WP6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAA | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAM | sing | 1.51Å | 1.54Å | |
| CAM | CAL | sing | 1.51Å | 1.56Å | |
| CAM | NAN | sing | 1.47Å | 1.50Å | |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAT | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CL | sing | 1.74Å | 1.74Å | |
| CAJ | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | NAU | sing | 1.37Å | 1.39Å | |
| NAU | CAV | doub | 1.30Å | 1.42Å | |
| CAV | CAW | sing | 1.51Å | 1.56Å | |
| CAV | NAN | sing | 1.37Å | 1.43Å | |
| NAN | CAO | sing | 1.46Å | 1.49Å | |
| CAO | CAP | sing | 1.51Å | 1.53Å | |
| CAP | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.41Å | Aromatic |
| CAY | CAQ | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAW | HAW1 | sing | 1.09Å | 1.10Å | |
| CAW | HAW2 | sing | 1.09Å | 1.10Å | |
| CAW | HAW3 | sing | 1.09Å | 1.10Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAD | CAE | 120.8° | 119.9° |
| CAD | CAA | CAB | 120.3° | 120.0° |
| CAA | CAD | HAD | 119.6° | 120.0° |
| CAD | CAA | HAA | 119.8° | 120.0° |
| CAD | CAE | CAF | 119.2° | 120.0° |
| CAD | CAE | CAM | 120.5° | 120.0° |
| CAE | CAD | HAD | 119.6° | 120.0° |
| CAA | CAB | CAC | 118.2° | 120.0° |
| CAB | CAA | HAA | 119.8° | 119.9° |
| CAA | CAB | HAB | 120.9° | 120.0° |
| CAB | CAC | CAF | 122.1° | 120.0° |
| CAC | CAB | HAB | 120.9° | 120.0° |
| CAB | CAC | HAC | 118.9° | 120.0° |
| CAC | CAF | CAE | 119.4° | 120.0° |
| CAF | CAC | HAC | 118.9° | 120.0° |
| CAC | CAF | HAF | 120.3° | 120.0° |
| CAF | CAE | CAM | 120.3° | 120.0° |
| CAE | CAF | HAF | 120.3° | 120.0° |
| CAE | CAM | CAL | 110.6° | 109.8° |
| CAE | CAM | NAN | 107.6° | 109.8° |
| CAE | CAM | HAM | 110.9° | 109.8° |
| CAL | CAM | NAN | 112.0° | 107.7° |
| CAM | CAL | CAK | 120.1° | 120.8° |
| CAM | CAL | CAT | 121.5° | 119.0° |
| CAL | CAM | HAM | 106.3° | 109.8° |
| CAM | NAN | CAV | 121.8° | 118.7° |
| CAM | NAN | CAO | 119.2° | 120.7° |
| NAN | CAM | HAM | 109.4° | 109.9° |
| CAK | CAL | CAT | 118.4° | 120.3° |
| CAL | CAK | CAJ | 121.4° | 119.9° |
| CAL | CAK | HAK | 119.3° | 120.0° |
| CAL | CAT | CAS | 120.2° | 119.5° |
| CAL | CAT | NAU | 120.8° | 120.0° |
| CAK | CAJ | CL | 120.1° | 119.9° |
| CAK | CAJ | CAR | 119.9° | 120.2° |
| CAJ | CAK | HAK | 119.3° | 120.1° |
| CL | CAJ | CAR | 120.0° | 119.9° |
| CAJ | CAR | CAS | 118.9° | 120.3° |
| CAJ | CAR | HAR | 120.5° | 119.9° |
| CAR | CAS | CAT | 121.1° | 119.8° |
| CAS | CAR | HAR | 120.5° | 119.9° |
| CAR | CAS | HAS | 119.5° | 120.1° |
| CAS | CAT | NAU | 118.6° | 120.5° |
