WHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAC | sing | 1.37Å | 1.35Å | Aromatic |
| CAE | CAO | doub | 1.37Å | 1.34Å | Aromatic |
| CAC | CAD | doub | 1.34Å | 1.34Å | Aromatic |
| CAD | SAJ | sing | 1.71Å | 1.70Å | Aromatic |
| SAJ | CAO | sing | 1.76Å | 1.68Å | Aromatic |
| CAO | CAL | sing | 1.41Å | 1.52Å | |
| CAL | OAB | doub | 1.21Å | 1.23Å | |
| CAL | CAF | sing | 1.51Å | 1.53Å | |
| CAF | CAG | sing | 1.53Å | 1.53Å | |
| CAG | CAN | sing | 1.51Å | 1.53Å | |
| CAN | SAK | sing | 1.76Å | 1.68Å | Aromatic |
| CAN | NAI | doub | 1.29Å | 1.35Å | Aromatic |
| SAK | CAM | sing | 1.77Å | 1.68Å | Aromatic |
| NAI | NAH | sing | 1.26Å | 1.25Å | Aromatic |
| NAH | CAM | doub | 1.30Å | 1.34Å | Aromatic |
| CAM | NAA | sing | 1.39Å | 1.33Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAE | CAO | 113.9° | 113.2° |
| CAE | CAC | CAD | 115.0° | 115.1° |
| CAC | CAE | HAE | 123.0° | 123.4° |
| CAE | CAC | HAC | 122.5° | 122.4° |
| CAE | CAO | SAJ | 109.6° | 109.1° |
| CAE | CAO | CAL | 125.3° | 125.5° |
| CAO | CAE | HAE | 123.0° | 123.4° |
| CAC | CAD | SAJ | 108.2° | 111.0° |
| CAD | CAC | HAC | 122.5° | 122.5° |
| CAC | CAD | HAD | 125.9° | 124.4° |
| CAD | SAJ | CAO | 93.1° | 91.6° |
| SAJ | CAD | HAD | 125.9° | 124.6° |
| SAJ | CAO | CAL | 125.1° | 125.5° |
| CAO | CAL | OAB | 119.6° | 120.0° |
| CAO | CAL | CAF | 118.9° | 120.0° |
| OAB | CAL | CAF | 121.4° | 120.0° |
| CAL | CAF | CAG | 112.9° | 109.5° |
| CAL | CAF | HAF1 | 108.3° | 109.4° |
| CAL | CAF | HAF2 | 108.3° | 109.5° |
| CAF | CAG | CAN | 111.3° | 109.5° |
| CAG | CAF | HAF1 | 108.3° | 109.5° |
| CAG | CAF | HAF2 | 108.3° | 109.5° |
| CAF | CAG | HAG1 | 108.9° | 109.5° |
| CAF | CAG | HAG2 | 108.9° | 109.5° |
| CAG | CAN | SAK | 122.5° | 126.0° |
| CAG | CAN | NAI | 129.8° | 126.1° |
| CAN | CAG | HAG1 | 108.9° | 109.5° |
| CAN | CAG | HAG2 | 108.8° | 109.5° |
| SAK | CAN | NAI | 107.7° | 107.9° |
| CAN | SAK | CAM | 92.2° | 88.8° |
| CAN | NAI | NAH | 116.2° | 118.0° |
| SAK | CAM | NAH | 108.6° | 107.6° |
| SAK | CAM | NAA | 125.7° | 126.1° |
| NAI | NAH | CAM | 115.4° | 117.7° |
| NAH | CAM | NAA | 125.8° | 126.2° |
| CAM | NAA | HAA1 | 109.5° | 120.0° |
| CAM | NAA | HAA2 | 109.5° | 120.0° |
| HAF1 | CAF | HAF2 | 110.6° | 109.4° |
| HAG1 | CAG | HAG2 | 110.1° | 109.5° |
| HAA1 | NAA | HAA2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAE | CAO | HAE | 180.0° | 179.7° |
| CAE | CAC | CAD | HAC | 180.0° | 180.0° |
| CAE | CAC | CAD | SAJ | 0.0° | 0.0° |
| CAC | CAE | CAO | SAJ | 0.0° | 0.0° |
| CAC | CAE | CAO | CAL | 179.8° | 179.9° |
| CAE | CAC | CAD | HAD | 180.0° | 180.0° |
| CAO | CAE | CAC | CAD | 0.0° | 0.0° |
| CAE | CAO | SAJ | CAD | 0.0° | 0.0° |
