HHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAQ | doub | 1.22Å | 1.24Å | |
| CAJ | CAI | doub | 1.37Å | 1.40Å | Aromatic |
| CAJ | CAS | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAS | sing | 1.47Å | 1.39Å | |
| CAQ | CAO | sing | 1.42Å | 1.40Å | |
| CAS | CAR | doub | 1.41Å | 1.39Å | Aromatic |
| CAM | OAB | sing | 1.36Å | 1.37Å | |
| CAM | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| OAC | CAO | sing | 1.36Å | 1.35Å | |
| CAO | CAP | doub | 1.36Å | 1.40Å | |
| CAR | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | OAL | sing | 1.35Å | 1.34Å | |
| CAP | OAL | sing | 1.34Å | 1.36Å | |
| CAP | CAN | sing | 1.48Å | 1.42Å | |
| CAN | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAG | sing | 1.40Å | 1.40Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| OAB | H7 | sing | 0.97Å | 0.95Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| OAC | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAQ | CAS | 121.2° | 121.3° |
| OAA | CAQ | CAO | 120.6° | 121.3° |
| CAI | CAJ | CAS | 118.7° | 119.8° |
| CAJ | CAI | CAM | 120.7° | 120.4° |
| CAJ | CAI | H8 | 119.6° | 119.8° |
| CAI | CAJ | H9 | 120.7° | 120.1° |
| CAJ | CAS | CAQ | 121.1° | 121.3° |
| CAJ | CAS | CAR | 120.0° | 120.3° |
| CAS | CAJ | H9 | 120.6° | 120.1° |
| CAI | CAM | OAB | 120.1° | 119.7° |
| CAI | CAM | CAK | 120.2° | 120.6° |
| CAM | CAI | H8 | 119.6° | 119.8° |
| CAS | CAQ | CAO | 118.2° | 117.4° |
| CAQ | CAS | CAR | 118.9° | 118.5° |
| CAQ | CAO | OAC | 117.5° | 120.3° |
| CAQ | CAO | CAP | 121.0° | 119.4° |
| CAS | CAR | CAK | 121.4° | 119.3° |
| CAS | CAR | OAL | 121.9° | 119.9° |
| OAB | CAM | CAK | 119.8° | 119.7° |
| CAM | OAB | H7 | 109.5° | 114.0° |
| CAM | CAK | CAR | 118.9° | 119.7° |
| CAM | CAK | H6 | 120.5° | 120.1° |
| OAC | CAO | CAP | 121.4° | 120.3° |
| CAO | OAC | H10 | 109.5° | 114.0° |
| CAO | CAP | OAL | 118.9° | 122.4° |
| CAO | CAP | CAN | 125.6° | 118.8° |
| CAK | CAR | OAL | 116.7° | 120.8° |
| CAR | CAK | H6 | 120.5° | 120.1° |
| CAR | OAL | CAP | 121.1° | 122.4° |
| OAL | CAP | CAN | 115.4° | 118.8° |
| CAP | CAN | CAH | 123.8° | 120.1° |
| CAP | CAN | CAG | 118.7° | 120.2° |
| CAH | CAN | CAG | 117.4° | 119.7° |
| CAN | CAH | CAF | 121.8° | 119.8° |
| CAN | CAH | H5 | 119.1° | 120.1° |
| CAN | CAG | CAE | 120.7° | 119.8° |
| CAN | CAG | H1 | 119.6° | 120.1° |
| CAH | CAF | CAD | 119.8° | 120.2° |
| CAH | CAF | H4 | 120.1° | 119.9° |
| CAF | CAH | H5 | 119.1° | 120.1° |
| CAG | CAE | CAD | 121.2° | 120.2° |
| CAE | CAG | H1 | 119.7° | 120.1° |
| CAG | CAE | H2 | 119.4° | 119.9° |
| CAF | CAD | CAE | 119.0° | 120.3° |
| CAF | CAD | H3 | 120.5° | 119.9° |
| CAD | CAF | H4 | 120.1° | 119.9° |
| CAD | CAE | H2 | 119.4° | 119.9° |
| CAE | CAD | H3 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAQ | CAS | CAJ | 0.8° | 0.0° |
| OAA | CAQ | CAS | CAO | 177.8° | 179.8° |
| OAA | CAQ | CAS | CAR | 179.4° | 180.0° |
| OAA | CAQ | CAO | OAC | 1.7° | 0.3° |
| OAA | CAQ | CAO | CAP | 179.5° | 179.7° |
| CAI | CAJ | CAS | H9 | 180.0° | 180.0° |
| CAJ | CAI | CAM | H8 | 180.0° | 180.0° |
| CAI | CAJ | CAS | CAQ | 179.9° | 180.0° |
| CAI | CAJ | CAS | CAR | 1.2° | 0.0° |
| CAJ | CAI | CAM | OAB | 179.8° | 180.0° |
