3CX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | SAO | doub | 1.42Å | 1.50Å | |
| OAB | SAO | doub | 1.42Å | 1.47Å | |
| OAC | CAM | sing | 1.43Å | 1.24Å | |
| OAD | SAO | sing | 1.52Å | 1.53Å | |
| CAE | CAF | sing | 1.53Å | 1.50Å | |
| CAE | CAG | sing | 1.53Å | 1.50Å | |
| CAF | CAH | sing | 1.53Å | 1.49Å | |
| CAG | CAI | sing | 1.53Å | 1.49Å | |
| CAH | CAN | sing | 1.53Å | 1.49Å | |
| CAI | CAN | sing | 1.53Å | 1.49Å | |
| CAJ | NAL | sing | 1.47Å | 1.41Å | |
| CAJ | CAM | sing | 1.53Å | 1.53Å | |
| CAK | CAM | sing | 1.53Å | 1.48Å | |
| CAK | SAO | sing | 1.81Å | 1.81Å | |
| NAL | CAN | sing | 1.47Å | 1.49Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| NAL | HNAL | sing | 1.01Å | 1.00Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | SAO | OAB | 108.5° | 121.0° |
| OAA | SAO | OAD | 109.9° | 104.3° |
| OAA | SAO | CAK | 109.8° | 110.5° |
| OAB | SAO | OAD | 110.2° | 104.3° |
| OAB | SAO | CAK | 107.0° | 110.5° |
| OAC | CAM | CAJ | 119.9° | 109.5° |
| OAC | CAM | CAK | 120.1° | 109.4° |
| CAM | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAM | HAM | 91.4° | 109.5° |
| OAD | SAO | CAK | 111.3° | 104.5° |
| SAO | OAD | HOAD | 109.5° | 114.0° |
| CAF | CAE | CAG | 115.9° | 109.5° |
| CAE | CAF | CAH | 113.9° | 109.5° |
| CAF | CAE | HAE | 107.4° | 109.5° |
| CAF | CAE | HAEA | 107.4° | 109.5° |
| CAE | CAF | HAF | 108.0° | 109.5° |
| CAE | CAF | HAFA | 108.0° | 109.5° |
| CAE | CAG | CAI | 113.1° | 109.5° |
| CAG | CAE | HAE | 107.4° | 109.4° |
| CAG | CAE | HAEA | 107.4° | 109.4° |
| CAE | CAG | HAG | 108.3° | 109.5° |
| CAE | CAG | HAGA | 108.3° | 109.5° |
| CAF | CAH | CAN | 110.9° | 109.5° |
| CAH | CAF | HAF | 108.0° | 109.5° |
| CAH | CAF | HAFA | 108.0° | 109.5° |
| CAF | CAH | HAH | 109.0° | 109.5° |
| CAF | CAH | HAHA | 109.0° | 109.5° |
| CAG | CAI | CAN | 110.9° | 109.5° |
| CAI | CAG | HAG | 108.3° | 109.5° |
| CAI | CAG | HAGA | 108.3° | 109.4° |
| CAG | CAI | HAI | 109.0° | 109.5° |
| CAG | CAI | HAIA | 109.0° | 109.4° |
| CAH | CAN | CAI | 111.5° | 109.5° |
| CAH | CAN | NAL | 111.8° | 109.5° |
| CAN | CAH | HAH | 109.0° | 109.5° |
| CAN | CAH | HAHA | 109.0° | 109.4° |
| CAH | CAN | HAN | 106.8° | 109.5° |
| CAI | CAN | NAL | 110.6° | 109.5° |
| CAN | CAI | HAI | 109.0° | 109.5° |
| CAN | CAI | HAIA | 109.0° | 109.5° |
