KWC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.39Å | 1.37Å | Aromatic |
| CAB | CAR | sing | 1.39Å | 1.37Å | Aromatic |
| CAB | FAA | sing | 1.35Å | 1.10Å | |
| CAC | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| CAD | CAE | doub | 1.39Å | 1.37Å | Aromatic |
| CAE | CAF | sing | 1.48Å | 1.31Å | |
| CAE | CAQ | sing | 1.39Å | 1.37Å | Aromatic |
| CAF | CAG | doub | 1.34Å | 1.31Å | Aromatic |
| CAF | NAP | sing | 1.33Å | 1.33Å | Aromatic |
| CAG | SAH | sing | 1.76Å | 1.57Å | Aromatic |
| CAI | NAJ | sing | 1.39Å | 1.32Å | |
| CAI | NAP | doub | 1.30Å | 1.31Å | Aromatic |
| CAI | SAH | sing | 1.76Å | 1.46Å | Aromatic |
| CAK | CAL | sing | 1.53Å | 1.47Å | |
| CAK | NAJ | sing | 1.47Å | 1.45Å | |
| CAL | NAM | sing | 1.47Å | 1.45Å | |
| CAN | CAO | sing | 1.53Å | 1.48Å | |
| CAN | NAM | sing | 1.47Å | 1.45Å | |
| CAO | NAJ | sing | 1.47Å | 1.45Å | |
| CAQ | CAR | doub | 1.38Å | 1.37Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | HAL | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAL | HAM | sing | 1.09Å | 1.10Å | |
| CAL | HAN | sing | 1.09Å | 1.10Å | |
| CAN | HAP | sing | 1.09Å | 1.10Å | |
| CAN | HAO | sing | 1.09Å | 1.10Å | |
| CAO | HAQ | sing | 1.09Å | 1.10Å | |
| CAO | HAR | sing | 1.09Å | 1.10Å | |
| CAQ | HAS | sing | 1.08Å | 1.08Å | |
| CAR | HAT | sing | 1.08Å | 1.08Å | |
| NAM | HAU | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAR | 120.9° | 120.2° |
| CAC | CAB | FAA | 119.8° | 119.8° |
| CAB | CAC | CAD | 119.5° | 120.1° |
| CAB | CAC | HAC | 120.2° | 120.0° |
| CAR | CAB | FAA | 119.3° | 120.0° |
| CAB | CAR | CAQ | 119.8° | 120.1° |
| CAB | CAR | HAT | 120.1° | 119.9° |
| CAC | CAD | CAE | 119.6° | 119.9° |
| CAD | CAC | HAC | 120.2° | 119.9° |
| CAC | CAD | HAD | 120.2° | 120.0° |
| CAD | CAE | CAF | 118.8° | 120.1° |
| CAD | CAE | CAQ | 120.9° | 119.8° |
| CAE | CAD | HAD | 120.2° | 120.1° |
| CAF | CAE | CAQ | 120.3° | 120.1° |
| CAE | CAF | CAG | 122.7° | 122.3° |
| CAE | CAF | NAP | 122.7° | 122.4° |
| CAE | CAQ | CAR | 119.3° | 119.9° |
| CAE | CAQ | HAS | 120.4° | 120.1° |
| CAG | CAF | NAP | 114.7° | 115.3° |
| CAF | CAG | SAH | 104.2° | 108.3° |
| CAF | CAG | HAG | 127.9° | 125.8° |
| CAF | NAP | CAI | 110.4° | 116.9° |
| CAG | SAH | CAI | 100.5° | 90.1° |
| SAH | CAG | HAG | 127.9° | 125.8° |
| NAJ | CAI | NAP | 126.7° | 125.3° |
| NAJ | CAI | SAH | 123.1° | 125.3° |
| CAI | NAJ | CAK | 118.7° | 111.0° |
| CAI | NAJ | CAO | 121.4° | 111.0° |
| NAP | CAI | SAH | 110.2° | 109.4° |
| CAL | CAK | NAJ | 109.1° | 109.3° |
| CAK | CAL | NAM | 108.9° | 109.4° |
| CAL | CAK | HAL | 109.6° | 109.5° |
| CAL | CAK | HAK | 109.6° | 109.4° |
| CAK | CAL | HAM | 109.6° | 109.5° |
| CAK | CAL | HAN | 109.6° | 109.5° |
| CAK | NAJ | CAO | 119.9° | 110.9° |
| NAJ | CAK | HAL | 109.6° | 109.6° |
| NAJ | CAK | HAK | 109.5° | 109.5° |
