A93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | OAE | doub | 1.21Å | 1.23Å | |
| CAE | CAQ | sing | 1.48Å | 1.51Å | |
| CAE | O3 | sing | 1.35Å | 1.43Å | |
| CAQ | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | CAM | sing | 1.39Å | 1.42Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.37Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAR | CAM | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAF | sing | 1.47Å | 1.50Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAF | CAG | doub | 1.34Å | 1.33Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAS | sing | 1.47Å | 1.50Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAS | CAL | doub | 1.40Å | 1.40Å | Aromatic |
| CAS | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAO | CAB | sing | 1.51Å | 1.51Å | |
| CAO | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAP | OAD | sing | 1.36Å | 1.37Å | |
| CAP | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAN | CAA | sing | 1.51Å | 1.52Å | |
| CAN | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.54Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.54Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.54Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.54Å | Aromatic |
| C18 | C23 | doub | 1.39Å | 1.54Å | Aromatic |
| C18 | O3 | sing | 1.36Å | 1.68Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | F1 | sing | 1.35Å | 1.49Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAE | CAQ | 119.8° | 120.0° |
| OAE | CAE | O3 | 120.1° | 120.0° |
| CAQ | CAE | O3 | 120.1° | 120.0° |
| CAE | CAQ | CAI | 112.4° | 120.1° |
| CAE | CAQ | CAM | 127.2° | 120.1° |
| CAE | O3 | C18 | 73.7° | 117.0° |
| CAI | CAQ | CAM | 120.4° | 119.8° |
| CAQ | CAI | CAH | 120.3° | 120.2° |
| CAQ | CAI | HAI | 119.9° | 119.9° |
| CAQ | CAM | CAR | 119.1° | 119.7° |
| CAQ | CAM | HAM | 120.5° | 120.2° |
| CAH | CAI | HAI | 119.9° | 119.9° |
| CAI | CAH | CAJ | 119.5° | 120.3° |
| CAI | CAH | HAH | 120.3° | 119.9° |
| CAJ | CAH | HAH | 120.3° | 119.9° |
| CAH | CAJ | CAR | 122.3° | 120.1° |
| CAH | CAJ | HAJ | 118.9° | 119.9° |
| CAR | CAJ | HAJ | 118.9° | 120.0° |
| CAJ | CAR | CAM | 118.5° | 119.8° |
| CAJ | CAR | CAF | 114.5° | 120.1° |
| CAM | CAR | CAF | 127.1° | 120.1° |
| CAR | CAM | HAM | 120.4° | 120.1° |
| CAR | CAF | CAG | 126.2° | 120.0° |
| CAR | CAF | HAF | 116.9° | 120.0° |
| CAG | CAF | HAF | 116.9° | 120.0° |
| CAF | CAG | CAS | 122.8° | 120.0° |
| CAF | CAG | HAG | 118.6° | 119.9° |
| CAS | CAG | HAG | 118.6° | 120.0° |
| CAG | CAS | CAL | 119.8° | 120.1° |
| CAG | CAS | CAK | 121.7° | 120.1° |
| CAL | CAS | CAK | 118.6° | 119.8° |
| CAS | CAL | CAO | 121.7° | 119.9° |
| CAS | CAL | HAL | 119.1° | 120.1° |
| CAS | CAK | CAN | 121.1° | 119.9° |
| CAS | CAK | HAK | 119.4° | 120.1° |
| CAO | CAL | HAL | 119.1° | 120.1° |
| CAL | CAO | CAB | 121.8° | 119.9° |
| CAL | CAO | CAP | 118.0° | 120.1° |
| CAB | CAO | CAP | 120.2° | 120.0° |
| CAO | CAB | HAB | 109.5° | 109.5° |
| CAO | CAB | HABA | 109.5° | 109.4° |
| CAO | CAB | HABB | 109.5° | 109.5° |
| CAO | CAP | OAD | 119.5° | 119.9° |
| CAO | CAP | CAN | 121.8° | 120.2° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| OAD | CAP | CAN | 118.7° | 119.9° |
| CAP | OAD | HOAD | 109.5° | 114.1° |
| CAP | CAN | CAA | 120.2° | 119.9° |
