BF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAR | doub | 1.22Å | 1.23Å | |
| OAB | CAS | doub | 1.22Å | 1.23Å | |
| OAC | CAM | sing | 1.36Å | 1.38Å | |
| OAD | CAN | sing | 1.36Å | 1.37Å | |
| FAE | CAP | sing | 1.35Å | 1.33Å | |
| CLA | CAO | sing | 1.74Å | 1.71Å | |
| CAG | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAM | sing | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAQ | sing | 1.51Å | 1.48Å | |
| CAL | NAV | sing | 1.47Å | 1.45Å | |
| CAM | CAN | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | doub | 1.39Å | 1.37Å | Aromatic |
| CAP | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAR | CAT | sing | 1.47Å | 1.40Å | |
| CAR | NAV | sing | 1.35Å | 1.33Å | |
| CAS | CAU | sing | 1.47Å | 1.39Å | |
| CAS | NAV | sing | 1.34Å | 1.33Å | |
| CAT | CAU | doub | 1.41Å | 1.40Å | Aromatic |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAR | CAT | 125.5° | 125.7° |
| OAA | CAR | NAV | 124.8° | 125.7° |
| OAB | CAS | CAU | 125.4° | 125.7° |
| OAB | CAS | NAV | 125.7° | 125.7° |
| OAC | CAM | CAI | 121.3° | 119.9° |
| OAC | CAM | CAN | 119.0° | 119.8° |
| CAM | OAC | HOAC | 109.5° | 114.0° |
| OAD | CAN | CAM | 120.7° | 120.3° |
| OAD | CAN | CAU | 119.7° | 120.2° |
| CAN | OAD | HOAD | 109.5° | 114.0° |
| FAE | CAP | CAO | 118.5° | 120.0° |
| FAE | CAP | CAQ | 119.8° | 120.0° |
| CLA | CAO | CAH | 123.0° | 120.0° |
| CLA | CAO | CAP | 116.6° | 120.1° |
| CAH | CAG | CAJ | 121.9° | 120.1° |
| CAG | CAH | CAO | 117.8° | 120.1° |
| CAH | CAG | HAG | 119.1° | 120.0° |
| CAG | CAH | HAH | 121.1° | 120.0° |
| CAG | CAJ | CAQ | 118.8° | 120.0° |
| CAJ | CAG | HAG | 119.1° | 119.9° |
| CAG | CAJ | HAJ | 120.6° | 120.0° |
| CAH | CAO | CAP | 120.3° | 119.9° |
| CAO | CAH | HAH | 121.1° | 120.0° |
| CAK | CAI | CAM | 120.9° | 120.6° |
| CAI | CAK | CAT | 119.0° | 119.9° |
| CAK | CAI | HAI | 119.5° | 119.8° |
| CAI | CAK | HAK | 120.5° | 120.0° |
| CAI | CAM | CAN | 119.7° | 120.3° |
| CAM | CAI | HAI | 119.6° | 119.7° |
| CAJ | CAQ | CAL | 119.0° | 120.0° |
| CAJ | CAQ | CAP | 119.5° | 120.0° |
| CAQ | CAJ | HAJ | 120.7° | 120.0° |
| CAK | CAT | CAR | 133.8° | 134.2° |
| CAK | CAT | CAU | 120.9° | 119.9° |
| CAT | CAK | HAK | 120.5° | 120.0° |
| CAQ | CAL | NAV | 114.9° | 109.5° |
| CAL | CAQ | CAP | 121.3° | 120.0° |
| CAQ | CAL | HAL | 108.1° | 109.5° |
| CAQ | CAL | HALA | 108.1° | 109.5° |
