KFZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | CAQ | sing | 1.74Å | 1.72Å | |
| CAQ | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CL2 | sing | 1.74Å | 1.72Å | |
| CAO | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAJ | sing | 1.51Å | 1.54Å | |
| CAJ | SAN | sing | 1.81Å | 1.82Å | |
| SAN | CAT | sing | 1.76Å | 1.73Å | |
| CAT | NAL | sing | 1.33Å | 1.32Å | Aromatic |
| CAT | NAM | doub | 1.32Å | 1.34Å | Aromatic |
| NAL | CAU | doub | 1.33Å | 1.30Å | Aromatic |
| NAM | NAV | sing | 1.40Å | 1.24Å | Aromatic |
| NAV | CAU | sing | 1.37Å | 1.41Å | Aromatic |
| NAV | CAP | sing | 1.36Å | 1.39Å | Aromatic |
| CAU | NAK | sing | 1.34Å | 1.32Å | Aromatic |
| NAK | CAR | doub | 1.32Å | 1.35Å | Aromatic |
| CAR | CAI | sing | 1.51Å | 1.54Å | |
| CAR | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAA | sing | 1.53Å | 1.56Å | |
| CAH | CAP | doub | 1.37Å | 1.39Å | Aromatic |
| CAP | OAB | sing | 1.35Å | 1.35Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | CAQ | CAF | 120.7° | 120.0° |
| CL1 | CAQ | CAS | 117.8° | 120.0° |
| CAF | CAQ | CAS | 121.5° | 120.0° |
| CAQ | CAF | CAE | 119.3° | 120.0° |
| CAQ | CAF | HAF | 120.4° | 120.0° |
| CAQ | CAS | CAG | 118.7° | 120.0° |
| CAQ | CAS | CAJ | 123.0° | 120.0° |
| CAF | CAE | CAO | 119.6° | 120.1° |
| CAE | CAF | HAF | 120.4° | 120.0° |
| CAF | CAE | HAE | 120.2° | 120.0° |
| CAE | CAO | CL2 | 120.3° | 120.1° |
| CAE | CAO | CAG | 120.6° | 120.0° |
| CAO | CAE | HAE | 120.2° | 120.0° |
| CL2 | CAO | CAG | 119.1° | 120.0° |
| CAO | CAG | CAS | 120.3° | 120.0° |
| CAO | CAG | HAG | 119.8° | 119.9° |
| CAG | CAS | CAJ | 118.4° | 120.0° |
| CAS | CAG | HAG | 119.8° | 120.1° |
| CAS | CAJ | SAN | 114.4° | 109.5° |
| CAS | CAJ | HAJ1 | 108.2° | 109.5° |
| CAS | CAJ | HAJ2 | 108.2° | 109.5° |
| CAJ | SAN | CAT | 100.1° | 103.0° |
| SAN | CAJ | HAJ1 | 108.2° | 109.5° |
| SAN | CAJ | HAJ2 | 108.2° | 109.5° |
| SAN | CAT | NAL | 121.6° | 125.3° |
| SAN | CAT | NAM | 127.1° | 125.3° |
| NAL | CAT | NAM | 111.4° | 109.4° |
| CAT | NAL | CAU | 105.6° | 109.7° |
| CAT | NAM | NAV | 106.7° | 107.0° |
| NAL | CAU | NAV | 107.0° | 107.4° |
| NAL | CAU | NAK | 131.2° | 132.3° |
| NAM | NAV | CAU | 109.3° | 106.5° |
| NAM | NAV | CAP | 133.4° | 133.2° |
| CAU | NAV | CAP | 117.3° | 120.3° |
| NAV | CAU | NAK | 121.8° | 120.3° |
| NAV | CAP | CAH | 120.5° | 118.8° |
| NAV | CAP | OAB | 118.2° | 120.6° |
| CAU | NAK | CAR | 121.9° | 121.0° |
| NAK | CAR | CAI | 118.7° | 119.8° |
| NAK | CAR | CAH | 119.5° | 120.4° |
| CAI | CAR | CAH | 121.8° | 119.9° |
