KKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CBA | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.51Å | 1.39Å | |
| CAU | NAN | sing | 1.47Å | 1.48Å | |
| NAN | CAO | sing | 1.38Å | 1.36Å | |
| NAN | CAM | sing | 1.35Å | 1.36Å | |
| CAO | NAP | sing | 1.38Å | 1.33Å | |
| CAO | CAF | doub | 1.37Å | 1.39Å | |
| CAM | OAL | doub | 1.22Å | 1.23Å | |
| CAM | NAD | sing | 1.35Å | 1.38Å | |
| NAD | CAE | sing | 1.35Å | 1.38Å | |
| CAE | OAA | doub | 1.22Å | 1.22Å | |
| CAE | CAF | sing | 1.41Å | 1.39Å | |
| CAF | NAG | sing | 1.41Å | 1.35Å | |
| NAG | CAB | sing | 1.47Å | 1.46Å | |
| NAG | SAH | sing | 1.66Å | 1.51Å | |
| SAH | OAQ | doub | 1.42Å | 1.50Å | |
| SAH | OAC | doub | 1.42Å | 1.54Å | |
| SAH | CAI | sing | 1.81Å | 1.83Å | |
| CAI | CAJ | sing | 1.53Å | 1.53Å | |
| CAJ | CAK | sing | 1.53Å | 1.53Å | |
| CAK | CAT | sing | 1.53Å | 1.52Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAU | HAU1 | sing | 1.09Å | 1.10Å | |
| CAU | HAU2 | sing | 1.09Å | 1.10Å | |
| NAP | HAP1 | sing | 0.97Å | 1.00Å | |
| NAP | HAP2 | sing | 0.97Å | 1.00Å | |
| NAD | HAD | sing | 0.97Å | 1.00Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAK | HAK1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK2 | sing | 1.09Å | 1.10Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| CAT | HAT3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAW | CAV | 120.0° | 120.0° |
| CAW | CAX | CBA | 119.9° | 119.9° |
| CAX | CAW | HAW | 120.0° | 120.0° |
| CAW | CAX | HAX | 120.1° | 120.0° |
| CAW | CAV | CAY | 120.0° | 120.0° |
| CAW | CAV | CAU | 119.8° | 120.0° |
| CAV | CAW | HAW | 120.0° | 120.0° |
| CAX | CBA | CAZ | 120.2° | 120.0° |
| CBA | CAX | HAX | 120.1° | 120.1° |
| CAX | CBA | HBA | 119.9° | 120.0° |
| CBA | CAZ | CAY | 120.1° | 120.0° |
| CAZ | CBA | HBA | 119.9° | 120.0° |
| CBA | CAZ | HAZ | 120.0° | 120.0° |
| CAZ | CAY | CAV | 119.7° | 120.0° |
| CAY | CAZ | HAZ | 119.9° | 120.0° |
| CAZ | CAY | HAY | 120.2° | 120.0° |
| CAY | CAV | CAU | 120.1° | 120.0° |
| CAV | CAY | HAY | 120.1° | 120.0° |
| CAV | CAU | NAN | 110.9° | 109.4° |
| CAV | CAU | HAU1 | 109.1° | 109.5° |
| CAV | CAU | HAU2 | 109.1° | 109.5° |
| CAU | NAN | CAO | 119.7° | 119.8° |
| CAU | NAN | CAM | 119.7° | 119.8° |
| NAN | CAU | HAU1 | 109.1° | 109.5° |