| CAP | CAN | CAK | 118.8° | 120.2° |
| CAA | CAN | CAK | 121.0° | 119.9° |
| CAN | CAA | HAA | 109.5° | 109.5° |
| CAN | CAA | HAAA | 109.5° | 109.5° |
| CAN | CAA | HAAB | 109.5° | 109.4° |
| CAN | CAK | HAK | 119.4° | 120.1° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.4° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | C23 | 120.0° | 120.0° |
| C19 | C18 | O3 | 112.6° | 120.0° |
| C18 | C19 | H16 | 120.0° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | H16 | 120.0° | 120.0° |
| C19 | C20 | H17 | 120.0° | 119.9° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C21 | C20 | H17 | 120.0° | 120.0° |
| C20 | C21 | F1 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.1° |
| C22 | C21 | F1 | 120.0° | 120.0° |
| C21 | C22 | H18 | 120.0° | 120.0° |
| C22 | C23 | C18 | 120.0° | 119.9° |
| C23 | C22 | H18 | 120.0° | 120.0° |
| C22 | C23 | H19 | 120.0° | 120.0° |
| C23 | C18 | O3 | 75.9° | 120.0° |
| C18 | C23 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAE | CAQ | O3 | 180.0° | 179.7° |
| OAE | CAE | CAQ | CAI | 88.2° | 180.0° |
| OAE | CAE | CAQ | CAM | 91.0° | 0.4° |
| OAE | CAE | O3 | C18 | 56.9° | 4.9° |
| CAE | CAQ | CAI | CAM | 179.2° | 179.6° |
| CAE | CAQ | CAI | CAH | 180.0° | 180.0° |
| CAE | CAQ | CAI | HAI | 0.0° | 0.1° |
| CAE | CAQ | CAM | CAR | 180.0° | 179.7° |
| CAE | CAQ | CAM | HAM | 0.1° | 0.1° |
| CAQ | CAE | O3 | C18 | 123.2° | 174.8° |
| O3 | CAE | CAQ | CAI | 91.9° | 0.4° |
| O3 | CAE | CAQ | CAM | 89.0° | 180.0° |
| CAE | O3 | C18 | C19 | 103.2° | 77.0° |
| CAE | O3 | C18 | C23 | 139.8° | 103.2° |
| CAQ | CAI | CAH | HAI | 180.0° | 179.9° |
| CAQ | CAI | CAH | CAJ | 0.7° | 0.1° |
| CAQ | CAI | CAH | HAH | 179.3° | 179.9° |
| CAI | CAQ | CAM | CAR | 0.8° | 0.7° |
| CAI | CAQ | CAM | HAM | 179.2° | 179.7° |
| CAM | CAQ | CAI | CAH | 0.8° | 0.4° |
| CAM | CAQ | CAI | HAI | 179.2° | 179.7° |
| CAQ | CAM | CAR | CAJ | 0.8° | 0.6° |
| CAQ | CAM | CAR | HAM | 180.0° | 179.7° |
| CAQ | CAM | CAR | CAF | 179.5° | 179.6° |
| CAI | CAH | CAJ | HAH | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAR | 0.7° | 0.0° |
| CAI | CAH | CAJ | HAJ | 179.3° | 180.0° |
| HAI | CAI | CAH | CAJ | 179.3° | 180.0° |
| HAI | CAI | CAH | HAH | 0.7° | 0.0° |
| CAH | CAJ | CAR | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAR | CAM | 0.8° | 0.3° |
| CAH | CAJ | CAR | CAF | 179.5° | 180.0° |
| HAH | CAH | CAJ | CAR | 179.3° | 180.0° |
| HAH | CAH | CAJ | HAJ | 0.7° | 0.0° |
| CAJ | CAR | CAM | CAF | 179.7° | 179.8° |
| CAJ | CAR | CAM | HAM | 179.2° | 179.7° |
| CAJ | CAR | CAF | CAG | 169.8° | 0.0° |
| CAJ | CAR | CAF | HAF | 10.2° | 180.0° |
| HAJ | CAJ | CAR | CAM | 179.2° | 179.7° |
| HAJ | CAJ | CAR | CAF | 0.5° | 0.0° |
| CAM | CAR | CAF | CAG | 10.5° | 179.7° |
| CAM | CAR | CAF | HAF | 169.5° | 0.3° |
| CAF | CAR | CAM | HAM | 0.5° | 0.0° |
| CAR | CAF | CAG | HAF | 180.0° | 180.0° |
| CAR | CAF | CAG | CAS | 177.6° | 180.0° |
| CAR | CAF | CAG | HAG | 2.4° | 0.1° |
| CAF | CAG | CAS | HAG | 180.0° | 179.9° |
| CAF | CAG | CAS | CAL | 166.2° | 180.0° |
| CAF | CAG | CAS | CAK | 14.0° | 0.3° |
| HAF | CAF | CAG | CAS | 2.4° | 0.0° |
| HAF | CAF | CAG | HAG | 177.6° | 179.9° |
| CAG | CAS | CAL | CAK | 179.8° | 179.8° |
| CAG | CAS | CAL | CAO | 178.6° | 180.0° |
| CAG | CAS | CAL | HAL | 1.3° | 0.0° |
