AJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAM | sing | 1.35Å | 1.43Å | |
| OAB | CAM | doub | 1.22Å | 1.24Å | |
| BRAC | CAN | sing | 1.89Å | 1.93Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAO | sing | 1.39Å | 1.37Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAN | doub | 1.38Å | 1.35Å | Aromatic |
| CAF | CAP | sing | 1.40Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAH | sing | 1.53Å | 1.50Å | |
| CAG | CAI | sing | 1.53Å | 1.47Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | NAK | sing | 1.47Å | 1.46Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | CAQ | sing | 1.53Å | 1.57Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | NAK | sing | 1.47Å | 1.47Å | |
| CAJ | CAQ | sing | 1.53Å | 1.49Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| NAK | HNAK | sing | 1.01Å | 1.00Å | |
| NAL | CAO | sing | 1.39Å | 1.38Å | |
| NAL | CAQ | sing | 1.47Å | 1.48Å | |
| NAL | HNAL | sing | 0.97Å | 1.00Å | |
| CAM | CAP | sing | 1.47Å | 1.50Å | |
| CAO | CAP | doub | 1.40Å | 1.44Å | Aromatic |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAA | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAM | OAB | 121.0° | 120.0° |
| OAA | CAM | CAP | 121.5° | 120.0° |
| CAM | OAA | H15 | 109.5° | 117.0° |
| OAB | CAM | CAP | 117.4° | 120.0° |
| BRAC | CAN | CAD | 119.4° | 119.8° |
| BRAC | CAN | CAF | 118.2° | 119.8° |
| CAE | CAD | CAN | 119.8° | 120.5° |
| CAE | CAD | HAD | 120.1° | 119.8° |
| CAD | CAE | CAO | 120.5° | 120.0° |
| CAD | CAE | HAE | 119.8° | 120.0° |
| CAN | CAD | HAD | 120.1° | 119.8° |
| CAD | CAN | CAF | 122.3° | 120.3° |
| CAO | CAE | HAE | 119.8° | 120.0° |
| CAE | CAO | NAL | 120.6° | 120.1° |
| CAE | CAO | CAP | 118.5° | 119.7° |
| CAN | CAF | CAP | 119.2° | 119.9° |
| CAN | CAF | HAF | 120.4° | 120.0° |
| CAP | CAF | HAF | 120.4° | 120.1° |
| CAF | CAP | CAM | 116.3° | 120.2° |
| CAF | CAP | CAO | 119.7° | 119.6° |
| CAH | CAG | CAI | 115.1° | 109.2° |
| CAH | CAG | HAG | 107.6° | 109.5° |
| CAH | CAG | HAGA | 107.7° | 109.5° |
| CAG | CAH | NAK | 109.3° | 109.5° |
| CAG | CAH | HAH | 109.5° | 109.5° |
| CAG | CAH | HAHA | 109.5° | 109.5° |
| CAI | CAG | HAG | 107.7° | 109.5° |
| CAI | CAG | HAGA | 107.6° | 109.5° |
| CAG | CAI | CAQ | 113.8° | 109.2° |
| CAG | CAI | HAI | 108.0° | 109.5° |
| CAG | CAI | HAIA | 108.1° | 109.5° |
| HAG | CAG | HAGA | 111.2° | 109.6° |
| NAK | CAH | HAH | 109.5° | 109.5° |
| NAK | CAH | HAHA | 109.5° | 109.5° |
| CAH | NAK | CAJ | 113.2° | 111.2° |
| CAH | NAK | HNAK | 108.2° | 111.0° |
| HAH | CAH | HAHA | 109.4° | 109.4° |
| CAQ | CAI | HAI | 108.0° | 109.6° |
| CAQ | CAI | HAIA | 108.0° | 109.5° |
| CAI | CAQ | CAJ | 102.8° | 109.3° |
| CAI | CAQ | NAL | 105.4° | 109.5° |
| CAI | CAQ | HAQ | 116.5° | 109.5° |
| HAI | CAI | HAIA | 110.9° | 109.6° |
| NAK | CAJ | CAQ | 113.7° | 109.5° |
