HKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAJ | sing | 1.38Å | 1.25Å | Aromatic |
| CAL | CAR | doub | 1.39Å | 1.29Å | Aromatic |
| CAL | OAL | sing | 1.36Å | 1.27Å | |
| CAJ | CAP | doub | 1.40Å | 1.31Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.33Å | Aromatic |
| CAI | CAP | sing | 1.40Å | 1.29Å | Aromatic |
| CAK | CAR | sing | 1.39Å | 1.29Å | Aromatic |
| CAR | OAN | sing | 1.36Å | 1.13Å | |
| OAN | C2 | sing | 1.36Å | 1.23Å | |
| CAO | OAB | sing | 1.35Å | 1.29Å | |
| CAO | OAA | doub | 1.21Å | 1.20Å | |
| CAO | CAP | sing | 1.47Å | 1.52Å | |
| CAM | OAL | sing | 1.43Å | 1.32Å | |
| CAH | CAF | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | CAG | sing | 1.39Å | 1.35Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.37Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAM | HAM1 | sing | 1.09Å | 1.10Å | |
| CAM | HAM2 | sing | 1.09Å | 1.10Å | |
| CAM | HAM3 | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAL | CAR | 116.4° | 120.0° |
| CAJ | CAL | OAL | 118.1° | 120.0° |
| CAL | CAJ | CAP | 127.0° | 119.9° |
| CAL | CAJ | HAJ | 116.5° | 120.1° |
| CAR | CAL | OAL | 125.5° | 120.0° |
| CAL | CAR | CAK | 119.5° | 120.2° |
| CAL | CAR | OAN | 121.6° | 119.9° |
| CAL | OAL | CAM | 107.8° | 117.0° |
| CAJ | CAP | CAI | 116.9° | 119.8° |
| CAJ | CAP | CAO | 116.6° | 120.1° |
| CAP | CAJ | HAJ | 116.5° | 120.0° |
| CAK | CAI | CAP | 117.1° | 120.0° |
| CAI | CAK | CAR | 122.8° | 120.2° |
| CAK | CAI | HAI | 121.4° | 120.0° |
| CAI | CAK | HAK | 118.6° | 119.9° |
| CAI | CAP | CAO | 126.5° | 120.1° |
| CAP | CAI | HAI | 121.5° | 120.0° |
| CAK | CAR | OAN | 117.9° | 119.9° |
| CAR | CAK | HAK | 118.6° | 120.0° |
| CAR | OAN | C2 | 137.6° | 118.0° |
| OAN | C2 | CAH | 111.7° | 120.0° |
| OAN | C2 | CAG | 128.2° | 120.1° |
| OAB | CAO | OAA | 128.0° | 120.0° |
| OAB | CAO | CAP | 128.3° | 120.0° |
| CAO | OAB | HAB | 109.5° | 117.0° |
| OAA | CAO | CAP | 100.9° | 120.0° |
| OAL | CAM | HAM1 | 109.5° | 109.4° |
| OAL | CAM | HAM2 | 109.4° | 109.4° |
| OAL | CAM | HAM3 | 109.5° | 109.4° |
| CAF | CAH | C2 | 120.5° | 119.9° |
| CAH | CAF | CAD | 117.3° | 120.1° |
| CAF | CAH | HAH | 119.8° | 120.1° |
| CAH | CAF | HAF | 121.4° | 119.9° |
| CAH | C2 | CAG | 120.0° | 119.9° |
| C2 | CAH | HAH | 119.7° | 120.0° |
| CAF | CAD | CAE | 123.2° | 120.1° |
| CAD | CAF | HAF | 121.3° | 120.0° |
| CAF | CAD | HAD | 118.4° | 120.0° |
| C2 | CAG | CAE | 121.1° | 120.0° |
| C2 | CAG | HAG | 119.4° | 120.0° |
| CAD | CAE | CAG | 117.3° | 120.0° |
| CAE | CAD | HAD | 118.4° | 119.9° |
| CAD | CAE | HAE | 121.4° | 120.0° |
| CAE | CAG | HAG | 119.5° | 120.0° |
| CAG | CAE | HAE | 121.4° | 120.0° |
| HAM1 | CAM | HAM2 | 109.5° | 109.5° |
| HAM1 | CAM | HAM3 | 109.5° | 109.5° |
| HAM2 | CAM | HAM3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAL | CAR | OAL | 178.6° | 179.8° |
| CAL | CAJ | CAP | HAJ | 180.0° | 180.0° |
| CAL | CAJ | CAP | CAI | 2.4° | 0.0° |
| CAJ | CAL | CAR | CAK | 5.2° | 0.0° |
| CAJ | CAL | CAR | OAN | 173.7° | 179.9° |
| CAL | CAJ | CAP | CAO | 176.5° | 180.0° |
| CAJ | CAL | OAL | CAM | 14.7° | 0.0° |