| CAI | CAN | HAN | 108.1° | 109.5° |
| NAL | CAJ | CAM | 115.4° | 109.5° |
| CAJ | NAL | CAN | 113.7° | 111.0° |
| NAL | CAJ | HAJ | 107.5° | 109.5° |
| NAL | CAJ | HAJA | 107.5° | 109.5° |
| CAJ | NAL | HNAL | 108.1° | 111.0° |
| CAJ | CAM | CAK | 120.0° | 109.4° |
| CAM | CAJ | HAJ | 107.5° | 109.5° |
| CAM | CAJ | HAJA | 107.5° | 109.5° |
| CAJ | CAM | HAM | 103.5° | 109.5° |
| CAM | CAK | SAO | 117.3° | 109.5° |
| CAM | CAK | HAK | 107.0° | 109.4° |
| CAM | CAK | HAKA | 106.9° | 109.5° |
| CAK | CAM | HAM | 75.6° | 109.5° |
| SAO | CAK | HAK | 106.9° | 109.5° |
| SAO | CAK | HAKA | 107.0° | 109.5° |
| CAN | NAL | HNAL | 108.1° | 111.0° |
| NAL | CAN | HAN | 107.8° | 109.4° |
| HAE | CAE | HAEA | 111.4° | 109.5° |
| HAF | CAF | HAFA | 110.8° | 109.5° |
| HAG | CAG | HAGA | 110.6° | 109.5° |
| HAH | CAH | HAHA | 109.9° | 109.5° |
| HAI | CAI | HAIA | 109.9° | 109.4° |
| HAJ | CAJ | HAJA | 111.4° | 109.5° |
| HAK | CAK | HAKA | 111.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | SAO | OAB | OAD | 120.4° | 116.8° |
| OAA | SAO | OAB | CAK | 118.5° | 131.5° |
| OAA | SAO | OAD | CAK | 121.9° | 116.1° |
| OAA | SAO | CAK | CAM | 66.3° | 68.3° |
| OAA | SAO | OAD | HOAD | 119.5° | 64.0° |
| OAA | SAO | CAK | HAK | 173.6° | 51.6° |
| OAA | SAO | CAK | HAKA | 53.7° | 171.6° |
| OAB | SAO | OAD | CAK | 118.5° | 116.0° |
| OAB | SAO | CAK | CAM | 51.3° | 68.4° |
| OAB | SAO | OAD | HOAD | 0.0° | 63.9° |
| OAB | SAO | CAK | HAK | 68.8° | 171.7° |
| OAB | SAO | CAK | HAKA | 171.3° | 51.7° |
| OAC | CAM | CAJ | NAL | 179.1° | 60.0° |
| OAC | CAM | CAJ | CAK | 179.4° | 119.9° |
| OAC | CAM | CAJ | HAM | 99.6° | 120.0° |
| OAC | CAM | CAK | HAM | 83.1° | 120.0° |
| OAC | CAM | CAK | SAO | 53.8° | 65.0° |
| OAC | CAM | CAJ | HAJ | 60.9° | 180.0° |
| OAC | CAM | CAJ | HAJA | 59.1° | 60.0° |
| OAC | CAM | CAK | HAK | 66.2° | 175.0° |
| OAC | CAM | CAK | HAKA | 173.8° | 55.0° |
| OAD | SAO | CAK | CAM | 171.7° | 180.0° |
| OAD | SAO | CAK | HAK | 51.7° | 60.0° |
| OAD | SAO | CAK | HAKA | 68.3° | 60.0° |
| CAF | CAE | CAG | HAE | 120.0° | 120.0° |
| CAF | CAE | CAG | HAEA | 120.0° | 120.1° |
| CAE | CAF | CAH | HAF | 120.0° | 120.0° |
| CAE | CAF | CAH | HAFA | 120.0° | 120.0° |
| CAF | CAE | CAG | CAI | 41.7° | 60.0° |
| CAE | CAF | CAH | CAN | 48.7° | 60.0° |