| NAN | CAU | HAU2 | 109.1° | 109.5° |
| CAO | NAN | CAM | 120.5° | 120.4° |
| NAN | CAO | NAP | 123.1° | 120.3° |
| NAN | CAO | CAF | 121.0° | 119.4° |
| NAN | CAM | OAL | 123.8° | 119.5° |
| NAN | CAM | NAD | 119.6° | 121.0° |
| NAP | CAO | CAF | 115.8° | 120.3° |
| CAO | NAP | HAP1 | 109.5° | 120.0° |
| CAO | NAP | HAP2 | 109.4° | 120.0° |
| CAO | CAF | CAE | 119.2° | 119.0° |
| CAO | CAF | NAG | 120.5° | 120.5° |
| OAL | CAM | NAD | 116.5° | 119.4° |
| CAM | NAD | CAE | 121.3° | 120.6° |
| CAM | NAD | HAD | 119.4° | 119.7° |
| NAD | CAE | OAA | 117.8° | 120.2° |
| NAD | CAE | CAF | 118.4° | 119.6° |
| CAE | NAD | HAD | 119.4° | 119.7° |
| OAA | CAE | CAF | 123.7° | 120.2° |
| CAE | CAF | NAG | 120.3° | 120.5° |
| CAF | NAG | CAB | 119.5° | 120.0° |
| CAF | NAG | SAH | 121.6° | 120.0° |
| CAB | NAG | SAH | 118.8° | 120.0° |
| NAG | CAB | HAB1 | 109.5° | 109.4° |
| NAG | CAB | HAB2 | 109.5° | 109.5° |
| NAG | CAB | HAB3 | 109.5° | 109.4° |
| NAG | SAH | OAQ | 110.8° | 104.2° |
| NAG | SAH | OAC | 107.9° | 104.3° |
| NAG | SAH | CAI | 107.8° | 104.4° |
| OAQ | SAH | OAC | 109.9° | 121.1° |
| OAQ | SAH | CAI | 108.0° | 110.5° |
| OAC | SAH | CAI | 112.4° | 110.5° |
| SAH | CAI | CAJ | 108.2° | 109.4° |
| SAH | CAI | HAI1 | 109.7° | 109.4° |
| SAH | CAI | HAI2 | 109.8° | 109.5° |
| CAI | CAJ | CAK | 111.2° | 109.5° |
| CAJ | CAI | HAI1 | 109.8° | 109.5° |
| CAJ | CAI | HAI2 | 109.8° | 109.5° |
| CAI | CAJ | HAJ1 | 109.0° | 109.5° |
| CAI | CAJ | HAJ2 | 109.1° | 109.5° |
| CAJ | CAK | CAT | 109.7° | 109.5° |
| CAK | CAJ | HAJ1 | 109.0° | 109.5° |
| CAK | CAJ | HAJ2 | 109.1° | 109.4° |
| CAJ | CAK | HAK1 | 109.4° | 109.4° |
| CAJ | CAK | HAK2 | 109.4° | 109.5° |
| CAT | CAK | HAK1 | 109.4° | 109.5° |
| CAT | CAK | HAK2 | 109.4° | 109.5° |
| CAK | CAT | HAT1 | 109.5° | 109.4° |
| CAK | CAT | HAT2 | 109.5° | 109.5° |
| CAK | CAT | HAT3 | 109.5° | 109.5° |
| HAU1 | CAU | HAU2 | 109.5° | 109.5° |
| HAP1 | NAP | HAP2 | 109.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
| HAK1 | CAK | HAK2 | 109.5° | 109.5° |
| HAT1 | CAT | HAT2 | 109.5° | 109.4° |
| HAT1 | CAT | HAT3 | 109.5° | 109.5° |
| HAT2 | CAT | HAT3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAW | CAV | HAW | 180.0° | 179.7° |
| CAW | CAX | CBA | HAX | 180.0° | 180.0° |
