HKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAE | doub | 1.22Å | 1.23Å | |
| CAB | NAG | sing | 1.46Å | 1.47Å | |
| OAC | SAH | doub | 1.42Å | 1.53Å | |
| NAD | CAE | sing | 1.35Å | 1.40Å | |
| NAD | CAM | sing | 1.35Å | 1.40Å | |
| CAE | CAF | sing | 1.41Å | 1.38Å | |
| CAF | NAG | sing | 1.41Å | 1.35Å | |
| CAF | CAO | doub | 1.37Å | 1.40Å | |
| NAG | SAH | sing | 1.66Å | 1.70Å | |
| SAH | CAI | sing | 1.76Å | 1.81Å | |
| SAH | OAP | doub | 1.42Å | 1.53Å | |
| CAI | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| OAL | CAM | doub | 1.22Å | 1.23Å | |
| CAM | NAN | sing | 1.35Å | 1.34Å | |
| NAN | CAO | sing | 1.38Å | 1.36Å | |
| NAN | CAT | sing | 1.46Å | 1.49Å | |
| CAO | NAU | sing | 1.38Å | 1.33Å | |
| CAQ | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAW | sing | 1.51Å | 1.40Å | |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAV | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | BR1 | sing | 1.89Å | 1.87Å | |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| NAD | HNAD | sing | 0.97Å | 1.00Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.09Å | 1.10Å | |
| CAT | HATA | sing | 1.09Å | 1.10Å | |
| NAU | HNAU | sing | 0.97Å | 1.00Å | |
| NAU | HNAA | sing | 0.97Å | 1.00Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAE | NAD | 121.6° | 120.2° |
| OAA | CAE | CAF | 120.5° | 120.2° |
| CAB | NAG | CAF | 116.9° | 120.0° |
| CAB | NAG | SAH | 120.0° | 120.0° |
| NAG | CAB | HAB | 109.5° | 109.5° |
| NAG | CAB | HABA | 109.5° | 109.5° |
| NAG | CAB | HABB | 109.5° | 109.4° |
| OAC | SAH | NAG | 109.1° | 106.4° |
| OAC | SAH | CAI | 105.1° | 106.4° |
| OAC | SAH | OAP | 109.2° | 123.1° |
| CAE | NAD | CAM | 120.2° | 120.7° |
| NAD | CAE | CAF | 117.9° | 119.6° |
| CAE | NAD | HNAD | 119.9° | 119.7° |
| NAD | CAM | OAL | 119.8° | 119.5° |
| NAD | CAM | NAN | 120.5° | 121.0° |
| CAM | NAD | HNAD | 119.9° | 119.6° |
| CAE | CAF | NAG | 116.9° | 120.5° |
| CAE | CAF | CAO | 120.0° | 119.0° |
| NAG | CAF | CAO | 123.0° | 120.5° |
| CAF | NAG | SAH | 122.9° | 120.0° |
| CAF | CAO | NAN | 120.8° | 119.3° |
| CAF | CAO | NAU | 117.3° | 120.3° |
| NAG | SAH | CAI | 112.9° | 107.2° |
| NAG | SAH | OAP | 111.1° | 106.4° |
| CAI | SAH | OAP | 109.2° | 106.4° |
| SAH | CAI | CAJ | 117.6° | 120.0° |
| SAH | CAI | CAQ | 123.3° | 120.0° |
| CAJ | CAI | CAQ | 119.1° | 120.0° |
| CAI | CAJ | CAK | 121.2° | 120.0° |
| CAI | CAJ | HAJ | 119.4° | 120.0° |
| CAI | CAQ | CAR | 119.5° | 120.0° |
| CAI | CAQ | HAQ | 120.3° | 120.0° |
| CAJ | CAK | CAS | 119.7° | 120.0° |
| CAK | CAJ | HAJ | 119.4° | 120.0° |