| CAT | CAS | HAS | 119.5° | 120.2° |
| CAT | NAU | CAV | 121.4° | 121.2° |
| NAU | CAV | CAW | 118.1° | 119.8° |
| NAU | CAV | NAN | 120.1° | 120.5° |
| CAW | CAV | NAN | 121.5° | 119.7° |
| CAV | CAW | HAW1 | 109.5° | 109.5° |
| CAV | CAW | HAW2 | 109.5° | 109.5° |
| CAV | CAW | HAW3 | 109.4° | 109.5° |
| CAV | NAN | CAO | 118.9° | 120.6° |
| NAN | CAO | CAP | 112.9° | 109.5° |
| NAN | CAO | HAO1 | 108.3° | 109.5° |
| NAN | CAO | HAO2 | 107.6° | 109.5° |
| CAO | CAP | CAX | 119.5° | 120.0° |
| CAO | CAP | CAG | 121.2° | 120.0° |
| CAP | CAO | HAO1 | 108.3° | 109.5° |
| CAP | CAO | HAO2 | 107.5° | 109.4° |
| CAX | CAP | CAG | 119.3° | 120.0° |
| CAP | CAX | CAY | 119.6° | 120.0° |
| CAP | CAX | HAX | 120.2° | 120.0° |
| CAP | CAG | CAH | 121.3° | 120.0° |
| CAP | CAG | HAG | 119.3° | 120.0° |
| CAX | CAY | CAQ | 121.3° | 120.0° |
| CAY | CAX | HAX | 120.2° | 120.0° |
| CAX | CAY | HAY | 119.3° | 120.0° |
| CAY | CAQ | CAH | 119.0° | 120.0° |
| CAQ | CAY | HAY | 119.4° | 120.0° |
| CAY | CAQ | HAQ | 120.5° | 120.0° |
| CAQ | CAH | CAG | 119.5° | 120.0° |
| CAH | CAQ | HAQ | 120.5° | 120.0° |
| CAQ | CAH | HAH | 120.2° | 120.0° |
| CAH | CAG | HAG | 119.4° | 120.0° |
| CAG | CAH | HAH | 120.3° | 120.0° |
| HAW1 | CAW | HAW2 | 109.5° | 109.5° |
| HAW1 | CAW | HAW3 | 109.5° | 109.4° |
| HAW2 | CAW | HAW3 | 109.5° | 109.5° |
| HAO1 | CAO | HAO2 | 112.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAD | CAE | HAD | 180.0° | 179.8° |
| CAD | CAA | CAB | HAA | 180.0° | 180.0° |
| CAD | CAA | CAB | CAC | 2.4° | 0.0° |
| CAA | CAD | CAE | CAF | 0.4° | 0.1° |
| CAA | CAD | CAE | CAM | 177.7° | 180.0° |
| CAD | CAA | CAB | HAB | 177.5° | 179.9° |
| CAE | CAD | CAA | CAB | 2.0° | 0.0° |
| CAD | CAE | CAF | CAC | 0.7° | 0.1° |
| CAD | CAE | CAF | CAM | 178.1° | 179.9° |
| CAD | CAE | CAM | CAL | 119.7° | 100.0° |
| CAD | CAE | CAM | NAN | 117.6° | 141.7° |
| CAE | CAD | CAA | HAA | 178.0° | 180.0° |
| CAD | CAE | CAF | HAF | 179.3° | 180.0° |
| CAD | CAE | CAM | HAM | 2.0° | 20.8° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAA | CAB | CAC | CAF | 1.3° | 0.0° |
| CAB | CAA | CAD | HAD | 178.0° | 179.7° |
| CAA | CAB | CAC | HAC | 178.7° | 179.9° |
| CAB | CAC | CAF | HAC | 180.0° | 179.9° |
| CAB | CAC | CAF | CAE | 0.3° | 0.0° |
| CAC | CAB | CAA | HAA | 177.6° | 180.0° |
| CAB | CAC | CAF | HAF | 179.7° | 179.9° |
| CAC | CAF | CAE | HAF | 180.0° | 179.9° |
| CAC | CAF | CAE | CAM | 178.8° | 180.0° |
| CAF | CAC | CAB | HAB | 178.7° | 179.9° |
| CAF | CAE | CAM | CAL | 62.2° | 80.1° |
| CAF | CAE | CAM | NAN | 60.5° | 38.2° |