| CAL | NAV | CAR | 125.0° | 124.4° |
| CAL | NAV | CAS | 125.4° | 124.5° |
| NAV | CAL | HAL | 108.1° | 109.5° |
| NAV | CAL | HALA | 108.1° | 109.4° |
| CAM | CAN | CAU | 119.6° | 119.5° |
| CAN | CAU | CAS | 133.2° | 134.3° |
| CAN | CAU | CAT | 120.0° | 119.9° |
| CAO | CAP | CAQ | 121.7° | 120.0° |
| CAT | CAR | NAV | 109.6° | 108.6° |
| CAR | CAT | CAU | 105.3° | 105.9° |
| CAR | NAV | CAS | 109.3° | 111.1° |
| CAU | CAS | NAV | 108.8° | 108.6° |
| CAS | CAU | CAT | 106.9° | 105.9° |
| HAL | CAL | HALA | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAR | CAT | CAK | 1.3° | 0.1° |
| OAA | CAR | NAV | CAL | 5.3° | 0.1° |
| OAA | CAR | CAT | NAV | 178.4° | 179.9° |
| OAA | CAR | NAV | CAS | 179.1° | 179.9° |
| OAA | CAR | CAT | CAU | 179.8° | 179.9° |
| OAB | CAS | NAV | CAL | 5.4° | 0.1° |
| OAB | CAS | CAU | CAN | 0.5° | 0.2° |
| OAB | CAS | NAV | CAR | 179.3° | 180.0° |
| OAB | CAS | CAU | NAV | 178.3° | 179.9° |
| OAB | CAS | CAU | CAT | 179.8° | 180.0° |
| OAC | CAM | CAN | OAD | 0.1° | 0.0° |
| OAC | CAM | CAI | CAK | 179.6° | 180.0° |
| OAC | CAM | CAI | CAN | 179.5° | 180.0° |
| OAC | CAM | CAN | CAU | 179.4° | 180.0° |
| OAC | CAM | CAI | HAI | 0.4° | 0.3° |
| OAD | CAN | CAM | CAI | 179.6° | 180.0° |
| OAD | CAN | CAM | CAU | 179.3° | 180.0° |
| OAD | CAN | CAU | CAS | 0.4° | 0.1° |
| OAD | CAN | CAU | CAT | 178.8° | 180.0° |
| FAE | CAP | CAO | CLA | 0.3° | 0.0° |
| FAE | CAP | CAO | CAH | 179.1° | 179.9° |
| FAE | CAP | CAQ | CAJ | 178.6° | 180.0° |
| FAE | CAP | CAQ | CAL | 4.4° | 0.0° |
| FAE | CAP | CAO | CAQ | 178.1° | 180.0° |
| CLA | CAO | CAH | CAG | 179.9° | 180.0° |
| CLA | CAO | CAH | CAP | 179.4° | 179.9° |
| CLA | CAO | CAP | CAQ | 177.8° | 180.0° |
| CLA | CAO | CAH | HAH | 0.1° | 0.1° |
| CAH | CAG | CAJ | HAG | 180.0° | 179.8° |
| CAG | CAH | CAO | HAH | 180.0° | 179.9° |
| CAH | CAG | CAJ | CAQ | 0.7° | 0.1° |
| CAG | CAH | CAO | CAP | 0.5° | 0.1° |
| CAH | CAG | CAJ | HAJ | 179.3° | 180.0° |
| CAJ | CAG | CAH | CAO | 1.2° | 0.0° |
| CAG | CAJ | CAQ | HAJ | 180.0° | 179.9° |
| CAG | CAJ | CAQ | CAL | 175.8° | 180.0° |
| CAG | CAJ | CAQ | CAP | 1.5° | 0.1° |
| CAJ | CAG | CAH | HAH | 178.8° | 179.9° |
| CAH | CAO | CAP | CAQ | 2.8° | 0.1° |
| CAO | CAH | CAG | HAG | 178.8° | 179.8° |
| CAK | CAI | CAM | HAI | 180.0° | 179.7° |
| CAI | CAK | CAT | HAK | 180.0° | 180.0° |
| CAK | CAI | CAM | CAN | 0.1° | 0.0° |