| CAG | CAS | CAK | CAN | 179.1° | 179.8° |
| CAG | CAS | CAK | HAK | 0.9° | 0.0° |
| HAG | CAG | CAS | CAL | 13.8° | 0.0° |
| HAG | CAG | CAS | CAK | 166.0° | 179.8° |
| CAS | CAL | CAO | HAL | 180.0° | 179.9° |
| CAS | CAL | CAO | CAB | 179.6° | 179.9° |
| CAS | CAL | CAO | CAP | 1.1° | 0.0° |
| CAL | CAS | CAK | CAN | 1.1° | 0.4° |
| CAL | CAS | CAK | HAK | 178.9° | 179.7° |
| CAK | CAS | CAL | CAO | 1.6° | 0.2° |
| CAK | CAS | CAL | HAL | 178.4° | 179.7° |
| CAS | CAK | CAN | CAP | 0.2° | 0.4° |
| CAS | CAK | CAN | CAA | 178.6° | 179.8° |
| CAS | CAK | CAN | HAK | 180.0° | 179.8° |
| CAL | CAO | CAB | CAP | 179.3° | 180.0° |
| CAL | CAO | CAB | HAB | 175.7° | 90.0° |
| CAL | CAO | CAB | HABA | 55.7° | 150.0° |
| CAL | CAO | CAB | HABB | 64.3° | 30.0° |
| CAL | CAO | CAP | OAD | 180.0° | 180.0° |
| CAL | CAO | CAP | CAN | 0.1° | 0.0° |
| HAL | CAL | CAO | CAB | 0.4° | 0.0° |
| HAL | CAL | CAO | CAP | 178.9° | 180.0° |
| CAO | CAB | HAB | HABA | 120.0° | 120.0° |
| CAO | CAB | HAB | HABB | 120.0° | 120.0° |
| CAO | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | CAO | CAP | OAD | 0.8° | 0.0° |
| CAB | CAO | CAP | CAN | 179.4° | 179.9° |
| CAP | CAO | CAB | HAB | 3.6° | 90.0° |
| CAP | CAO | CAB | HABA | 123.5° | 30.0° |
| CAP | CAO | CAB | HABB | 116.4° | 150.0° |
| CAO | CAP | OAD | CAN | 179.8° | 179.9° |
| CAO | CAP | OAD | HOAD | 105.2° | 90.0° |
| CAO | CAP | CAN | CAA | 179.1° | 180.0° |
| CAO | CAP | CAN | CAK | 0.3° | 0.2° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| OAD | CAP | CAN | CAA | 0.8° | 0.1° |
| OAD | CAP | CAN | CAK | 179.5° | 179.7° |
| CAN | CAP | OAD | HOAD | 74.6° | 89.9° |
| CAP | CAN | CAA | CAK | 178.7° | 179.8° |
| CAP | CAN | CAA | HAA | 168.4° | 90.0° |
| CAP | CAN | CAA | HAAA | 48.4° | 150.0° |
| CAP | CAN | CAA | HAAB | 71.6° | 29.9° |
| CAP | CAN | CAK | HAK | 179.8° | 179.7° |
| CAN | CAA | HAA | HAAA | 120.0° | 120.1° |
| CAN | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAN | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAN | CAK | HAK | 1.4° | 0.0° |
| CAK | CAN | CAA | HAA | 12.9° | 89.8° |
| CAK | CAN | CAA | HAAA | 132.9° | 30.2° |
| CAK | CAN | CAA | HAAB | 107.1° | 150.3° |
| HAA | CAA | HAAA | HAAB | 119.9° | 120.0° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C23 | C22 | 0.0° | 0.1° |
| C19 | C18 | C23 | O3 | 108.2° | 179.7° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C23 | H19 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C20 | C19 | C18 | O3 | 86.3° | 179.7° |
| C19 | C20 | C21 | F1 | 180.0° | 180.0° |
| C20 | C21 | C22 | F1 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C19 | H16 | 180.0° | 180.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | H18 | 180.0° | 179.9° |
| C21 | C22 | C23 | C18 | 0.0° | 0.2° |
| C22 | C21 | C20 | H17 | 180.0° | 179.9° |
| C21 | C22 | C23 | H19 | 180.0° | 179.9° |
| C22 | C23 | C18 | H19 | 180.0° | 179.9° |
| C22 | C23 | C18 | O3 | 108.2° | 179.8° |
| C23 | C22 | C21 | F1 | 180.0° | 180.0° |
| C23 | C18 | C19 | H16 | 179.9° | 180.0° |
| C18 | C23 | C22 | H18 | 180.0° | 179.9° |
| O3 | C18 | C19 | H16 | 93.7° | 0.2° |
| O3 | C18 | C23 | H19 | 71.8° | 0.3° |
| H16 | C19 | C20 | H17 | 0.0° | 0.0° |
| H17 | C20 | C21 | F1 | 0.0° | 0.0° |
| F1 | C21 | C22 | H18 | 0.0° | 0.0° |
| H18 | C22 | C23 | H19 | 0.0° | 0.0° |