| CAR | CAL | CAJ | CAP | 4.1° | 0.0° |
| CAL | CAR | CAK | CAI | 5.2° | 0.1° |
| CAL | CAR | CAK | OAN | 168.9° | 179.9° |
| CAL | CAR | OAN | C2 | 168.1° | 179.4° |
| CAR | CAL | OAL | CAM | 163.9° | 179.7° |
| CAR | CAL | CAJ | HAJ | 176.0° | 180.0° |
| CAL | CAR | CAK | HAK | 174.8° | 180.0° |
| OAL | CAL | CAJ | CAP | 177.2° | 179.8° |
| OAL | CAL | CAR | CAK | 176.2° | 179.8° |
| OAL | CAL | CAR | OAN | 7.7° | 0.3° |
| OAL | CAL | CAJ | HAJ | 2.7° | 0.3° |
| CAL | OAL | CAM | HAM1 | 180.0° | 60.0° |
| CAL | OAL | CAM | HAM2 | 60.0° | 180.0° |
| CAL | OAL | CAM | HAM3 | 60.0° | 60.0° |
| CAJ | CAP | CAI | CAK | 1.9° | 0.1° |
| CAJ | CAP | CAI | CAO | 178.8° | 180.0° |
| CAJ | CAP | CAO | OAB | 158.8° | 180.0° |
| CAJ | CAP | CAO | OAA | 3.4° | 0.1° |
| CAJ | CAP | CAI | HAI | 178.2° | 180.0° |
| CAK | CAI | CAP | HAI | 180.0° | 180.0° |
| CAI | CAK | CAR | HAK | 180.0° | 179.9° |
| CAI | CAK | CAR | OAN | 174.1° | 180.0° |
| CAK | CAI | CAP | CAO | 177.0° | 180.0° |
| CAP | CAI | CAK | CAR | 3.4° | 0.1° |
| CAI | CAP | CAO | OAB | 20.1° | 0.0° |
| CAI | CAP | CAO | OAA | 177.8° | 180.0° |
| CAI | CAP | CAJ | HAJ | 177.6° | 180.0° |
| CAP | CAI | CAK | HAK | 176.6° | 180.0° |
| CAK | CAR | OAN | C2 | 23.2° | 0.7° |
| CAR | CAK | CAI | HAI | 176.6° | 179.9° |
| CAR | OAN | C2 | CAH | 135.9° | 90.2° |
| CAR | OAN | C2 | CAG | 45.2° | 89.8° |
| OAN | CAR | CAK | HAK | 5.9° | 0.1° |
| OAN | C2 | CAH | CAF | 173.7° | 180.0° |
| OAN | C2 | CAH | CAG | 179.0° | 180.0° |
| OAN | C2 | CAG | CAE | 179.3° | 179.7° |
| OAN | C2 | CAH | HAH | 6.3° | 0.3° |
| OAN | C2 | CAG | HAG | 0.7° | 0.1° |
| OAB | CAO | OAA | CAP | 162.2° | 179.9° |
| OAA | CAO | OAB | HAB | 0.0° | 0.0° |
| CAO | CAP | CAJ | HAJ | 3.5° | 0.1° |
| CAO | CAP | CAI | HAI | 3.0° | 0.0° |
| CAP | CAO | OAB | HAB | 157.6° | 179.9° |
| OAL | CAM | HAM1 | HAM2 | 120.0° | 120.0° |
| OAL | CAM | HAM1 | HAM3 | 120.0° | 120.0° |
| OAL | CAM | HAM2 | HAM3 | 120.0° | 119.9° |
| CAF | CAH | C2 | HAH | 180.0° | 179.7° |
| CAH | CAF | CAD | HAF | 180.0° | 179.8° |
| CAF | CAH | C2 | CAG | 5.3° | 0.0° |
| CAH | CAF | CAD | CAE | 5.2° | 0.2° |
| CAH | CAF | CAD | HAD | 174.8° | 179.7° |
| C2 | CAH | CAF | CAD | 8.6° | 0.2° |
| CAH | C2 | CAG | CAE | 1.9° | 0.3° |
| C2 | CAH | CAF | HAF | 171.3° | 180.0° |
| CAH | C2 | CAG | HAG | 178.1° | 179.9° |
| CAF | CAD | CAE | HAD | 180.0° | 179.9° |
| CAF | CAD | CAE | CAG | 1.6° | 0.1° |
| CAD | CAF | CAH | HAH | 171.4° | 180.0° |
| CAF | CAD | CAE | HAE | 178.4° | 180.0° |
| C2 | CAG | CAE | CAD | 5.2° | 0.4° |
| C2 | CAG | CAE | HAG | 180.0° | 179.6° |
| CAG | C2 | CAH | HAH | 174.7° | 179.7° |
| C2 | CAG | CAE | HAE | 174.8° | 179.7° |
| CAD | CAE | CAG | HAE | 180.0° | 179.9° |
| CAE | CAD | CAF | HAF | 174.7° | 180.0° |
| CAD | CAE | CAG | HAG | 174.8° | 180.0° |
| CAG | CAE | CAD | HAD | 178.4° | 180.0° |
| HAI | CAI | CAK | HAK | 3.4° | 0.0° |
| HAM1 | CAM | HAM2 | HAM3 | 120.0° | 120.1° |
| HAH | CAH | CAF | HAF | 8.7° | 0.3° |
| HAF | CAF | CAD | HAD | 5.3° | 0.0° |
| HAD | CAD | CAE | HAE | 1.6° | 0.1° |
| HAG | CAG | CAE | HAE | 5.2° | 0.1° |
