° |
| CAE | CAD | CAC | HAC | 179.2° | 180.0° |
| BR | CAE | CAD | HAD | 0.6° | 0.0° |
| HAC | CAC | CAD | HAD | 0.8° | 0.1° |
| HAL | CAL | CAM | HAM | 0.2° | 0.0° |
| HAO | CAO | CAP | HAP | 0.1° | 0.5° |