| CAJ | CAI | CAM | CAK | 0.6° | 0.0° |
| CAS | CAJ | CAI | CAM | 1.1° | 0.0° |
| CAJ | CAS | CAQ | CAR | 178.7° | 179.9° |
| CAJ | CAS | CAQ | CAO | 177.1° | 179.7° |
| CAJ | CAS | CAR | CAK | 1.0° | 0.1° |
| CAJ | CAS | CAR | OAL | 179.1° | 180.0° |
| CAS | CAJ | CAI | H8 | 179.0° | 180.0° |
| CAI | CAM | OAB | CAK | 179.2° | 180.0° |
| CAI | CAM | CAK | CAR | 0.3° | 0.1° |
| CAI | CAM | CAK | H6 | 179.7° | 180.0° |
| CAI | CAM | OAB | H7 | 180.0° | 90.0° |
| CAM | CAI | CAJ | H9 | 178.9° | 180.0° |
| CAS | CAQ | CAO | OAC | 179.6° | 180.0° |
| CAS | CAQ | CAO | CAP | 2.6° | 0.5° |
| CAQ | CAS | CAR | CAK | 179.6° | 180.0° |
| CAQ | CAS | CAR | OAL | 0.4° | 0.1° |
| CAQ | CAS | CAJ | H9 | 0.1° | 0.0° |
| CAO | CAQ | CAS | CAR | 1.6° | 0.2° |
| CAQ | CAO | OAC | CAP | 177.8° | 179.5° |
| CAQ | CAO | CAP | OAL | 1.7° | 0.5° |
| CAQ | CAO | CAP | CAN | 176.8° | 179.7° |
| CAQ | CAO | OAC | H10 | 0.8° | 0.0° |
| CAS | CAR | CAK | CAM | 0.5° | 0.1° |
| CAS | CAR | CAK | OAL | 179.9° | 179.9° |
| CAS | CAR | OAL | CAP | 1.5° | 0.1° |
| CAS | CAR | CAK | H6 | 179.5° | 180.0° |
| CAR | CAS | CAJ | H9 | 178.8° | 180.0° |
| OAB | CAM | CAK | CAR | 179.5° | 179.9° |
| OAB | CAM | CAK | H6 | 0.5° | 0.0° |
| OAB | CAM | CAI | H8 | 0.2° | 0.0° |
| CAM | CAK | CAR | H6 | 180.0° | 179.9° |
| CAM | CAK | CAR | OAL | 179.6° | 180.0° |
| CAK | CAM | OAB | H7 | 0.7° | 90.0° |
| CAK | CAM | CAI | H8 | 179.4° | 180.0° |
| OAC | CAO | CAP | OAL | 179.4° | 180.0° |
| OAC | CAO | CAP | CAN | 5.5° | 0.3° |
| CAO | CAP | OAL | CAR | 0.4° | 0.2° |
| CAO | CAP | OAL | CAN | 175.6° | 179.7° |
| CAO | CAP | CAN | CAH | 5.6° | 132.6° |
| CAO | CAP | CAN | CAG | 171.0° | 48.0° |
| CAP | CAO | OAC | H10 | 178.6° | 179.5° |
| CAK | CAR | OAL | CAP | 178.6° | 180.0° |
| CAR | OAL | CAP | CAN | 175.2° | 180.0° |
| OAL | CAR | CAK | H6 | 0.4° | 0.1° |
| OAL | CAP | CAN | CAH | 179.1° | 47.2° |
| OAL | CAP | CAN | CAG | 4.3° | 132.3° |
| CAP | CAN | CAH | CAG | 176.6° | 179.5° |
| CAP | CAN | CAH | CAF | 177.8° | 180.0° |
| CAP | CAN | CAG | CAE | 179.0° | 180.0° |
| CAP | CAN | CAG | H1 | 1.0° | 0.2° |
| CAP | CAN | CAH | H5 | 2.2° | 0.2° |
| CAN | CAH | CAF | H5 | 180.0° | 179.7° |
| CAH | CAN | CAG | CAE | 2.2° | 0.5° |
| CAN | CAH | CAF | CAD | 0.1° | 0.3° |
| CAH | CAN | CAG | H1 | 177.8° | 179.7° |
| CAN | CAH | CAF | H4 | 179.9° | 179.8° |
| CAG | CAN | CAH | CAF | 1.2° | 0.6° |
| CAN | CAG | CAE | H1 | 180.0° | 179.8° |
| CAN | CAG | CAE | CAD | 2.2° | 0.3° |
| CAN | CAG | CAE | H2 | 177.7° | 179.8° |
| CAG | CAN | CAH | H5 | 178.8° | 179.7° |
| CAH | CAF | CAD | H4 | 180.0° | 179.9° |
| CAH | CAF | CAD | CAE | 0.1° | 0.0° |
| CAH | CAF | CAD | H3 | 179.9° | 179.9° |
| CAG | CAE | CAD | CAF | 1.1° | 0.0° |
| CAG | CAE | CAD | H2 | 180.0° | 180.0° |
| CAG | CAE | CAD | H3 | 178.9° | 180.0° |
| CAF | CAD | CAE | H3 | 180.0° | 180.0° |
| CAF | CAD | CAE | H2 | 178.8° | 180.0° |
| CAD | CAF | CAH | H5 | 179.9° | 180.0° |
| CAD | CAE | CAG | H1 | 177.7° | 180.0° |
| CAE | CAD | CAF | H4 | 179.9° | 180.0° |
| H1 | CAG | CAE | H2 | 2.3° | 0.0° |
| H2 | CAE | CAD | H3 | 1.2° | 0.0° |
| H3 | CAD | CAF | H4 | 0.1° | 0.0° |
| H4 | CAF | CAH | H5 | 0.1° | 0.0° |
| H8 | CAI | CAJ | H9 | 1.1° | 0.0° |