| CAW | CAX | CBA | CAZ | 0.1° | 0.0° |
| CAX | CAW | CAV | CAY | 0.1° | 0.1° |
| CAX | CAW | CAV | CAU | 179.4° | 179.9° |
| CAW | CAX | CBA | HBA | 179.9° | 179.9° |
| CAV | CAW | CAX | CBA | 0.0° | 0.0° |
| CAW | CAV | CAY | CAZ | 0.1° | 0.1° |
| CAW | CAV | CAY | CAU | 179.5° | 179.9° |
| CAW | CAV | CAU | NAN | 95.9° | 90.0° |
| CAV | CAW | CAX | HAX | 180.0° | 180.0° |
| CAW | CAV | CAY | HAY | 179.9° | 180.0° |
| CAW | CAV | CAU | HAU1 | 24.3° | 150.0° |
| CAW | CAV | CAU | HAU2 | 143.8° | 30.0° |
| CAX | CBA | CAZ | HBA | 180.0° | 179.9° |
| CAX | CBA | CAZ | CAY | 0.2° | 0.1° |
| CBA | CAX | CAW | HAW | 180.0° | 179.7° |
| CAX | CBA | CAZ | HAZ | 179.8° | 179.9° |
| CBA | CAZ | CAY | HAZ | 180.0° | 180.0° |
| CBA | CAZ | CAY | CAV | 0.1° | 0.1° |
| CAZ | CBA | CAX | HAX | 179.9° | 180.0° |
| CBA | CAZ | CAY | HAY | 179.9° | 180.0° |
| CAZ | CAY | CAV | HAY | 180.0° | 179.8° |
| CAZ | CAY | CAV | CAU | 179.5° | 180.0° |
| CAY | CAZ | CBA | HBA | 179.8° | 180.0° |
| CAY | CAV | CAU | NAN | 84.5° | 90.1° |
| CAY | CAV | CAW | HAW | 179.9° | 179.6° |
| CAV | CAY | CAZ | HAZ | 179.9° | 179.9° |
| CAY | CAV | CAU | HAU1 | 155.3° | 29.9° |
| CAY | CAV | CAU | HAU2 | 35.7° | 149.9° |
| CAV | CAU | NAN | HAU1 | 120.2° | 120.0° |
| CAV | CAU | NAN | HAU2 | 120.2° | 120.0° |
| CAV | CAU | NAN | CAO | 98.5° | 90.0° |
| CAV | CAU | NAN | CAM | 81.3° | 90.3° |
| CAU | CAV | CAW | HAW | 0.6° | 0.3° |
| CAU | CAV | CAY | HAY | 0.5° | 0.2° |
| CAV | CAU | HAU1 | HAU2 | 119.3° | 120.0° |
| CAU | NAN | CAO | CAM | 179.8° | 179.7° |
| CAU | NAN | CAO | NAP | 0.1° | 0.0° |
| CAU | NAN | CAO | CAF | 179.7° | 180.0° |
| CAU | NAN | CAM | OAL | 0.8° | 0.1° |
| CAU | NAN | CAM | NAD | 180.0° | 180.0° |
| NAN | CAU | HAU1 | HAU2 | 119.4° | 120.0° |
| NAN | CAO | NAP | CAF | 179.7° | 180.0° |
| CAO | NAN | CAM | OAL | 179.4° | 179.7° |
| CAO | NAN | CAM | NAD | 0.2° | 0.4° |
| NAN | CAO | CAF | CAE | 0.1° | 0.0° |
| NAN | CAO | CAF | NAG | 178.5° | 180.0° |
| CAO | NAN | CAU | HAU1 | 21.7° | 30.0° |
| CAO | NAN | CAU | HAU2 | 141.3° | 150.0° |
| NAN | CAO | NAP | HAP1 | 180.0° | 14.8° |
| NAN | CAO | NAP | HAP2 | 60.0° | 165.2° |
| CAM | NAN | CAO | NAP | 179.8° | 179.7° |
| CAM | NAN | CAO | CAF | 0.5° | 0.3° |
| NAN | CAM | OAL | NAD | 179.2° | 179.9° |