| CAR | CAI | CAA | 107.5° | 109.5° |
| CAR | CAI | HAI1 | 110.0° | 109.5° |
| CAR | CAI | HAI2 | 110.0° | 109.5° |
| CAR | CAH | CAP | 118.9° | 119.2° |
| CAR | CAH | HAH | 120.5° | 120.4° |
| CAA | CAI | HAI1 | 110.0° | 109.4° |
| CAA | CAI | HAI2 | 110.0° | 109.4° |
| CAI | CAA | HAA1 | 109.5° | 109.5° |
| CAI | CAA | HAA2 | 109.5° | 109.5° |
| CAI | CAA | HAA3 | 109.5° | 109.5° |
| CAH | CAP | OAB | 121.3° | 120.5° |
| CAP | CAH | HAH | 120.5° | 120.4° |
| CAP | OAB | HAB | 109.5° | 114.0° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | CAQ | CAF | CAS | 178.3° | 179.7° |
| CL1 | CAQ | CAF | CAE | 178.6° | 180.0° |
| CL1 | CAQ | CAS | CAG | 179.2° | 179.7° |
| CL1 | CAQ | CAS | CAJ | 2.3° | 0.0° |
| CL1 | CAQ | CAF | HAF | 1.3° | 0.1° |
| CAQ | CAF | CAE | HAF | 180.0° | 179.9° |
| CAQ | CAF | CAE | CAO | 0.3° | 0.0° |
| CAF | CAQ | CAS | CAG | 0.8° | 0.5° |
| CAF | CAQ | CAS | CAJ | 179.3° | 179.7° |
| CAQ | CAF | CAE | HAE | 179.7° | 180.0° |
| CAS | CAQ | CAF | CAE | 0.3° | 0.3° |
| CAQ | CAS | CAG | CAO | 0.8° | 0.5° |
| CAQ | CAS | CAG | CAJ | 178.6° | 179.7° |
| CAQ | CAS | CAJ | SAN | 74.5° | 90.0° |
| CAS | CAQ | CAF | HAF | 179.7° | 179.7° |
| CAQ | CAS | CAG | HAG | 179.2° | 179.7° |
| CAQ | CAS | CAJ | HAJ1 | 46.3° | 150.0° |
| CAQ | CAS | CAJ | HAJ2 | 164.8° | 30.0° |
| CAF | CAE | CAO | HAE | 180.0° | 179.9° |
| CAF | CAE | CAO | CL2 | 179.9° | 180.0° |
| CAF | CAE | CAO | CAG | 0.3° | 0.1° |
| CAE | CAO | CL2 | CAG | 179.6° | 179.9° |
| CAE | CAO | CAG | CAS | 0.2° | 0.2° |
| CAO | CAE | CAF | HAF | 179.7° | 180.0° |
| CAE | CAO | CAG | HAG | 179.8° | 180.0° |
| CL2 | CAO | CAG | CAS | 179.4° | 179.8° |
| CL2 | CAO | CAE | HAE | 0.1° | 0.0° |
| CL2 | CAO | CAG | HAG | 0.6° | 0.1° |
| CAO | CAG | CAS | HAG | 180.0° | 179.8° |
| CAO | CAG | CAS | CAJ | 179.4° | 179.8° |
| CAG | CAO | CAE | HAE | 179.6° | 180.0° |
| CAG | CAS | CAJ | SAN | 107.0° | 89.7° |
| CAG | CAS | CAJ | HAJ1 | 132.2° | 30.3° |
| CAG | CAS | CAJ | HAJ2 | 13.7° | 150.3° |
| CAS | CAJ | SAN | HAJ1 | 120.7° | 120.0° |
| CAS | CAJ | SAN | HAJ2 | 120.7° | 120.0° |
| CAS | CAJ | SAN | CAT | 86.4° | 180.0° |
| CAJ | CAS | CAG | HAG | 0.7° | 0.1° |
| CAS | CAJ | HAJ1 | HAJ2 | 117.7° | 120.0° |
| CAJ | SAN | CAT | NAL | 178.3° | 0.0° |
| CAJ | SAN | CAT | NAM | 1.7° | 179.7° |
| SAN | CAJ | HAJ1 | HAJ2 | 117.8° | 120.0° |
| SAN | CAT | NAL | NAM | 179.9° | 179.7° |
| SAN | CAT | NAL | CAU | 176.8° | 179.9° |
| SAN | CAT | NAM | NAV | 178.4° | 179.9° |
| CAT | SAN | CAJ | HAJ1 | 152.9° | 60.0° |
