HKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAN | CAK | sing | 1.35Å | 1.38Å | |
| OAM | CAL | doub | 1.22Å | 1.22Å | |
| CAK | CAL | sing | 1.42Å | 1.41Å | |
| CAK | CAJ | doub | 1.38Å | 1.40Å | |
| CAL | CAH | sing | 1.41Å | 1.40Å | |
| CAJ | CAE | sing | 1.39Å | 1.40Å | |
| OAI | CAH | sing | 1.36Å | 1.36Å | |
| CAH | CAG | doub | 1.38Å | 1.38Å | |
| CAE | CAB | sing | 1.51Å | 1.43Å | |
| CAE | CAF | doub | 1.39Å | 1.40Å | |
| CAG | CAF | sing | 1.40Å | 1.39Å | |
| CAF | CAC | sing | 1.48Å | 1.40Å | |
| CAC | OAD | doub | 1.21Å | 1.25Å | |
| CAC | OAA | sing | 1.35Å | 1.25Å | |
| OAA | H1 | sing | 0.97Å | 0.95Å | |
| CAG | H2 | sing | 1.08Å | 1.08Å | |
| OAI | H3 | sing | 0.97Å | 0.95Å | |
| OAN | H4 | sing | 0.97Å | 0.95Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAN | CAK | CAL | 115.1° | 115.8° |
| OAN | CAK | CAJ | 115.8° | 115.8° |
| CAK | OAN | H4 | 109.5° | 114.0° |
| OAM | CAL | CAK | 115.8° | 115.9° |
| OAM | CAL | CAH | 118.8° | 115.9° |
| CAL | CAK | CAJ | 129.1° | 128.4° |
| CAK | CAL | CAH | 125.4° | 128.2° |
| CAK | CAJ | CAE | 130.8° | 128.8° |
| CAK | CAJ | H5 | 114.6° | 115.7° |
| CAL | CAH | OAI | 117.3° | 115.8° |
| CAL | CAH | CAG | 129.9° | 128.3° |
| CAJ | CAE | CAB | 116.1° | 115.6° |
| CAJ | CAE | CAF | 126.0° | 128.8° |
| CAE | CAJ | H5 | 114.6° | 115.6° |
| OAI | CAH | CAG | 112.8° | 115.8° |
| CAH | OAI | H3 | 109.5° | 114.0° |
| CAH | CAG | CAF | 130.3° | 128.6° |
| CAH | CAG | H2 | 114.8° | 115.8° |
| CAB | CAE | CAF | 117.9° | 115.6° |
| CAE | CAB | H6 | 109.5° | 109.5° |
| CAE | CAB | H7 | 109.5° | 109.5° |
| CAE | CAB | H8 | 109.5° | 109.5° |
| CAE | CAF | CAG | 128.5° | 128.9° |
| CAE | CAF | CAC | 118.3° | 115.6° |
| CAG | CAF | CAC | 113.2° | 115.5° |
| CAF | CAG | H2 | 114.9° | 115.7° |
| CAF | CAC | OAD | 118.4° | 120.0° |
| CAF | CAC | OAA | 121.6° | 120.0° |
| OAD | CAC | OAA | 119.9° | 120.0° |
| CAC | OAA | H1 | 109.5° | 117.0° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H6 | CAB | H8 | 109.5° | 109.4° |
| H7 | CAB | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAN | CAK | CAL | OAM | 0.7° | 0.1° |
| OAN | CAK | CAL | CAJ | 179.6° | 179.9° |
| OAN | CAK | CAL | CAH | 177.8° | 180.0° |
| OAN | CAK | CAJ | CAE | 178.6° | 179.7° |
| OAN | CAK | CAJ | H5 | 1.4° | 0.1° |
| OAM | CAL | CAK | CAH | 177.2° | 179.9° |
| OAM | CAL | CAK | CAJ | 179.0° | 179.9° |
| OAM | CAL | CAH | OAI | 0.4° | 0.0° |
| OAM | CAL | CAH | CAG | 178.2° | 179.9° |
| CAL | CAK | CAJ | CAE | 1.8° | 0.3° |
| CAK | CAL | CAH | OAI | 177.5° | 179.9° |
| CAK | CAL | CAH | CAG | 1.1° | 0.0° |
| CAL | CAK | OAN | H4 | 0.3° | 0.1° |
| CAL | CAK | CAJ | H5 | 178.2° | 180.0° |
| CAJ | CAK | CAL | CAH | 1.8° | 0.0° |
| CAK | CAJ | CAE | H5 | 180.0° | 179.7° |
| CAK | CAJ | CAE | CAB | 178.3° | 180.0° |
| CAK | CAJ | CAE | CAF | 3.9° | 0.7° |
| CAJ | CAK | OAN | H4 | 179.3° | 180.0° |
| CAL | CAH | OAI | CAG | 178.8° | 180.0° |
| CAL | CAH | CAG | CAF | 2.5° | 0.0° |
| CAL | CAH | CAG | H2 | 177.5° | 180.0° |
| CAL | CAH | OAI | H3 | 0.2° | 0.1° |
| CAJ | CAE | CAB | CAF | 178.0° | 179.4° |
| CAJ | CAE | CAF | CAG | 1.0° | 0.7° |
| CAJ | CAE | CAF | CAC | 179.0° | 179.6° |
| CAJ | CAE | CAB | H6 | 180.0° | 0.0° |
| CAJ | CAE | CAB | H7 | 60.0° | 120.0° |
| CAJ | CAE | CAB | H8 | 60.0° | 120.0° |
| OAI | CAH | CAG | CAF | 178.8° | 179.9° |
| OAI | CAH | CAG | H2 | 1.2° | 0.1° |
| CAH | CAG | CAF | CAE | 3.0° | 0.3° |
| CAH | CAG | CAF | H2 | 180.0° | 180.0° |
| CAH | CAG | CAF | CAC | 175.1° | 180.0° |
| CAG | CAH | OAI | H3 | 178.7° | 180.0° |
| CAB | CAE | CAF | CAG | 178.7° | 180.0° |
| CAB | CAE | CAF | CAC | 3.3° | 0.3° |
| CAB | CAE | CAJ | H5 | 1.7° | 0.3° |
| CAE | CAB | H6 | H7 | 120.0° | 120.0° |
| CAE | CAB | H6 | H8 | 120.0° | 120.0° |
| CAE | CAB | H7 | H8 | 120.0° | 120.0° |
| CAE | CAF | CAG | CAC | 178.1° | 179.7° |
| CAE | CAF | CAC | OAD | 103.1° | 5.9° |
| CAE | CAF | CAC | OAA | 73.7° | 174.2° |
| CAE | CAF | CAG | H2 | 177.0° | 179.7° |
| CAF | CAE | CAJ | H5 | 176.1° | 179.6° |
| CAF | CAE | CAB | H6 | 2.1° | 179.4° |
| CAF | CAE | CAB | H7 | 122.0° | 60.5° |
| CAF | CAE | CAB | H8 | 118.0° | 59.5° |
| CAG | CAF | CAC | OAD | 75.2° | 174.4° |
| CAG | CAF | CAC | OAA | 108.0° | 5.6° |
| CAF | CAC | OAD | OAA | 176.8° | 180.0° |
| CAF | CAC | OAA | H1 | 176.7° | 180.0° |
| CAC | CAF | CAG | H2 | 4.9° | 0.0° |
| OAD | CAC | OAA | H1 | 0.0° | 0.1° |
| H6 | CAB | H7 | H8 | 120.0° | 119.9° |