| CAJ | CAK | HAK | 120.1° | 120.0° |
| CAK | CAS | CAR | 119.3° | 120.0° |
| CAS | CAK | HAK | 120.2° | 120.0° |
| CAK | CAS | HAS | 120.3° | 120.0° |
| OAL | CAM | NAN | 119.6° | 119.5° |
| CAM | NAN | CAO | 120.6° | 120.4° |
| CAM | NAN | CAT | 117.8° | 119.8° |
| CAO | NAN | CAT | 121.6° | 119.8° |
| NAN | CAO | NAU | 121.9° | 120.4° |
| NAN | CAT | CAW | 111.6° | 109.5° |
| NAN | CAT | HAT | 108.9° | 109.4° |
| NAN | CAT | HATA | 108.9° | 109.5° |
| CAO | NAU | HNAU | 109.5° | 120.0° |
| CAO | NAU | HNAA | 109.5° | 119.9° |
| CAQ | CAR | CAS | 121.1° | 120.0° |
| CAR | CAQ | HAQ | 120.2° | 120.1° |
| CAQ | CAR | HAR | 119.4° | 120.0° |
| CAS | CAR | HAR | 119.5° | 120.0° |
| CAR | CAS | HAS | 120.3° | 120.0° |
| CAT | CAW | CAV | 120.9° | 120.0° |
| CAT | CAW | CAX | 119.7° | 120.0° |
| CAW | CAT | HAT | 108.9° | 109.5° |
| CAW | CAT | HATA | 109.0° | 109.5° |
| CAW | CAV | CAY | 119.6° | 120.0° |
| CAV | CAW | CAX | 119.4° | 120.0° |
| CAW | CAV | HAV | 120.2° | 120.0° |
| CAV | CAY | CAZ | 120.5° | 120.0° |
| CAV | CAY | BR1 | 120.9° | 120.0° |
| CAY | CAV | HAV | 120.2° | 120.0° |
| CAW | CAX | CBA | 120.9° | 120.0° |
| CAW | CAX | HAX | 119.5° | 120.0° |
| CAX | CBA | CAZ | 119.5° | 120.0° |
| CBA | CAX | HAX | 119.6° | 120.0° |
| CAX | CBA | HBA | 120.3° | 120.0° |
| CAZ | CAY | BR1 | 118.6° | 120.0° |
| CAY | CAZ | CBA | 120.1° | 120.0° |
| CAY | CAZ | HAZ | 119.9° | 120.0° |
| CBA | CAZ | HAZ | 120.0° | 120.0° |
| CAZ | CBA | HBA | 120.3° | 120.0° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.4° | 109.5° |
| HAT | CAT | HATA | 109.5° | 109.5° |
| HNAU | NAU | HNAA | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAE | NAD | CAF | 179.0° | 180.0° |
| OAA | CAE | NAD | CAM | 180.0° | 180.0° |
| OAA | CAE | CAF | NAG | 2.1° | 0.1° |
| OAA | CAE | CAF | CAO | 179.2° | 180.0° |
| OAA | CAE | NAD | HNAD | 0.1° | 0.3° |
| CAB | NAG | SAH | OAC | 16.7° | 137.3° |
| CAB | NAG | CAF | CAE | 77.1° | 172.8° |
| CAB | NAG | CAF | SAH | 174.2° | 179.9° |
| CAB | NAG | CAF | CAO | 99.8° | 7.1° |
| CAB | NAG | SAH | CAI | 99.8° | 109.1° |
| CAB | NAG | SAH | OAP | 137.1° | 4.4° |
| NAG | CAB | HAB | HABA | 120.0° | 120.1° |
| NAG | CAB | HAB | HABB | 120.0° | 120.0° |
| NAG | CAB | HABA | HABB | 120.0° | 120.0° |
| OAC | SAH | NAG | CAF | 169.3° | 42.7° |
| OAC | SAH | NAG | CAI | 116.5° | 113.5° |
| OAC | SAH | NAG | OAP | 120.5° | 132.9° |
| OAC | SAH | CAI | OAP | 117.1° | 132.8° |
| OAC | SAH | CAI | CAJ | 47.3° | 23.6° |
| OAC | SAH | CAI | CAQ | 132.3° | 156.2° |
| CAE | NAD | CAM | HNAD | 180.0° | 179.8° |