| CAF | CAE | CAD | HAD | 179.6° | 179.7° |
| CAE | CAF | CAC | HAC | 179.8° | 179.9° |
| CAF | CAE | CAM | HAM | 179.9° | 159.1° |
| CAE | CAM | CAL | NAN | 120.1° | 119.6° |
| CAE | CAM | CAL | HAM | 120.4° | 120.8° |
| CAE | CAM | NAN | HAM | 120.5° | 120.9° |
| CAE | CAM | CAL | CAK | 73.8° | 86.6° |
| CAE | CAM | CAL | CAT | 106.0° | 93.5° |
| CAE | CAM | NAN | CAV | 112.1° | 78.3° |
| CAE | CAM | NAN | CAO | 65.0° | 101.7° |
| CAM | CAE | CAD | HAD | 2.3° | 0.2° |
| CAM | CAE | CAF | HAF | 1.2° | 0.1° |
| CAL | CAM | NAN | HAM | 117.6° | 119.5° |
| CAM | CAL | CAK | CAT | 179.8° | 180.0° |
| CAM | CAL | CAK | CAJ | 178.6° | 179.9° |
| CAM | CAL | CAT | CAS | 177.7° | 179.8° |
| CAM | CAL | CAT | NAU | 5.2° | 0.2° |
| CAL | CAM | NAN | CAV | 9.8° | 41.3° |
| CAL | CAM | NAN | CAO | 173.1° | 138.7° |
| CAM | CAL | CAK | HAK | 1.4° | 0.1° |
| NAN | CAM | CAL | CAK | 166.0° | 153.9° |
| NAN | CAM | CAL | CAT | 14.2° | 26.1° |
| CAM | NAN | CAV | NAU | 3.3° | 30.8° |
| CAM | NAN | CAV | CAW | 177.6° | 149.2° |
| CAM | NAN | CAV | CAO | 177.1° | 179.9° |
| CAM | NAN | CAO | CAP | 99.4° | 90.0° |
| CAM | NAN | CAO | HAO1 | 140.6° | 150.0° |
| CAM | NAN | CAO | HAO2 | 19.1° | 30.0° |
| CAL | CAK | CAJ | HAK | 180.0° | 180.0° |
| CAL | CAK | CAJ | CL | 179.2° | 180.0° |
| CAL | CAK | CAJ | CAR | 0.4° | 0.0° |
| CAK | CAL | CAT | CAS | 2.6° | 0.2° |
| CAK | CAL | CAT | NAU | 175.1° | 179.8° |
| CAK | CAL | CAM | HAM | 46.6° | 34.2° |
| CAT | CAL | CAK | CAJ | 1.6° | 0.1° |
| CAL | CAT | CAS | CAR | 2.3° | 0.1° |
| CAL | CAT | CAS | NAU | 172.7° | 180.0° |
| CAL | CAT | NAU | CAV | 9.6° | 15.3° |
| CAT | CAL | CAM | HAM | 133.6° | 145.7° |
| CAT | CAL | CAK | HAK | 178.4° | 179.9° |
| CAL | CAT | CAS | HAS | 177.7° | 179.9° |
| CAK | CAJ | CL | CAR | 178.8° | 180.0° |
| CAK | CAJ | CAR | CAS | 0.0° | 0.0° |
| CAK | CAJ | CAR | HAR | 180.0° | 180.0° |
| CL | CAJ | CAR | CAS | 178.9° | 179.9° |
| CL | CAJ | CAK | HAK | 0.8° | 0.0° |
| CL | CAJ | CAR | HAR | 1.2° | 0.0° |
| CAJ | CAR | CAS | HAR | 180.0° | 180.0° |
| CAJ | CAR | CAS | CAT | 1.0° | 0.0° |
| CAR | CAJ | CAK | HAK | 179.6° | 180.0° |
| CAJ | CAR | CAS | HAS | 179.0° | 180.0° |
| CAR | CAS | CAT | HAS | 180.0° | 180.0° |
| CAR | CAS | CAT | NAU | 175.0° | 179.9° |
| CAS | CAT | NAU | CAV | 163.0° | 164.7° |
| CAT | CAS | CAR | HAR | 179.0° | 180.0° |
| CAT | NAU | CAV | CAW | 171.5° | 179.9° |
| CAT | NAU | CAV | NAN | 14.0° | 0.1° |
| NAU | CAT | CAS | HAS | 5.0° | 0.1° |
| NAU | CAV | CAW | NAN | 174.4° | 180.0° |
| NAU | CAV | NAN | CAO | 173.8° | 149.3° |
| NAU | CAV | CAW | HAW1 | 67.8° | 0.0° |