| NAK | CAJ | HAJ | 108.1° | 109.5° |
| NAK | CAJ | HAJA | 108.1° | 109.4° |
| CAJ | NAK | HNAK | 108.3° | 111.0° |
| CAQ | CAJ | HAJ | 108.1° | 109.4° |
| CAQ | CAJ | HAJA | 108.1° | 109.5° |
| CAJ | CAQ | NAL | 110.7° | 109.5° |
| CAJ | CAQ | HAQ | 111.7° | 109.5° |
| HAJ | CAJ | HAJA | 110.9° | 109.5° |
| CAO | NAL | CAQ | 121.8° | 120.0° |
| CAO | NAL | HNAL | 105.6° | 120.0° |
| NAL | CAO | CAP | 120.8° | 120.1° |
| CAQ | NAL | HNAL | 105.5° | 120.0° |
| NAL | CAQ | HAQ | 109.3° | 109.5° |
| CAM | CAP | CAO | 124.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAM | OAB | CAP | 179.3° | 180.0° |
| OAA | CAM | CAP | CAF | 25.1° | 5.8° |
| OAA | CAM | CAP | CAO | 158.1° | 174.2° |
| OAB | CAM | CAP | CAF | 154.1° | 174.1° |
| OAB | CAM | CAP | CAO | 22.6° | 5.9° |
| OAB | CAM | OAA | H15 | 0.0° | 0.0° |
| BRAC | CAN | CAD | CAE | 177.4° | 179.9° |
| BRAC | CAN | CAD | CAF | 177.3° | 180.0° |
| BRAC | CAN | CAD | HAD | 2.6° | 0.2° |
| BRAC | CAN | CAF | CAP | 177.9° | 180.0° |
| BRAC | CAN | CAF | HAF | 2.2° | 0.0° |
| CAE | CAD | CAN | HAD | 180.0° | 179.9° |
| CAD | CAE | CAO | HAE | 180.0° | 179.9° |
| CAE | CAD | CAN | CAF | 0.1° | 0.1° |
| CAD | CAE | CAO | NAL | 179.5° | 180.0° |
| CAD | CAE | CAO | CAP | 3.2° | 0.1° |
| CAN | CAD | CAE | CAO | 1.5° | 0.1° |
| CAN | CAD | CAE | HAE | 178.5° | 180.0° |
| CAD | CAN | CAF | CAP | 0.6° | 0.0° |
| CAD | CAN | CAF | HAF | 179.5° | 180.0° |
| HAD | CAD | CAE | CAO | 178.5° | 179.8° |
| HAD | CAD | CAE | HAE | 1.5° | 0.1° |
| HAD | CAD | CAN | CAF | 179.9° | 179.8° |
| CAE | CAO | CAP | CAF | 3.7° | 0.0° |
| CAE | CAO | NAL | CAP | 177.2° | 179.9° |
| CAE | CAO | NAL | CAQ | 11.1° | 5.7° |
| CAE | CAO | NAL | HNAL | 131.2° | 174.4° |
| CAE | CAO | CAP | CAM | 179.7° | 180.0° |
| HAE | CAE | CAO | NAL | 0.4° | 0.1° |
| HAE | CAE | CAO | CAP | 176.8° | 180.0° |
| CAN | CAF | CAP | HAF | 180.0° | 179.9° |
| CAN | CAF | CAP | CAM | 179.2° | 180.0° |
| CAN | CAF | CAP | CAO | 2.3° | 0.0° |
| CAF | CAP | CAO | NAL | 179.1° | 180.0° |
| CAF | CAP | CAM | CAO | 176.8° | 180.0° |
| HAF | CAF | CAP | CAM | 0.8° | 0.0° |
| HAF | CAF | CAP | CAO | 177.7° | 180.0° |
| CAH | CAG | CAI | HAG | 120.0° | 119.8° |
| CAH | CAG | CAI | HAGA | 120.0° | 120.0° |
| CAH | CAG | HAG | HAGA | 117.7° | 120.1° |
| CAG | CAH | NAK | HAH | 120.0° | 120.0° |
| CAG | CAH | NAK | HAHA | 120.0° | 120.0° |
| CAG | CAH | HAH | HAHA | 120.1° | 119.9° |
| CAH | CAG | CAI | CAQ | 51.9° | 57.6° |
| CAH | CAG | CAI | HAI | 171.9° | 177.6° |
| CAH | CAG | CAI | HAIA | 68.1° | 62.3° |
| CAG | CAH | NAK | CAJ | 51.5° | 61.8° |
| CAG | CAH | NAK | HNAK | 171.5° | 174.1° |
| CAI | CAG | HAG | HAGA | 117.7° | 120.2° |
| CAI | CAG | CAH | NAK | 47.5° | 59.2° |
| CAI | CAG | CAH | HAH | 72.5° | 60.9° |
| CAI | CAG | CAH | HAHA | 167.4° | 179.2° |