| NAD | CAE | CAF | NAG | 178.8° | 179.9° |
| NAD | CAE | CAF | CAO | 1.8° | 0.0° |
| CAE | NAD | CAM | OAL | 180.0° | 179.9° |
| CAE | NAD | CAM | NAN | 0.4° | 0.0° |
| CAM | NAD | CAE | CAF | 0.9° | 0.0° |
| NAD | CAM | OAL | NAN | 179.6° | 180.0° |
| NAD | CAM | NAN | CAO | 0.7° | 0.0° |
| NAD | CAM | NAN | CAT | 180.0° | 180.0° |
| CAE | CAF | NAG | CAO | 176.9° | 179.9° |
| CAE | CAF | NAG | SAH | 97.1° | 7.3° |
| CAE | CAF | CAO | NAN | 2.2° | 0.0° |
| CAE | CAF | CAO | NAU | 178.9° | 180.0° |
| CAF | CAE | NAD | HNAD | 179.1° | 179.8° |
| CAF | NAG | SAH | CAI | 74.2° | 70.8° |
| CAF | NAG | SAH | OAP | 48.8° | 175.6° |
| NAG | CAF | CAO | NAN | 179.0° | 179.9° |
| NAG | CAF | CAO | NAU | 2.1° | 0.1° |
| CAF | NAG | CAB | HAB | 180.0° | 96.1° |
| CAF | NAG | CAB | HABA | 60.0° | 143.8° |
| CAF | NAG | CAB | HABB | 60.0° | 23.9° |
| CAO | CAF | NAG | SAH | 86.0° | 172.8° |
| CAF | CAO | NAN | CAM | 1.6° | 0.0° |
| CAF | CAO | NAN | NAU | 178.9° | 180.0° |
| CAF | CAO | NAN | CAT | 179.1° | 180.0° |
| CAF | CAO | NAU | HNAU | 180.0° | 27.3° |
| CAF | CAO | NAU | HNAA | 60.0° | 152.7° |
| NAG | SAH | CAI | OAP | 124.1° | 113.6° |
| NAG | SAH | CAI | CAJ | 166.1° | 90.0° |
| NAG | SAH | CAI | CAQ | 13.5° | 90.3° |
| SAH | NAG | CAB | HAB | 5.6° | 83.9° |
| SAH | NAG | CAB | HABA | 125.6° | 36.2° |
| SAH | NAG | CAB | HABB | 114.4° | 156.2° |
| SAH | CAI | CAJ | CAQ | 179.6° | 179.8° |
| SAH | CAI | CAJ | CAK | 179.6° | 180.0° |
| SAH | CAI | CAQ | CAR | 179.8° | 180.0° |
| SAH | CAI | CAJ | HAJ | 0.4° | 0.1° |
| SAH | CAI | CAQ | HAQ | 0.1° | 0.0° |
| OAP | SAH | CAI | CAJ | 69.8° | 156.5° |
| OAP | SAH | CAI | CAQ | 110.6° | 23.3° |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAK | CAS | 0.7° | 0.0° |
| CAJ | CAI | CAQ | CAR | 0.6° | 0.2° |
| CAI | CAJ | CAK | HAK | 179.3° | 179.9° |
| CAJ | CAI | CAQ | HAQ | 179.5° | 179.8° |
| CAQ | CAI | CAJ | CAK | 0.8° | 0.2° |
| CAI | CAQ | CAR | HAQ | 180.0° | 180.0° |
| CAI | CAQ | CAR | CAS | 0.2° | 0.1° |
| CAQ | CAI | CAJ | HAJ | 179.2° | 179.7° |
| CAI | CAQ | CAR | HAR | 179.7° | 180.0° |
| CAJ | CAK | CAS | HAK | 180.0° | 179.9° |
| CAJ | CAK | CAS | CAR | 0.4° | 0.2° |
| CAJ | CAK | CAS | HAS | 179.6° | 179.9° |
| CAK | CAS | CAR | CAQ | 0.2° | 0.2° |
| CAK | CAS | CAR | HAS | 180.0° | 179.8° |
| CAS | CAK | CAJ | HAJ | 179.3° | 180.0° |
| CAK | CAS | CAR | HAR | 179.8° | 179.7° |
| OAL | CAM | NAN | CAO | 179.7° | 180.0° |
| OAL | CAM | NAN | CAT | 0.3° | 0.0° |
| OAL | CAM | NAD | HNAD | 0.0° | 0.3° |
| CAM | NAN | CAO | CAT | 179.3° | 180.0° |
| CAM | NAN | CAO | NAU | 179.6° | 180.0° |