| CAE | CAO | SAJ | CAL | 179.8° | 179.9° |
| CAE | CAO | CAL | OAB | 178.4° | 0.1° |
| CAE | CAO | CAL | CAF | 0.0° | 180.0° |
| CAO | CAE | CAC | HAC | 180.0° | 180.0° |
| CAC | CAD | SAJ | HAD | 180.0° | 180.0° |
| CAC | CAD | SAJ | CAO | 0.0° | 0.0° |
| CAD | CAC | CAE | HAE | 179.9° | 179.7° |
| CAD | SAJ | CAO | CAL | 179.8° | 179.9° |
| SAJ | CAD | CAC | HAC | 180.0° | 180.0° |
| SAJ | CAO | CAL | OAB | 1.4° | 180.0° |
| SAJ | CAO | CAL | CAF | 179.8° | 0.1° |
| SAJ | CAO | CAE | HAE | 179.9° | 179.7° |
| CAO | SAJ | CAD | HAD | 180.0° | 180.0° |
| CAO | CAL | OAB | CAF | 178.4° | 179.9° |
| CAO | CAL | CAF | CAG | 176.4° | 180.0° |
| CAL | CAO | CAE | HAE | 0.2° | 0.2° |
| CAO | CAL | CAF | HAF1 | 56.4° | 60.0° |
| CAO | CAL | CAF | HAF2 | 63.7° | 60.0° |
| OAB | CAL | CAF | CAG | 5.3° | 0.0° |
| OAB | CAL | CAF | HAF1 | 125.3° | 120.0° |
| OAB | CAL | CAF | HAF2 | 114.7° | 120.1° |
| CAL | CAF | CAG | HAF1 | 120.0° | 120.0° |
| CAL | CAF | CAG | HAF2 | 120.0° | 120.1° |
| CAL | CAF | CAG | CAN | 151.3° | 180.0° |
| CAL | CAF | HAF1 | HAF2 | 118.6° | 120.0° |
| CAL | CAF | CAG | HAG1 | 31.3° | 60.0° |
| CAL | CAF | CAG | HAG2 | 88.7° | 60.0° |
| CAF | CAG | CAN | HAG1 | 120.0° | 120.0° |
| CAF | CAG | CAN | HAG2 | 120.0° | 120.0° |
| CAF | CAG | CAN | SAK | 179.7° | 90.0° |
| CAF | CAG | CAN | NAI | 0.1° | 89.7° |
| CAG | CAF | HAF1 | HAF2 | 118.6° | 120.0° |
| CAF | CAG | HAG1 | HAG2 | 119.3° | 120.0° |
| CAG | CAN | SAK | NAI | 179.8° | 179.8° |
| CAG | CAN | SAK | CAM | 179.5° | 180.0° |
| CAG | CAN | NAI | NAH | 179.6° | 180.0° |
| CAN | CAG | CAF | HAF1 | 88.7° | 60.0° |
| CAN | CAG | CAF | HAF2 | 31.3° | 59.9° |
| CAN | CAG | HAG1 | HAG2 | 119.2° | 120.0° |
| SAK | CAN | NAI | NAH | 0.2° | 0.2° |
| CAN | SAK | CAM | NAH | 0.4° | 0.2° |
| CAN | SAK | CAM | NAA | 179.9° | 180.0° |
| SAK | CAN | CAG | HAG1 | 59.7° | 150.0° |
| SAK | CAN | CAG | HAG2 | 60.3° | 30.0° |
| NAI | CAN | SAK | CAM | 0.3° | 0.2° |
| CAN | NAI | NAH | CAM | 0.2° | 0.0° |
| NAI | CAN | CAG | HAG1 | 120.1° | 30.3° |
| NAI | CAN | CAG | HAG2 | 120.0° | 150.3° |
| SAK | CAM | NAH | NAI | 0.4° | 0.1° |
| SAK | CAM | NAH | NAA | 179.7° | 179.9° |
| SAK | CAM | NAA | HAA1 | 0.0° | 0.0° |
| SAK | CAM | NAA | HAA2 | 120.0° | 180.0° |
| NAI | NAH | CAM | NAA | 179.9° | 180.0° |
| NAH | CAM | NAA | HAA1 | 179.7° | 179.8° |
| NAH | CAM | NAA | HAA2 | 59.7° | 0.2° |
| CAM | NAA | HAA1 | HAA2 | 120.0° | 180.0° |
| HAE | CAE | CAC | HAC | 0.0° | 0.3° |
| HAC | CAC | CAD | HAD | 0.0° | 0.0° |
| HAF1 | CAF | CAG | HAG1 | 151.3° | 180.0° |
| HAF1 | CAF | CAG | HAG2 | 31.3° | 60.0° |
| HAF2 | CAF | CAG | HAG1 | 88.7° | 60.1° |
| HAF2 | CAF | CAG | HAG2 | 151.3° | 179.9° |