| NAN | CAM | NAD | CAE | 0.7° | 0.1° |
| CAM | NAN | CAU | HAU1 | 158.5° | 149.7° |
| CAM | NAN | CAU | HAU2 | 38.9° | 29.7° |
| NAN | CAM | NAD | HAD | 179.3° | 180.0° |
| NAP | CAO | CAF | CAE | 179.6° | 180.0° |
| NAP | CAO | CAF | NAG | 1.1° | 0.0° |
| CAO | NAP | HAP1 | HAP2 | 120.0° | 179.9° |
| CAO | CAF | CAE | NAD | 0.9° | 0.2° |
| CAO | CAF | CAE | OAA | 179.2° | 180.0° |
| CAO | CAF | CAE | NAG | 178.5° | 180.0° |
| CAO | CAF | NAG | CAB | 99.8° | 37.7° |
| CAO | CAF | NAG | SAH | 84.1° | 142.3° |
| CAF | CAO | NAP | HAP1 | 0.3° | 165.2° |
| CAF | CAO | NAP | HAP2 | 120.3° | 14.8° |
| OAL | CAM | NAD | CAE | 178.6° | 180.0° |
| OAL | CAM | NAD | HAD | 1.4° | 0.1° |
| CAM | NAD | CAE | HAD | 180.0° | 179.9° |
| CAM | NAD | CAE | OAA | 179.6° | 180.0° |
| CAM | NAD | CAE | CAF | 1.2° | 0.1° |
| NAD | CAE | OAA | CAF | 178.3° | 179.8° |
| NAD | CAE | CAF | NAG | 179.4° | 179.8° |
| OAA | CAE | CAF | NAG | 2.3° | 0.1° |
| OAA | CAE | NAD | HAD | 0.4° | 0.1° |
| CAE | CAF | NAG | CAB | 78.6° | 142.4° |
| CAE | CAF | NAG | SAH | 97.5° | 37.6° |
| CAF | CAE | NAD | HAD | 178.8° | 179.7° |
| CAF | NAG | CAB | SAH | 176.2° | 180.0° |
| CAF | NAG | SAH | OAQ | 42.0° | 16.3° |
| CAF | NAG | SAH | OAC | 162.4° | 144.2° |
| CAF | NAG | SAH | CAI | 75.9° | 99.7° |
| CAF | NAG | CAB | HAB1 | 180.0° | 96.4° |
| CAF | NAG | CAB | HAB2 | 60.0° | 143.6° |
| CAF | NAG | CAB | HAB3 | 60.0° | 23.6° |
| CAB | NAG | SAH | OAQ | 141.8° | 163.7° |
| CAB | NAG | SAH | OAC | 21.4° | 35.8° |
| CAB | NAG | SAH | CAI | 100.2° | 80.2° |
| NAG | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAG | CAB | HAB1 | HAB3 | 120.0° | 119.9° |
| NAG | CAB | HAB2 | HAB3 | 120.0° | 119.9° |
| NAG | SAH | OAQ | OAC | 119.2° | 116.8° |
| NAG | SAH | OAQ | CAI | 117.9° | 111.7° |
| NAG | SAH | OAC | CAI | 118.7° | 111.7° |
| NAG | SAH | CAI | CAJ | 165.2° | 180.0° |
| SAH | NAG | CAB | HAB1 | 3.8° | 83.6° |
| SAH | NAG | CAB | HAB2 | 123.8° | 36.4° |
| SAH | NAG | CAB | HAB3 | 116.2° | 156.4° |
| NAG | SAH | CAI | HAI1 | 45.3° | 60.0° |
| NAG | SAH | CAI | HAI2 | 75.0° | 60.0° |
| OAQ | SAH | OAC | CAI | 120.3° | 131.5° |
| OAQ | SAH | CAI | CAJ | 75.0° | 68.4° |
| OAQ | SAH | CAI | HAI1 | 165.2° | 51.6° |
| OAQ | SAH | CAI | HAI2 | 44.8° | 171.6° |
| OAC | SAH | CAI | CAJ | 46.4° | 68.4° |