| NAU | CAV | CAW | HAW2 | 172.1° | 120.0° |
| NAU | CAV | CAW | HAW3 | 52.1° | 120.0° |
| CAW | CAV | NAN | CAO | 0.4° | 30.7° |
| CAV | CAW | HAW1 | HAW2 | 120.0° | 120.0° |
| CAV | CAW | HAW1 | HAW3 | 120.0° | 120.0° |
| CAV | CAW | HAW2 | HAW3 | 120.0° | 120.0° |
| CAV | NAN | CAO | CAP | 83.4° | 90.0° |
| CAV | NAN | CAM | HAM | 127.4° | 160.9° |
| NAN | CAV | CAW | HAW1 | 106.6° | 180.0° |
| NAN | CAV | CAW | HAW2 | 13.5° | 60.0° |
| NAN | CAV | CAW | HAW3 | 133.5° | 60.0° |
| CAV | NAN | CAO | HAO1 | 36.6° | 30.0° |
| CAV | NAN | CAO | HAO2 | 158.1° | 150.0° |
| NAN | CAO | CAP | HAO1 | 120.0° | 120.0° |
| NAN | CAO | CAP | HAO2 | 118.5° | 120.0° |
| NAN | CAO | CAP | CAX | 139.7° | 90.0° |
| NAN | CAO | CAP | CAG | 41.6° | 90.3° |
| CAO | NAN | CAM | HAM | 55.5° | 19.2° |
| NAN | CAO | HAO1 | HAO2 | 118.6° | 120.0° |
| CAO | CAP | CAX | CAG | 178.8° | 179.7° |
| CAO | CAP | CAX | CAY | 178.9° | 180.0° |
| CAO | CAP | CAG | CAH | 179.3° | 179.8° |
| CAP | CAO | HAO1 | HAO2 | 118.6° | 120.0° |
| CAO | CAP | CAX | HAX | 1.1° | 0.0° |
| CAO | CAP | CAG | HAG | 0.7° | 0.0° |
| CAP | CAX | CAY | HAX | 180.0° | 180.0° |
| CAP | CAX | CAY | CAQ | 0.9° | 0.0° |
| CAX | CAP | CAG | CAH | 0.6° | 0.5° |
| CAX | CAP | CAO | HAO1 | 19.7° | 30.0° |
| CAX | CAP | CAO | HAO2 | 101.8° | 150.0° |
| CAX | CAP | CAG | HAG | 179.4° | 179.7° |
| CAP | CAX | CAY | HAY | 179.1° | 179.9° |
| CAG | CAP | CAX | CAY | 0.1° | 0.3° |
| CAP | CAG | CAH | CAQ | 0.0° | 0.5° |
| CAP | CAG | CAH | HAG | 180.0° | 179.8° |
| CAG | CAP | CAO | HAO1 | 161.6° | 149.7° |
| CAG | CAP | CAO | HAO2 | 76.9° | 29.7° |
| CAG | CAP | CAX | HAX | 179.9° | 179.7° |
| CAP | CAG | CAH | HAH | 180.0° | 179.7° |
| CAX | CAY | CAQ | HAY | 180.0° | 179.9° |
| CAX | CAY | CAQ | CAH | 1.4° | 0.0° |
| CAX | CAY | CAQ | HAQ | 178.5° | 179.9° |
| CAY | CAQ | CAH | HAQ | 180.0° | 180.0° |
| CAY | CAQ | CAH | CAG | 1.0° | 0.2° |
| CAQ | CAY | CAX | HAX | 179.1° | 180.0° |
| CAY | CAQ | CAH | HAH | 179.1° | 180.0° |
| CAQ | CAH | CAG | HAH | 180.0° | 179.8° |
| CAQ | CAH | CAG | HAG | 180.0° | 179.8° |
| CAH | CAQ | CAY | HAY | 178.5° | 180.0° |
| CAG | CAH | CAQ | HAQ | 179.0° | 179.8° |
| HAD | CAD | CAA | HAA | 2.0° | 0.3° |
| HAA | CAA | CAB | HAB | 2.5° | 0.0° |
| HAB | CAB | CAC | HAC | 1.4° | 0.1° |
| HAC | CAC | CAF | HAF | 0.2° | 0.1° |
| HAR | CAR | CAS | HAS | 1.0° | 0.0° |
| HAW1 | CAW | HAW2 | HAW3 | 120.0° | 120.0° |
| HAX | CAX | CAY | HAY | 0.9° | 0.0° |
| HAG | CAG | CAH | HAH | 0.1° | 0.0° |
| HAY | CAY | CAQ | HAQ | 1.5° | 0.0° |
| HAQ | CAQ | CAH | HAH | 1.0° | 0.0° |
