WA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAM | doub | 1.22Å | 1.25Å | |
| CAB | CAC | doub | 1.38Å | 1.37Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | CAF | doub | 1.38Å | 1.35Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAN | doub | 1.39Å | 1.41Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAN | sing | 1.39Å | 1.37Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAO | CAG | doub | 1.36Å | 1.37Å | Aromatic |
| CAG | NAH | sing | 1.31Å | 1.32Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAI | NAH | doub | 1.28Å | 1.38Å | Aromatic |
| SAL | NAI | sing | 1.70Å | 1.64Å | Aromatic |
| CAN | NAJ | sing | 1.40Å | 1.39Å | |
| NAJ | CAM | sing | 1.35Å | 1.40Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
| CAM | NAK | sing | 1.35Å | 1.41Å | |
| NAK | CAO | sing | 1.40Å | 1.38Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| CAO | SAL | sing | 1.72Å | 1.77Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAM | NAJ | 123.9° | 120.0° |
| OAA | CAM | NAK | 126.1° | 120.0° |
| CAC | CAB | CAD | 119.8° | 120.2° |
| CAC | CAB | HAB | 120.1° | 119.9° |
| CAB | CAC | CAE | 121.1° | 120.0° |
| CAB | CAC | HAC | 119.5° | 120.0° |
| CAD | CAB | HAB | 120.1° | 119.9° |
| CAB | CAD | CAF | 119.3° | 120.1° |
| CAB | CAD | HAD | 120.4° | 120.0° |
| CAE | CAC | HAC | 119.5° | 120.0° |
| CAC | CAE | CAN | 119.0° | 120.0° |
| CAC | CAE | HAE | 120.5° | 120.0° |
| CAF | CAD | HAD | 120.4° | 119.9° |
| CAD | CAF | CAN | 122.6° | 119.9° |
| CAD | CAF | HAF | 118.7° | 120.0° |
| CAN | CAE | HAE | 120.5° | 120.1° |
| CAE | CAN | CAF | 118.2° | 119.9° |
| CAE | CAN | NAJ | 121.5° | 120.0° |
| CAN | CAF | HAF | 118.7° | 120.0° |
| CAF | CAN | NAJ | 119.9° | 120.1° |
| CAO | CAG | NAH | 111.9° | 115.5° |
| CAO | CAG | HAG | 124.0° | 122.3° |
| CAG | CAO | NAK | 130.5° | 127.8° |
| CAG | CAO | SAL | 110.5° | 104.5° |
| NAH | CAG | HAG | 124.1° | 122.2° |
| CAG | NAH | NAI | 114.2° | 118.8° |
| NAH | NAI | SAL | 113.0° | 106.6° |
| NAI | SAL | CAO | 89.6° | 94.6° |
| CAN | NAJ | CAM | 128.0° | 120.0° |
| CAN | NAJ | HNAJ | 116.0° | 120.0° |
| CAM | NAJ | HNAJ | 116.0° | 120.0° |
| NAJ | CAM | NAK | 109.9° | 120.0° |
| CAM | NAK | CAO | 122.4° | 120.0° |
| CAM | NAK | HNAK | 118.8° | 120.0° |
| CAO | NAK | HNAK | 118.8° | 120.0° |
| NAK | CAO | SAL | 119.0° | 127.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAM | NAJ | CAN | 10.2° | 4.7° |
| OAA | CAM | NAJ | NAK | 176.9° | 180.0° |
| OAA | CAM | NAJ | HNAJ | 169.8° | 175.4° |
