A64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAS | C1 | sing | 1.53Å | 1.52Å | |
| CAP | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAP | C1 | sing | 1.51Å | 1.49Å | |
| CAO | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAK | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAK | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAI | sing | 1.48Å | 1.46Å | |
| CAI | OAJ | sing | 1.34Å | 1.37Å | |
| CAI | CAH | doub | 1.36Å | 1.42Å | |
| OAJ | CAF | sing | 1.35Å | 1.34Å | |
| CAF | CAA | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | doub | 1.40Å | 1.46Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.41Å | Aromatic |
| CAE | CAG | sing | 1.48Å | 1.49Å | |
| CAG | OAQ | doub | 1.22Å | 1.27Å | |
| CAG | CAH | sing | 1.41Å | 1.39Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| CAS | HAS1 | sing | 1.09Å | 1.10Å | |
| CAS | HAS2 | sing | 1.09Å | 1.10Å | |
| CAS | HAS3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | C1 | CAP | 109.4° | 109.5° |
| CAS | C1 | C | 111.8° | 109.4° |
| C1 | CAS | HAS1 | 109.5° | 109.5° |
| C1 | CAS | HAS2 | 109.5° | 109.5° |
| C1 | CAS | HAS3 | 109.5° | 109.5° |
| CAS | C1 | H1 | 108.2° | 109.5° |
| CAO | CAP | CAL | 117.8° | 120.3° |
| CAO | CAP | C1 | 122.1° | 119.9° |
| CAP | CAO | CAN | 120.5° | 120.2° |
| CAP | CAO | HAO | 119.7° | 120.0° |
| CAL | CAP | C1 | 120.1° | 119.8° |
| CAP | CAL | CAM | 122.3° | 120.1° |
| CAP | CAL | HAL | 118.9° | 120.0° |
| CAP | C1 | C | 110.6° | 109.5° |
| CAP | C1 | H1 | 108.6° | 109.5° |
| CAO | CAN | CAK | 121.1° | 119.8° |
| CAN | CAO | HAO | 119.7° | 119.8° |
| CAO | CAN | HAN | 119.4° | 120.1° |
| CAN | CAK | CAM | 118.5° | 119.7° |
| CAN | CAK | CAI | 122.4° | 120.1° |
| CAK | CAN | HAN | 119.5° | 120.0° |
| CAL | CAM | CAK | 119.6° | 119.9° |
| CAM | CAL | HAL | 118.9° | 119.9° |
| CAL | CAM | HAM | 120.2° | 120.1° |
| CAM | CAK | CAI | 118.7° | 120.2° |
| CAK | CAM | HAM | 120.2° | 120.1° |
| CAK | CAI | OAJ | 114.6° | 118.7° |
| CAK | CAI | CAH | 124.3° | 118.7° |
| OAJ | CAI | CAH | 121.0° | 122.6° |
| CAI | OAJ | CAF | 122.4° | 122.3° |
| CAI | CAH | CAG | 120.7° | 119.5° |
| CAI | CAH | HAH | 119.6° | 120.3° |
| OAJ | CAF | CAA | 120.9° | 120.8° |
| OAJ | CAF | CAE | 120.2° | 119.8° |
| CAA | CAF | CAE | 118.9° | 119.4° |
| CAF | CAA | CAB | 120.4° | 119.9° |
| CAF | CAA | HAA | 119.8° | 120.0° |
| CAF | CAE | CAD | 118.3° | 120.2° |
| CAF | CAE | CAG | 117.9° | 118.5° |
| CAA | CAB | CAC | 121.2° | 120.7° |
| CAB | CAA | HAA | 119.8° | 120.1° |
| CAA | CAB | HAB | 119.4° | 119.6° |
| CAB | CAC | CAD | 119.7° | 120.3° |
| CAC | CAB | HAB | 119.4° | 119.7° |
| CAB | CAC | HAC | 120.2° | 119.9° |
| CAC | CAD | CAE | 121.4° | 119.6° |