| CAM | NAN | CAT | CAW | 92.3° | 90.0° |
| NAN | CAM | NAD | HNAD | 179.7° | 179.7° |
| CAM | NAN | CAT | HAT | 28.0° | 150.0° |
| CAM | NAN | CAT | HATA | 147.3° | 30.1° |
| CAO | NAN | CAT | CAW | 88.3° | 90.0° |
| CAO | NAN | CAT | HAT | 151.3° | 30.0° |
| CAO | NAN | CAT | HATA | 32.0° | 150.0° |
| NAN | CAO | NAU | HNAU | 1.1° | 152.7° |
| NAN | CAO | NAU | HNAA | 121.1° | 27.3° |
| CAT | NAN | CAO | NAU | 0.3° | 0.0° |
| NAN | CAT | CAW | HAT | 120.3° | 120.0° |
| NAN | CAT | CAW | HATA | 120.3° | 120.0° |
| NAN | CAT | CAW | CAV | 75.2° | 90.0° |
| NAN | CAT | CAW | CAX | 105.1° | 90.1° |
| NAN | CAT | HAT | HATA | 119.0° | 120.0° |
| CAO | NAU | HNAU | HNAA | 120.0° | 180.0° |
| CAQ | CAR | CAS | HAR | 180.0° | 179.9° |
| CAQ | CAR | CAS | HAS | 179.8° | 180.0° |
| CAR | CAS | CAK | HAK | 179.6° | 179.9° |
| CAS | CAR | CAQ | HAQ | 179.8° | 179.9° |
| CAT | CAW | CAV | CAX | 179.6° | 179.9° |
| CAT | CAW | CAV | CAY | 179.9° | 179.9° |
| CAT | CAW | CAX | CBA | 180.0° | 180.0° |
| CAW | CAT | HAT | HATA | 119.1° | 120.0° |
| CAT | CAW | CAV | HAV | 0.1° | 0.4° |
| CAT | CAW | CAX | HAX | 0.0° | 0.0° |
| CAW | CAV | CAY | HAV | 180.0° | 179.6° |
| CAV | CAW | CAX | CBA | 0.3° | 0.1° |
| CAW | CAV | CAY | CAZ | 0.2° | 0.1° |
| CAW | CAV | CAY | BR1 | 179.9° | 179.9° |
| CAV | CAW | CAT | HAT | 45.1° | 29.9° |
| CAV | CAW | CAT | HATA | 164.5° | 149.9° |
| CAV | CAW | CAX | HAX | 179.7° | 179.9° |
| CAY | CAV | CAW | CAX | 0.2° | 0.2° |
| CAV | CAY | CAZ | BR1 | 179.9° | 179.9° |
| CAV | CAY | CAZ | CBA | 0.2° | 0.1° |
| CAV | CAY | CAZ | HAZ | 179.8° | 179.9° |
| CAW | CAX | CBA | HAX | 180.0° | 179.9° |
| CAW | CAX | CBA | CAZ | 0.4° | 0.1° |
| CAX | CAW | CAT | HAT | 134.6° | 150.0° |
| CAX | CAW | CAT | HATA | 15.2° | 30.0° |
| CAX | CAW | CAV | HAV | 179.8° | 179.7° |
| CAW | CAX | CBA | HBA | 179.7° | 180.0° |
| CAX | CBA | CAZ | CAY | 0.3° | 0.0° |
| CAX | CBA | CAZ | HBA | 180.0° | 180.0° |
| CAX | CBA | CAZ | HAZ | 179.7° | 180.0° |
| CAY | CAZ | CBA | HAZ | 180.0° | 180.0° |
| CAZ | CAY | CAV | HAV | 179.8° | 179.7° |
| CAY | CAZ | CBA | HBA | 179.7° | 180.0° |
| BR1 | CAY | CAZ | CBA | 179.9° | 180.0° |
| BR1 | CAY | CAV | HAV | 0.1° | 0.4° |
| BR1 | CAY | CAZ | HAZ | 0.2° | 0.0° |
| CAZ | CBA | CAX | HAX | 179.6° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAJ | CAJ | CAK | HAK | 0.7° | 0.1° |
| HAK | CAK | CAS | HAS | 0.4° | 0.0° |
| HAQ | CAQ | CAR | HAR | 0.3° | 0.0° |
| HAR | CAR | CAS | HAS | 0.2° | 0.1° |
| HAX | CAX | CBA | HBA | 0.3° | 0.0° |
| HAZ | CAZ | CBA | HBA | 0.3° | 0.0° |