| CAI | CAK | CAT | CAR | 179.3° | 179.9° |
| CAI | CAK | CAT | CAU | 0.5° | 0.0° |
| CAM | CAI | CAK | CAT | 0.2° | 0.0° |
| CAI | CAM | CAN | CAU | 1.1° | 0.0° |
| CAI | CAM | OAC | HOAC | 180.0° | 90.0° |
| CAM | CAI | CAK | HAK | 179.8° | 180.0° |
| CAJ | CAQ | CAL | CAP | 174.2° | 179.9° |
| CAJ | CAQ | CAL | NAV | 101.4° | 105.0° |
| CAJ | CAQ | CAP | CAO | 3.2° | 0.0° |
| CAQ | CAJ | CAG | HAG | 179.2° | 179.8° |
| CAJ | CAQ | CAL | HAL | 19.4° | 135.0° |
| CAJ | CAQ | CAL | HALA | 137.8° | 15.0° |
| CAK | CAT | CAU | CAN | 1.6° | 0.1° |
| CAK | CAT | CAR | CAU | 178.9° | 180.0° |
| CAK | CAT | CAR | NAV | 179.7° | 180.0° |
| CAK | CAT | CAU | CAS | 179.0° | 179.9° |
| CAT | CAK | CAI | HAI | 179.8° | 179.7° |
| CAQ | CAL | NAV | HAL | 120.8° | 120.0° |
| CAQ | CAL | NAV | HALA | 120.8° | 120.0° |
| CAL | CAQ | CAP | CAO | 177.5° | 180.0° |
| CAQ | CAL | NAV | CAR | 73.1° | 90.0° |
| CAQ | CAL | NAV | CAS | 114.0° | 90.0° |
| CAL | CAQ | CAJ | HAJ | 4.2° | 0.1° |
| CAQ | CAL | HAL | HALA | 117.5° | 120.0° |
| NAV | CAL | CAQ | CAP | 84.4° | 75.0° |
| CAL | NAV | CAR | CAT | 176.3° | 180.0° |
| CAL | NAV | CAR | CAS | 173.9° | 179.9° |
| CAL | NAV | CAS | CAU | 176.3° | 180.0° |
| NAV | CAL | HAL | HALA | 117.5° | 119.9° |
| CAM | CAN | CAU | CAS | 178.9° | 179.9° |
| CAM | CAN | CAU | CAT | 1.9° | 0.1° |
| CAN | CAM | OAC | HOAC | 0.5° | 90.0° |
| CAM | CAN | OAD | HOAD | 178.8° | 90.0° |
| CAN | CAM | CAI | HAI | 179.9° | 179.7° |
| CAN | CAU | CAT | CAR | 179.3° | 179.9° |
| CAN | CAU | CAS | CAT | 179.3° | 179.9° |
| CAN | CAU | CAS | NAV | 177.7° | 179.9° |
| CAU | CAN | OAD | HOAD | 0.5° | 90.0° |
| CAP | CAO | CAH | HAH | 179.5° | 180.0° |
| CAP | CAQ | CAJ | HAJ | 178.5° | 180.0° |
| CAP | CAQ | CAL | HAL | 154.8° | 45.1° |
| CAP | CAQ | CAL | HALA | 36.4° | 165.1° |
| CAR | CAT | CAU | CAS | 0.1° | 0.0° |
| CAT | CAR | NAV | CAS | 2.4° | 0.0° |
| CAR | CAT | CAK | HAK | 0.7° | 0.0° |
| CAR | NAV | CAS | CAU | 2.5° | 0.0° |
| NAV | CAR | CAT | CAU | 1.4° | 0.0° |
| CAR | NAV | CAL | HAL | 47.7° | 30.1° |
| CAR | NAV | CAL | HALA | 166.1° | 150.0° |
| NAV | CAS | CAU | CAT | 1.6° | 0.0° |
| CAS | NAV | CAL | HAL | 125.2° | 150.0° |
| CAS | NAV | CAL | HALA | 6.8° | 30.0° |
| CAU | CAT | CAK | HAK | 179.4° | 180.0° |
| HAG | CAG | CAH | HAH | 1.2° | 0.3° |
| HAG | CAG | CAJ | HAJ | 0.7° | 0.1° |
| HAI | CAI | CAK | HAK | 0.2° | 0.3° |