| CAD | CAC | HAC | 120.2° | 119.8° |
| CAC | CAD | HAD | 119.3° | 120.2° |
| CAD | CAE | CAG | 123.8° | 121.3° |
| CAE | CAD | HAD | 119.3° | 120.2° |
| CAE | CAG | OAQ | 120.9° | 121.4° |
| CAE | CAG | CAH | 117.8° | 117.3° |
| OAQ | CAG | CAH | 121.4° | 121.3° |
| CAG | CAH | HAH | 119.6° | 120.2° |
| C | C1 | H1 | 108.1° | 109.5° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| HAS1 | CAS | HAS2 | 109.4° | 109.5° |
| HAS1 | CAS | HAS3 | 109.5° | 109.4° |
| HAS2 | CAS | HAS3 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | C1 | CAP | CAO | 60.7° | 120.0° |
| CAS | C1 | CAP | CAL | 118.2° | 59.7° |
| CAS | C1 | CAP | C | 123.6° | 120.0° |
| CAS | C1 | CAP | H1 | 118.0° | 120.0° |
| CAS | C1 | C | H1 | 119.0° | 120.0° |
| C1 | CAS | HAS1 | HAS2 | 120.0° | 120.0° |
| C1 | CAS | HAS1 | HAS3 | 120.0° | 120.0° |
| C1 | CAS | HAS2 | HAS3 | 120.0° | 120.0° |
| CAS | C1 | C | HC1 | 180.0° | 60.0° |
| CAS | C1 | C | HC2 | 60.0° | 60.0° |
| CAS | C1 | C | HC3 | 60.0° | 179.9° |
| CAO | CAP | CAL | C1 | 179.0° | 179.8° |
| CAP | CAO | CAN | HAO | 180.0° | 180.0° |
| CAP | CAO | CAN | CAK | 3.2° | 0.0° |
| CAO | CAP | CAL | CAM | 1.1° | 0.1° |
| CAO | CAP | C1 | C | 62.9° | 120.0° |
| CAO | CAP | C1 | H1 | 178.7° | 0.0° |
| CAO | CAP | CAL | HAL | 178.9° | 180.0° |
| CAP | CAO | CAN | HAN | 176.8° | 180.0° |
| CAL | CAP | CAO | CAN | 1.3° | 0.0° |
| CAP | CAL | CAM | HAL | 180.0° | 179.9° |
| CAP | CAL | CAM | CAK | 2.7° | 0.1° |
| CAL | CAP | C1 | C | 118.2° | 60.2° |
| CAL | CAP | C1 | H1 | 0.3° | 179.8° |
| CAL | CAP | CAO | HAO | 178.7° | 180.0° |
| CAP | CAL | CAM | HAM | 177.3° | 180.0° |
| C1 | CAP | CAO | CAN | 179.7° | 179.8° |
| C1 | CAP | CAL | CAM | 179.9° | 179.7° |
| CAP | C1 | C | H1 | 118.7° | 120.0° |
| CAP | C1 | CAS | HAS1 | 180.0° | 60.0° |
| CAP | C1 | CAS | HAS2 | 60.0° | 180.0° |
| CAP | C1 | CAS | HAS3 | 60.0° | 60.0° |
| C1 | CAP | CAO | HAO | 0.3° | 0.3° |
| C1 | CAP | CAL | HAL | 0.1° | 0.2° |
| CAP | C1 | C | HC1 | 57.8° | 60.0° |
| CAP | C1 | C | HC2 | 62.3° | 180.0° |
| CAP | C1 | C | HC3 | 177.8° | 60.0° |
| CAO | CAN | CAK | HAN | 180.0° | 180.0° |
| CAO | CAN | CAK | CAM | 4.6° | 0.0° |
| CAO | CAN | CAK | CAI | 177.4° | 180.0° |
| CAN | CAK | CAM | CAL | 4.3° | 0.1° |
| CAN | CAK | CAM | CAI | 173.0° | 180.0° |
| CAN | CAK | CAI | OAJ | 176.9° | 0.0° |
| CAN | CAK | CAI | CAH | 0.3° | 179.8° |
| CAK | CAN | CAO | HAO | 176.8° | 180.0° |
| CAN | CAK | CAM | HAM | 175.6° | 180.0° |
| CAL | CAM | CAK | HAM | 180.0° | 179.9° |
| CAL | CAM | CAK | CAI | 177.4° | 179.9° |
| CAM | CAK | CAI | OAJ | 4.2° | 180.0° |
| CAM | CAK | CAI | CAH | 172.5° | 0.2° |
| CAK | CAM | CAL | HAL | 177.3° | 180.0° |
| CAM | CAK | CAN | HAN | 175.4° | 180.0° |