| OAC | SAH | CAI | HAI1 | 73.4° | 171.6° |
| OAC | SAH | CAI | HAI2 | 166.2° | 51.6° |
| SAH | CAI | CAJ | HAI1 | 119.8° | 119.9° |
| SAH | CAI | CAJ | HAI2 | 119.8° | 120.0° |
| SAH | CAI | CAJ | CAK | 167.3° | 180.0° |
| SAH | CAI | HAI1 | HAI2 | 120.6° | 120.0° |
| SAH | CAI | CAJ | HAJ1 | 72.5° | 60.0° |
| SAH | CAI | CAJ | HAJ2 | 47.0° | 60.0° |
| CAI | CAJ | CAK | HAJ1 | 120.2° | 120.0° |
| CAI | CAJ | CAK | HAJ2 | 120.3° | 120.0° |
| CAI | CAJ | CAK | CAT | 68.6° | 180.0° |
| CAJ | CAI | HAI1 | HAI2 | 120.6° | 120.0° |
| CAI | CAJ | HAJ1 | HAJ2 | 119.2° | 120.1° |
| CAI | CAJ | CAK | HAK1 | 171.4° | 60.0° |
| CAI | CAJ | CAK | HAK2 | 51.5° | 60.0° |
| CAJ | CAK | CAT | HAK1 | 120.0° | 120.0° |
| CAJ | CAK | CAT | HAK2 | 120.0° | 120.0° |
| CAK | CAJ | CAI | HAI1 | 47.5° | 60.0° |
| CAK | CAJ | CAI | HAI2 | 72.9° | 60.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 119.2° | 120.0° |
| CAJ | CAK | HAK1 | HAK2 | 119.9° | 120.0° |
| CAJ | CAK | CAT | HAT1 | 180.0° | 180.0° |
| CAJ | CAK | CAT | HAT2 | 60.0° | 60.0° |
| CAJ | CAK | CAT | HAT3 | 60.0° | 60.0° |
| CAT | CAK | CAJ | HAJ1 | 51.7° | 60.0° |
| CAT | CAK | CAJ | HAJ2 | 171.1° | 60.0° |
| CAT | CAK | HAK1 | HAK2 | 119.9° | 120.0° |
| CAK | CAT | HAT1 | HAT2 | 120.0° | 119.9° |
| CAK | CAT | HAT1 | HAT3 | 120.0° | 120.1° |
| CAK | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
| HAW | CAW | CAX | HAX | 0.1° | 0.3° |
| HAX | CAX | CBA | HBA | 0.1° | 0.1° |
| HBA | CBA | CAZ | HAZ | 0.2° | 0.1° |
| HAZ | CAZ | CAY | HAY | 0.1° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.1° |
| HAI1 | CAI | CAJ | HAJ1 | 167.7° | 180.0° |
| HAI1 | CAI | CAJ | HAJ2 | 72.8° | 59.9° |
| HAI2 | CAI | CAJ | HAJ1 | 47.4° | 60.0° |
| HAI2 | CAI | CAJ | HAJ2 | 166.8° | 180.0° |
| HAJ1 | CAJ | CAK | HAK1 | 68.4° | 180.0° |
| HAJ1 | CAJ | CAK | HAK2 | 171.7° | 60.0° |
| HAJ2 | CAJ | CAK | HAK1 | 51.1° | 60.0° |
| HAJ2 | CAJ | CAK | HAK2 | 68.8° | 180.0° |
| HAK1 | CAK | CAT | HAT1 | 60.0° | 60.1° |
| HAK1 | CAK | CAT | HAT2 | 180.0° | 180.0° |
| HAK1 | CAK | CAT | HAT3 | 60.0° | 60.0° |
| HAK2 | CAK | CAT | HAT1 | 60.0° | 60.0° |
| HAK2 | CAK | CAT | HAT2 | 60.0° | 59.9° |
| HAK2 | CAK | CAT | HAT3 | 180.0° | 180.0° |
| HAT1 | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
