AJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAH | CAN | sing | 1.38Å | 1.35Å | |
| NAH | CAM | sing | 1.35Å | 1.33Å | |
| CAN | CAF | sing | 1.41Å | 1.34Å | Aromatic |
| CAN | CAO | doub | 1.40Å | 1.35Å | Aromatic |
| CAF | CAE | doub | 1.37Å | 1.39Å | Aromatic |
| CAE | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAD | sing | 1.43Å | 1.42Å | |
| CAL | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAD | NAB | trip | 1.14Å | 1.13Å | |
| CAG | CAO | sing | 1.38Å | 1.33Å | Aromatic |
| CAO | SAJ | sing | 1.77Å | 1.62Å | |
| SAJ | CAM | sing | 1.72Å | 1.61Å | |
| CAM | NAI | doub | 1.33Å | 1.34Å | |
| NAI | CAK | sing | 1.33Å | 1.35Å | |
| CAK | OAC | doub | 1.22Å | 1.23Å | |
| CAK | CAA | sing | 1.51Å | 1.53Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | NAH | CAM | 114.4° | 118.2° |
| NAH | CAN | CAF | 128.1° | 128.4° |
| NAH | CAN | CAO | 112.6° | 113.6° |
| CAN | NAH | HAH | 122.8° | 120.9° |
| NAH | CAM | SAJ | 107.8° | 107.0° |
| NAH | CAM | NAI | 124.1° | 126.6° |
| CAM | NAH | HAH | 122.8° | 120.9° |
| CAF | CAN | CAO | 119.4° | 118.0° |
| CAN | CAF | CAE | 121.3° | 120.8° |
| CAN | CAF | HAF | 119.4° | 119.6° |
| CAN | CAO | CAG | 122.2° | 121.5° |
| CAN | CAO | SAJ | 107.9° | 106.1° |
| CAF | CAE | CAL | 118.3° | 120.6° |
| CAE | CAF | HAF | 119.3° | 119.6° |
| CAF | CAE | HAE | 120.8° | 119.7° |
| CAE | CAL | CAD | 121.8° | 120.4° |
| CAE | CAL | CAG | 118.7° | 119.3° |
| CAL | CAE | HAE | 120.8° | 119.7° |
| CAD | CAL | CAG | 119.5° | 120.4° |
| CAL | CAD | NAB | 180.0° | 180.0° |
| CAL | CAG | CAO | 120.1° | 119.7° |
| CAL | CAG | HAG | 120.0° | 120.2° |
| CAG | CAO | SAJ | 129.9° | 132.4° |
| CAO | CAG | HAG | 119.9° | 120.1° |
| CAO | SAJ | CAM | 97.2° | 95.2° |
| SAJ | CAM | NAI | 127.9° | 126.5° |
| CAM | NAI | CAK | 124.6° | 120.0° |
| NAI | CAK | OAC | 121.4° | 120.0° |
| NAI | CAK | CAA | 119.9° | 120.0° |
| OAC | CAK | CAA | 118.7° | 120.0° |
| CAK | CAA | HAA1 | 109.5° | 109.5° |
| CAK | CAA | HAA2 | 109.5° | 109.5° |
| CAK | CAA | HAA3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | NAH | CAM | HAH | 180.0° | 179.7° |
| NAH | CAN | CAF | CAO | 179.9° | 180.0° |
| NAH | CAN | CAF | CAE | 179.9° | 180.0° |
| NAH | CAN | CAO | CAG | 179.8° | 180.0° |
| NAH | CAN | CAO | SAJ | 0.2° | 0.0° |
| CAN | NAH | CAM | SAJ | 1.9° | 0.0° |
| CAN | NAH | CAM | NAI | 177.4° | 180.0° |
| NAH | CAN | CAF | HAF | 0.1° | 0.1° |
| CAM | NAH | CAN | CAF | 179.0° | 180.0° |
| CAM | NAH | CAN | CAO | 1.2° | 0.0° |
| NAH | CAM | SAJ | CAO | 1.7° | 0.0° |
| NAH | CAM | SAJ | NAI | 175.3° | 180.0° |
| NAH | CAM | NAI | CAK | 144.1° | 180.0° |
| CAN | CAF | CAE | HAF | 180.0° | 179.9° |
| CAN | CAF | CAE | CAL | 0.2° | 0.0° |
| CAF | CAN | CAO | CAG | 0.1° | 0.0° |
| CAF | CAN | CAO | SAJ | 179.7° | 180.0° |
| CAF | CAN | NAH | HAH | 1.0° | 0.3° |
| CAN | CAF | CAE | HAE | 179.8° | 180.0° |
| CAO | CAN | CAF | CAE | 0.1° | 0.0° |
| CAN | CAO | CAG | CAL | 0.1° | 0.0° |
| CAN | CAO | CAG | SAJ | 179.5° | 180.0° |
| CAN | CAO | SAJ | CAM | 1.1° | 0.0° |
| CAO | CAN | NAH | HAH | 178.8° | 179.7° |
| CAO | CAN | CAF | HAF | 179.9° | 179.9° |
| CAN | CAO | CAG | HAG | 179.9° | 179.9° |
| CAF | CAE | CAL | HAE | 180.0° | 180.0° |
| CAF | CAE | CAL | CAD | 179.8° | 180.0° |
| CAF | CAE | CAL | CAG | 0.3° | 0.0° |
| CAE | CAL | CAD | CAG | 179.6° | 180.0° |
| CAE | CAL | CAD | NAB | 135.2° | 0.0° |
| CAE | CAL | CAG | CAO | 0.1° | 0.0° |
| CAL | CAE | CAF | HAF | 179.8° | 179.9° |
| CAE | CAL | CAG | HAG | 179.9° | 179.9° |
| CAD | CAL | CAG | CAO | 179.7° | 180.0° |
| CAD | CAL | CAE | HAE | 0.2° | 0.0° |
| CAD | CAL | CAG | HAG | 0.3° | 0.1° |
| CAG | CAL | CAD | NAB | 45.2° | 180.0° |
| CAL | CAG | CAO | HAG | 180.0° | 179.9° |
| CAL | CAG | CAO | SAJ | 179.6° | 180.0° |
| CAG | CAL | CAE | HAE | 179.8° | 180.0° |
| CAG | CAO | SAJ | CAM | 179.3° | 180.0° |
| CAO | SAJ | CAM | NAI | 177.1° | 180.0° |
| SAJ | CAO | CAG | HAG | 0.4° | 0.1° |
| SAJ | CAM | NAI | CAK | 41.3° | 0.0° |
| SAJ | CAM | NAH | HAH | 178.1° | 179.7° |
| CAM | NAI | CAK | OAC | 177.4° | 0.0° |
| CAM | NAI | CAK | CAA | 5.1° | 180.0° |
| NAI | CAM | NAH | HAH | 2.6° | 0.3° |
| NAI | CAK | OAC | CAA | 177.6° | 180.0° |
| NAI | CAK | CAA | HAA1 | 177.6° | 0.1° |
| NAI | CAK | CAA | HAA2 | 62.4° | 120.0° |
| NAI | CAK | CAA | HAA3 | 57.6° | 120.0° |
| OAC | CAK | CAA | HAA1 | 0.0° | 179.9° |
| OAC | CAK | CAA | HAA2 | 120.0° | 60.0° |
| OAC | CAK | CAA | HAA3 | 120.0° | 60.0° |
| CAK | CAA | HAA1 | HAA2 | 120.0° | 120.1° |
| CAK | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAK | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAF | CAF | CAE | HAE | 0.2° | 0.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