| CAK | CAI | OAJ | CAH | 176.8° | 179.7° |
| CAK | CAI | OAJ | CAF | 177.4° | 180.0° |
| CAK | CAI | CAH | CAG | 178.6° | 179.8° |
| CAI | CAK | CAN | HAN | 2.6° | 0.0° |
| CAI | CAK | CAM | HAM | 2.6° | 0.0° |
| CAK | CAI | CAH | HAH | 1.3° | 0.0° |
| CAI | OAJ | CAF | CAA | 179.7° | 180.0° |
| CAI | OAJ | CAF | CAE | 0.4° | 0.0° |
| OAJ | CAI | CAH | CAG | 2.2° | 0.5° |
| OAJ | CAI | CAH | HAH | 177.8° | 179.8° |
| CAH | CAI | OAJ | CAF | 0.6° | 0.3° |
| CAI | CAH | CAG | CAE | 2.6° | 0.5° |
| CAI | CAH | CAG | OAQ | 176.2° | 179.8° |
| CAI | CAH | CAG | HAH | 180.0° | 179.8° |
| OAJ | CAF | CAA | CAE | 179.3° | 180.0° |
| OAJ | CAF | CAA | CAB | 179.3° | 180.0° |
| OAJ | CAF | CAE | CAD | 179.8° | 180.0° |
| OAJ | CAF | CAE | CAG | 0.2° | 0.0° |
| OAJ | CAF | CAA | HAA | 0.7° | 0.1° |
| CAF | CAA | CAB | HAA | 180.0° | 180.0° |
| CAF | CAA | CAB | CAC | 2.3° | 0.0° |
| CAA | CAF | CAE | CAD | 1.0° | 0.0° |
| CAA | CAF | CAE | CAG | 179.1° | 180.0° |
| CAF | CAA | CAB | HAB | 177.7° | 180.0° |
| CAE | CAF | CAA | CAB | 0.1° | 0.0° |
| CAF | CAE | CAD | CAC | 0.5° | 0.0° |
| CAF | CAE | CAD | CAG | 179.9° | 180.0° |
| CAF | CAE | CAG | OAQ | 177.1° | 180.0° |
| CAF | CAE | CAG | CAH | 1.6° | 0.2° |
| CAE | CAF | CAA | HAA | 179.9° | 180.0° |
| CAF | CAE | CAD | HAD | 179.5° | 180.0° |
| CAA | CAB | CAC | HAB | 180.0° | 179.9° |
| CAA | CAB | CAC | CAD | 3.7° | 0.0° |
| CAA | CAB | CAC | HAC | 176.3° | 180.0° |
| CAB | CAC | CAD | HAC | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 2.8° | 0.0° |
| CAC | CAB | CAA | HAA | 177.7° | 179.9° |
| CAB | CAC | CAD | HAD | 177.2° | 180.0° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAG | 179.4° | 179.9° |
| CAD | CAC | CAB | HAB | 176.2° | 180.0° |
| CAD | CAE | CAG | OAQ | 3.0° | 0.0° |
| CAD | CAE | CAG | CAH | 178.3° | 179.8° |
| CAE | CAD | CAC | HAC | 177.2° | 179.9° |
| CAE | CAG | OAQ | CAH | 178.7° | 179.8° |
| CAE | CAG | CAH | HAH | 177.4° | 179.8° |
| CAG | CAE | CAD | HAD | 0.5° | 0.0° |
| OAQ | CAG | CAH | HAH | 3.8° | 0.0° |
| C | C1 | CAS | HAS1 | 57.1° | 180.0° |
| C | C1 | CAS | HAS2 | 62.9° | 60.0° |
| C | C1 | CAS | HAS3 | 177.2° | 60.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| HAS1 | CAS | HAS2 | HAS3 | 120.0° | 120.0° |
| HAS1 | CAS | C1 | H1 | 61.8° | 60.0° |
| HAS2 | CAS | C1 | H1 | 178.2° | 59.9° |
| HAS3 | CAS | C1 | H1 | 58.2° | 180.0° |
| H1 | C1 | C | HC1 | 61.0° | NaN° |
| H1 | C1 | C | HC2 | 179.0° | 60.0° |
| H1 | C1 | C | HC3 | 59.0° | 60.1° |
| HAO | CAO | CAN | HAN | 3.2° | 0.0° |
| HAL | CAL | CAM | HAM | 2.7° | 0.1° |
| HAA | CAA | CAB | HAB | 2.3° | 0.0° |
| HAB | CAB | CAC | HAC | 3.8° | 0.1° |
| HAC | CAC | CAD | HAD | 2.8° | 0.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