| CAL | NAM | CAN | 107.1° | 110.9° |
| NAM | CAL | HAM | 109.6° | 109.5° |
| NAM | CAL | HAN | 109.6° | 109.5° |
| CAL | NAM | HAU | 110.0° | 111.0° |
| CAO | CAN | NAM | 109.8° | 109.4° |
| CAN | CAO | NAJ | 109.7° | 109.3° |
| CAO | CAN | HAP | 109.4° | 109.4° |
| CAO | CAN | HAO | 109.4° | 109.5° |
| CAN | CAO | HAQ | 109.4° | 109.6° |
| CAN | CAO | HAR | 109.4° | 109.5° |
| NAM | CAN | HAP | 109.4° | 109.5° |
| NAM | CAN | HAO | 109.4° | 109.5° |
| CAN | NAM | HAU | 110.0° | 111.0° |
| NAJ | CAO | HAQ | 109.4° | 109.5° |
| NAJ | CAO | HAR | 109.4° | 109.5° |
| CAR | CAQ | HAS | 120.3° | 120.0° |
| CAQ | CAR | HAT | 120.1° | 120.0° |
| HAL | CAK | HAK | 109.5° | 109.5° |
| HAM | CAL | HAN | 109.5° | 109.5° |
| HAP | CAN | HAO | 109.5° | 109.5° |
| HAQ | CAO | HAR | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAR | FAA | 180.0° | 179.7° |
| CAB | CAC | CAD | HAC | 180.0° | 180.0° |
| CAB | CAC | CAD | CAE | 0.2° | 0.0° |
| CAC | CAB | CAR | CAQ | 0.1° | 0.1° |
| CAB | CAC | CAD | HAD | 179.8° | 179.9° |
| CAC | CAB | CAR | HAT | 180.0° | 180.0° |
| CAR | CAB | CAC | CAD | 0.1° | 0.1° |
| CAB | CAR | CAQ | CAE | 0.1° | 0.0° |
| CAB | CAR | CAQ | HAT | 180.0° | 179.9° |
| CAR | CAB | CAC | HAC | 179.9° | 180.0° |
| CAB | CAR | CAQ | HAS | 179.8° | 180.0° |
| FAA | CAB | CAC | CAD | 179.9° | 179.7° |
| FAA | CAB | CAR | CAQ | 179.9° | 179.7° |
| FAA | CAB | CAC | HAC | 0.1° | 0.3° |
| FAA | CAB | CAR | HAT | 0.1° | 0.4° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 179.8° | 180.0° |
| CAC | CAD | CAE | CAQ | 0.3° | 0.0° |
| CAD | CAE | CAF | CAQ | 179.5° | 180.0° |
| CAD | CAE | CAF | CAG | 176.2° | 5.0° |
| CAD | CAE | CAF | NAP | 2.8° | 175.3° |
| CAD | CAE | CAQ | CAR | 0.3° | 0.0° |
| CAE | CAD | CAC | HAC | 179.8° | 180.0° |
| CAD | CAE | CAQ | HAS | 179.7° | 180.0° |
| CAE | CAF | CAG | NAP | 179.0° | 179.8° |
| CAE | CAF | CAG | SAH | 179.3° | 180.0° |
| CAE | CAF | NAP | CAI | 179.3° | 180.0° |
| CAF | CAE | CAQ | CAR | 179.8° | 180.0° |
| CAF | CAE | CAD | HAD | 0.2° | 0.1° |
| CAE | CAF | CAG | HAG | 0.7° | 0.1° |
| CAF | CAE | CAQ | HAS | 0.2° | 0.0° |
| CAQ | CAE | CAF | CAG | 3.4° | 175.0° |
| CAQ | CAE | CAF | NAP | 177.7° | 4.8° |
| CAE | CAQ | CAR | HAS | 180.0° | 180.0° |
| CAQ | CAE | CAD | HAD | 179.7° | 180.0° |
| CAE | CAQ | CAR | HAT | 179.9° | 179.9° |
| CAF | CAG | SAH | HAG | 180.0° | 179.9° |
| CAG | CAF | NAP | CAI | 0.3° | 0.2° |
| CAF | CAG | SAH | CAI | 0.2° | 0.1° |
| NAP | CAF | CAG | SAH | 0.3° | 0.2° |
| CAF | NAP | CAI | NAJ | 179.3° | 180.0° |
| CAF | NAP | CAI | SAH | 0.1° | 0.1° |
| NAP | CAF | CAG | HAG | 179.7° | 179.8° |
| CAG | SAH | CAI | NAJ | 179.5° | 179.9° |
| CAG | SAH | CAI | NAP | 0.0° | 0.0° |
| NAJ | CAI | NAP | SAH | 179.5° | 179.9° |
| CAI | NAJ | CAK | CAL | 135.0° | 176.8° |