| CAG | CAI | CAQ | HAI | 120.0° | 119.9° |
| CAG | CAI | CAQ | HAIA | 120.0° | 119.9° |
| CAG | CAI | HAI | HAIA | 118.2° | 120.1° |
| CAG | CAI | CAQ | CAJ | 54.6° | 57.7° |
| CAG | CAI | CAQ | NAL | 170.6° | 177.6° |
| CAG | CAI | CAQ | HAQ | 67.9° | 62.3° |
| HAG | CAG | CAH | NAK | 72.6° | 60.7° |
| HAG | CAG | CAH | HAH | 167.4° | 179.2° |
| HAG | CAG | CAH | HAHA | 47.4° | 59.3° |
| HAG | CAG | CAI | CAQ | 68.1° | 62.2° |
| HAG | CAG | CAI | HAI | 51.9° | 57.7° |
| HAG | CAG | CAI | HAIA | 171.9° | 177.9° |
| HAGA | CAG | CAH | NAK | 167.5° | 179.1° |
| HAGA | CAG | CAH | HAH | 47.5° | 59.1° |
| HAGA | CAG | CAH | HAHA | 72.5° | 60.8° |
| HAGA | CAG | CAI | CAQ | 171.9° | 177.6° |
| HAGA | CAG | CAI | HAI | 68.1° | 62.5° |
| HAGA | CAG | CAI | HAIA | 51.9° | 57.7° |
| NAK | CAH | HAH | HAHA | 120.1° | 120.0° |
| CAH | NAK | CAJ | HNAK | 120.0° | 124.1° |
| CAH | NAK | CAJ | CAQ | 63.6° | 61.7° |
| CAH | NAK | CAJ | HAJ | 56.4° | 58.2° |
| CAH | NAK | CAJ | HAJA | 176.4° | 178.2° |
| HAH | CAH | NAK | CAJ | 68.5° | 58.3° |
| HAH | CAH | NAK | HNAK | 51.5° | 65.8° |
| HAHA | CAH | NAK | CAJ | 171.5° | 178.2° |
| HAHA | CAH | NAK | HNAK | 68.5° | 54.1° |
| CAQ | CAI | HAI | HAIA | 118.2° | 120.2° |
| CAI | CAQ | CAJ | NAK | 59.9° | 59.2° |
| CAI | CAQ | CAJ | NAL | 112.2° | 120.0° |
| CAI | CAQ | CAJ | HAQ | 125.7° | 120.0° |
| CAI | CAQ | CAJ | HAJ | 60.0° | 60.8° |
| CAI | CAQ | CAJ | HAJA | 179.9° | 179.1° |
| CAI | CAQ | NAL | CAO | 172.6° | 155.0° |
| CAI | CAQ | NAL | HAQ | 126.0° | 120.1° |
| CAI | CAQ | NAL | HNAL | 67.4° | 25.0° |
| HAI | CAI | CAQ | CAJ | 174.6° | 177.5° |
| HAI | CAI | CAQ | NAL | 69.4° | 62.5° |
| HAI | CAI | CAQ | HAQ | 52.0° | 57.5° |
| HAIA | CAI | CAQ | CAJ | 65.4° | 62.2° |
| HAIA | CAI | CAQ | NAL | 50.6° | 57.7° |
| HAIA | CAI | CAQ | HAQ | 172.1° | 177.8° |
| NAK | CAJ | CAQ | HAJ | 120.0° | 120.0° |
| NAK | CAJ | CAQ | HAJA | 120.0° | 120.0° |
| NAK | CAJ | HAJ | HAJA | 118.3° | 120.0° |
| NAK | CAJ | CAQ | NAL | 172.2° | 179.1° |
| NAK | CAJ | CAQ | HAQ | 65.7° | 60.8° |
| CAQ | CAJ | HAJ | HAJA | 118.3° | 120.1° |
| CAQ | CAJ | NAK | HNAK | 176.4° | 174.2° |
| CAJ | CAQ | NAL | CAO | 76.9° | 85.2° |
| CAJ | CAQ | NAL | HAQ | 123.5° | 120.1° |
| CAJ | CAQ | NAL | HNAL | 43.1° | 94.9° |
| HAJ | CAJ | NAK | HNAK | 63.6° | 65.9° |
| HAJ | CAJ | CAQ | NAL | 52.2° | 59.2° |
| HAJ | CAJ | CAQ | HAQ | 174.3° | 179.2° |
| HAJA | CAJ | NAK | HNAK | 56.4° | 54.1° |
| HAJA | CAJ | CAQ | NAL | 67.9° | 60.9° |
| HAJA | CAJ | CAQ | HAQ | 54.3° | 59.2° |
| CAO | NAL | CAQ | HNAL | 120.0° | 180.0° |
| NAL | CAO | CAP | CAM | 2.5° | 0.0° |
| CAO | NAL | CAQ | HAQ | 46.6° | 34.9° |
| CAQ | NAL | CAO | CAP | 171.7° | 174.3° |
| HNAL | NAL | CAO | CAP | 51.7° | 5.7° |
| HNAL | NAL | CAQ | HAQ | 166.6° | 145.1° |
| CAP | CAM | OAA | H15 | 179.2° | 180.0° |