| CAT | SAN | CAJ | HAJ2 | 34.3° | 60.0° |
| NAL | CAT | NAM | NAV | 1.5° | 0.2° |
| CAT | NAL | CAU | NAV | 3.3° | 0.1° |
| CAT | NAL | CAU | NAK | 178.2° | 180.0° |
| NAM | CAT | NAL | CAU | 3.1° | 0.2° |
| CAT | NAM | NAV | CAU | 0.6° | 0.1° |
| CAT | NAM | NAV | CAP | 177.6° | 180.0° |
| NAL | CAU | NAV | NAM | 2.5° | 0.0° |
| NAL | CAU | NAV | NAK | 178.7° | 179.9° |
| NAL | CAU | NAV | CAP | 179.9° | 179.9° |
| NAL | CAU | NAK | CAR | 179.6° | 180.0° |
| NAM | NAV | CAU | CAP | 177.5° | 179.9° |
| NAM | NAV | CAU | NAK | 178.7° | 179.9° |
| NAM | NAV | CAP | CAH | 177.8° | 179.9° |
| NAM | NAV | CAP | OAB | 1.9° | 0.0° |
| NAV | CAU | NAK | CAR | 1.2° | 0.2° |
| CAU | NAV | CAP | CAH | 1.0° | 0.3° |
| CAU | NAV | CAP | OAB | 178.7° | 179.9° |
| CAP | NAV | CAU | NAK | 1.2° | 0.0° |
| NAV | CAP | CAH | CAR | 0.9° | 0.5° |
| NAV | CAP | CAH | OAB | 179.7° | 179.8° |
| NAV | CAP | OAB | HAB | 180.0° | 180.0° |
| NAV | CAP | CAH | HAH | 179.1° | 179.9° |
| CAU | NAK | CAR | CAI | 178.6° | 180.0° |
| CAU | NAK | CAR | CAH | 1.0° | 0.0° |
| NAK | CAR | CAI | CAH | 179.6° | 180.0° |
| NAK | CAR | CAI | CAA | 86.7° | 0.0° |
| NAK | CAR | CAH | CAP | 0.8° | 0.3° |
| NAK | CAR | CAI | HAI1 | 153.7° | 120.0° |
| NAK | CAR | CAI | HAI2 | 33.0° | 120.0° |
| NAK | CAR | CAH | HAH | 179.1° | 180.0° |
| CAR | CAI | CAA | HAI1 | 119.7° | 120.0° |
| CAR | CAI | CAA | HAI2 | 119.7° | 120.0° |
| CAI | CAR | CAH | CAP | 178.8° | 179.7° |
| CAR | CAI | HAI1 | HAI2 | 120.9° | 120.0° |
| CAR | CAI | CAA | HAA1 | 180.0° | 60.0° |
| CAR | CAI | CAA | HAA2 | 60.0° | 60.0° |
| CAR | CAI | CAA | HAA3 | 60.0° | 179.9° |
| CAI | CAR | CAH | HAH | 1.2° | 0.0° |
| CAH | CAR | CAI | CAA | 93.0° | 180.0° |
| CAR | CAH | CAP | HAH | 180.0° | 179.6° |
| CAR | CAH | CAP | OAB | 178.9° | 179.7° |
| CAH | CAR | CAI | HAI1 | 26.7° | 60.0° |
| CAH | CAR | CAI | HAI2 | 147.3° | 60.0° |
| CAA | CAI | HAI1 | HAI2 | 120.9° | 120.0° |
| CAI | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAI | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAI | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| CAH | CAP | OAB | HAB | 0.2° | 0.2° |
| OAB | CAP | CAH | HAH | 1.2° | 0.1° |
| HAF | CAF | CAE | HAE | 0.3° | 0.1° |
| HAI1 | CAI | CAA | HAA1 | 60.3° | 180.0° |
| HAI1 | CAI | CAA | HAA2 | 179.7° | 60.0° |
| HAI1 | CAI | CAA | HAA3 | 59.7° | 60.0° |
| HAI2 | CAI | CAA | HAA1 | 60.3° | 60.0° |
| HAI2 | CAI | CAA | HAA2 | 59.7° | 180.0° |
| HAI2 | CAI | CAA | HAA3 | 179.7° | 59.9° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