| OAA | CAM | NAK | CAO | 2.5° | 0.0° |
| OAA | CAM | NAK | HNAK | 177.5° | 180.0° |
| CAC | CAB | CAD | HAB | 180.0° | 179.6° |
| CAB | CAC | CAE | HAC | 180.0° | 179.9° |
| CAC | CAB | CAD | CAF | 0.1° | 0.1° |
| CAC | CAB | CAD | HAD | 179.9° | 180.0° |
| CAB | CAC | CAE | CAN | 2.6° | 0.1° |
| CAB | CAC | CAE | HAE | 177.4° | 179.9° |
| CAD | CAB | CAC | CAE | 1.0° | 0.1° |
| CAD | CAB | CAC | HAC | 179.1° | 180.0° |
| CAB | CAD | CAF | HAD | 180.0° | 179.9° |
| CAB | CAD | CAF | CAN | 1.1° | 0.0° |
| CAB | CAD | CAF | HAF | 179.0° | 179.9° |
| HAB | CAB | CAC | CAE | 179.1° | 179.7° |
| HAB | CAB | CAC | HAC | 0.9° | 0.3° |
| HAB | CAB | CAD | CAF | 179.9° | 179.7° |
| HAB | CAB | CAD | HAD | 0.1° | 0.4° |
| CAC | CAE | CAN | HAE | 180.0° | 180.0° |
| CAC | CAE | CAN | CAF | 3.4° | 0.0° |
| CAC | CAE | CAN | NAJ | 175.8° | 180.0° |
| HAC | CAC | CAE | CAN | 177.4° | 180.0° |
| HAC | CAC | CAE | HAE | 2.6° | 0.0° |
| CAD | CAF | CAN | CAE | 2.7° | 0.0° |
| CAD | CAF | CAN | HAF | 180.0° | 179.9° |
| CAD | CAF | CAN | NAJ | 175.2° | 179.9° |
| HAD | CAD | CAF | CAN | 178.9° | 179.9° |
| HAD | CAD | CAF | HAF | 1.0° | 0.0° |
| CAE | CAN | CAF | NAJ | 172.5° | 180.0° |
| CAE | CAN | CAF | HAF | 177.3° | 180.0° |
| CAE | CAN | NAJ | CAM | 17.1° | 35.2° |
| CAE | CAN | NAJ | HNAJ | 162.9° | 145.0° |
| HAE | CAE | CAN | CAF | 176.6° | 180.0° |
| HAE | CAE | CAN | NAJ | 4.2° | 0.0° |
| CAF | CAN | NAJ | CAM | 170.7° | 144.9° |
| CAF | CAN | NAJ | HNAJ | 9.3° | 35.0° |
| HAF | CAF | CAN | NAJ | 4.8° | 0.0° |
| CAO | CAG | NAH | HAG | 180.0° | 179.8° |
| CAO | CAG | NAH | NAI | 9.7° | 0.2° |
| CAG | CAO | SAL | NAI | 1.6° | 0.3° |
| CAG | CAO | NAK | CAM | 172.1° | 180.0° |
| CAG | CAO | NAK | SAL | 178.6° | 179.6° |
| CAG | CAO | NAK | HNAK | 7.9° | 0.1° |
| CAG | NAH | NAI | SAL | 8.6° | 0.0° |
| NAH | CAG | CAO | NAK | 174.7° | 180.0° |
| NAH | CAG | CAO | SAL | 6.6° | 0.3° |
| HAG | CAG | NAH | NAI | 170.3° | 180.0° |
| HAG | CAG | CAO | NAK | 5.3° | 0.2° |
| HAG | CAG | CAO | SAL | 173.4° | 179.9° |
| NAH | NAI | SAL | CAO | 3.7° | 0.2° |
| NAI | SAL | CAO | NAK | 179.6° | 180.0° |
| CAN | NAJ | CAM | HNAJ | 180.0° | 179.9° |
| CAN | NAJ | CAM | NAK | 172.9° | 175.3° |
| NAJ | CAM | NAK | CAO | 179.3° | 180.0° |
| NAJ | CAM | NAK | HNAK | 0.6° | 0.0° |
| HNAJ | NAJ | CAM | NAK | 7.1° | 4.5° |
| CAM | NAK | CAO | HNAK | 180.0° | 180.0° |
| CAM | NAK | CAO | SAL | 9.2° | 0.4° |
| HNAK | NAK | CAO | SAL | 170.7° | 179.6° |