| CAI | NAJ | CAK | CAO | 178.1° | 123.9° |
| CAI | NAJ | CAO | CAN | 136.9° | 176.8° |
| CAI | NAJ | CAK | HAL | 15.0° | 63.2° |
| CAI | NAJ | CAK | HAK | 105.1° | 56.9° |
| CAI | NAJ | CAO | HAQ | 103.1° | 56.8° |
| CAI | NAJ | CAO | HAR | 16.8° | 63.2° |
| NAP | CAI | NAJ | CAK | 169.3° | 180.0° |
| NAP | CAI | NAJ | CAO | 12.6° | 56.2° |
| SAH | CAI | NAJ | CAK | 11.3° | 0.1° |
| SAH | CAI | NAJ | CAO | 166.8° | 123.7° |
| CAI | SAH | CAG | HAG | 179.8° | 179.9° |
| CAL | CAK | NAJ | HAL | 120.0° | 120.0° |
| CAL | CAK | NAJ | HAK | 119.9° | 119.9° |
| CAK | CAL | NAM | HAM | 119.9° | 120.0° |
| CAK | CAL | NAM | HAN | 119.9° | 120.0° |
| CAK | CAL | NAM | CAN | 69.6° | 59.4° |
| CAL | CAK | NAJ | CAO | 43.2° | 59.3° |
| CAL | CAK | HAL | HAK | 120.2° | 120.0° |
| CAK | CAL | HAM | HAN | 120.3° | 120.1° |
| CAK | CAL | NAM | HAU | 50.0° | 176.8° |
| NAJ | CAK | CAL | NAM | 55.2° | 58.5° |
| CAK | NAJ | CAO | CAN | 41.2° | 59.3° |
| NAJ | CAK | HAL | HAK | 120.2° | 120.1° |
| NAJ | CAK | CAL | HAM | 175.1° | 61.5° |
| NAJ | CAK | CAL | HAN | 64.7° | 178.4° |
| CAK | NAJ | CAO | HAQ | 78.9° | 179.4° |
| CAK | NAJ | CAO | HAR | 161.2° | 60.7° |
| CAL | NAM | CAN | CAO | 67.5° | 59.4° |
| CAL | NAM | CAN | HAU | 119.6° | 123.8° |
| NAM | CAL | CAK | HAL | 175.2° | 61.6° |
| NAM | CAL | CAK | HAK | 64.7° | 178.4° |
| NAM | CAL | HAM | HAN | 120.2° | 120.0° |
| CAL | NAM | CAN | HAP | 52.6° | 179.3° |
| CAL | NAM | CAN | HAO | 172.5° | 60.6° |
| CAO | CAN | NAM | HAP | 120.0° | 119.9° |
| CAO | CAN | NAM | HAO | 120.0° | 120.0° |
| CAN | CAO | NAJ | HAQ | 120.0° | 120.0° |
| CAN | CAO | NAJ | HAR | 120.1° | 120.0° |
| CAO | CAN | HAP | HAO | 119.9° | 120.0° |
| CAN | CAO | HAQ | HAR | 119.9° | 120.1° |
| CAO | CAN | NAM | HAU | 52.1° | 176.8° |
| NAM | CAN | CAO | NAJ | 51.3° | 58.4° |
| CAN | NAM | CAL | HAM | 170.5° | 60.6° |
| CAN | NAM | CAL | HAN | 50.3° | 179.3° |
| NAM | CAN | HAP | HAO | 119.9° | 120.1° |
| NAM | CAN | CAO | HAQ | 68.7° | 178.4° |
| NAM | CAN | CAO | HAR | 171.4° | 61.5° |
| CAO | NAJ | CAK | HAL | 163.1° | 60.6° |
| CAO | NAJ | CAK | HAK | 76.8° | 179.2° |
| NAJ | CAO | CAN | HAP | 68.7° | 178.4° |
| NAJ | CAO | CAN | HAO | 171.4° | 61.6° |
| NAJ | CAO | HAQ | HAR | 119.9° | 120.0° |
| HAC | CAC | CAD | HAD | 0.2° | 0.0° |
| HAL | CAK | CAL | HAM | 64.9° | 178.4° |
| HAL | CAK | CAL | HAN | 55.3° | 58.4° |
| HAK | CAK | CAL | HAM | 55.2° | 58.4° |
| HAK | CAK | CAL | HAN | 175.4° | 61.7° |
| HAM | CAL | NAM | HAU | 69.9° | 63.2° |
| HAN | CAL | NAM | HAU | 169.9° | 56.9° |
| HAP | CAN | CAO | HAQ | 171.2° | 61.6° |
| HAP | CAN | CAO | HAR | 51.3° | 58.4° |
| HAP | CAN | NAM | HAU | 172.2° | 56.9° |
| HAO | CAN | CAO | HAQ | 51.3° | 58.4° |
| HAO | CAN | CAO | HAR | 68.6° | 178.4° |
| HAO | CAN | NAM | HAU | 67.9° | 63.2° |
| HAS | CAQ | CAR | HAT | 0.1° | 0.1° |