| CAF | CAE | HAE | HAEA | 117.3° | 120.1° |
| CAE | CAF | HAF | HAFA | 118.2° | 120.0° |
| CAF | CAE | CAG | HAG | 161.7° | 180.0° |
| CAF | CAE | CAG | HAGA | 78.3° | 60.0° |
| CAE | CAF | CAH | HAH | 168.7° | 180.0° |
| CAE | CAF | CAH | HAHA | 71.3° | 59.9° |
| CAG | CAE | CAF | CAH | 41.0° | 60.0° |
| CAE | CAG | CAI | HAG | 120.0° | 120.1° |
| CAE | CAG | CAI | HAGA | 120.0° | 120.0° |
| CAE | CAG | CAI | CAN | 50.4° | 60.0° |
| CAG | CAE | HAE | HAEA | 117.4° | 119.9° |
| CAG | CAE | CAF | HAF | 79.0° | 60.0° |
| CAG | CAE | CAF | HAFA | 161.0° | 180.0° |
| CAE | CAG | HAG | HAGA | 118.5° | 120.0° |
| CAE | CAG | CAI | HAI | 69.7° | 60.1° |
| CAE | CAG | CAI | HAIA | 170.4° | 180.0° |
| CAF | CAH | CAN | HAH | 120.0° | 120.0° |
| CAF | CAH | CAN | HAHA | 120.0° | 120.0° |
| CAF | CAH | CAN | CAI | 58.9° | 60.0° |
| CAF | CAH | CAN | NAL | 176.7° | 180.0° |
| CAH | CAF | CAE | HAE | 79.0° | 59.9° |
| CAH | CAF | CAE | HAEA | 161.0° | 180.0° |
| CAH | CAF | HAF | HAFA | 118.2° | 120.0° |
| CAF | CAH | HAH | HAHA | 119.4° | 120.1° |
| CAF | CAH | CAN | HAN | 59.0° | 60.0° |
| CAG | CAI | CAN | CAH | 60.0° | 60.0° |
| CAG | CAI | CAN | HAI | 120.0° | 120.1° |
| CAG | CAI | CAN | HAIA | 120.0° | 120.0° |
| CAG | CAI | CAN | NAL | 175.0° | 180.0° |
| CAI | CAG | CAE | HAE | 78.3° | 60.0° |
| CAI | CAG | CAE | HAEA | 161.7° | 180.0° |
| CAI | CAG | HAG | HAGA | 118.5° | 120.0° |
| CAG | CAI | HAI | HAIA | 119.4° | 119.9° |
| CAG | CAI | CAN | HAN | 57.2° | 60.0° |
| CAH | CAN | CAI | NAL | 125.0° | 120.0° |
| CAH | CAN | CAI | HAN | 117.1° | 120.0° |
| CAH | CAN | NAL | CAJ | 11.1° | 155.0° |
| CAH | CAN | NAL | HAN | 117.1° | 120.0° |
| CAN | CAH | CAF | HAF | 71.3° | 60.0° |
| CAN | CAH | CAF | HAFA | 168.7° | 180.0° |
| CAN | CAH | HAH | HAHA | 119.4° | 119.9° |
| CAH | CAN | CAI | HAI | 60.0° | 60.1° |
| CAH | CAN | CAI | HAIA | 180.0° | 180.0° |
| CAH | CAN | NAL | HNAL | 109.0° | 81.1° |
| CAI | CAN | NAL | CAJ | 113.8° | 85.0° |
| CAI | CAN | NAL | HAN | 118.0° | 120.0° |
| CAN | CAI | CAG | HAG | 170.4° | 180.0° |
| CAN | CAI | CAG | HAGA | 69.6° | 60.0° |
| CAI | CAN | CAH | HAH | 178.9° | 180.0° |
| CAI | CAN | CAH | HAHA | 61.1° | 60.0° |
| CAN | CAI | HAI | HAIA | 119.4° | 120.0° |
| CAI | CAN | NAL | HNAL | 126.2° | 38.9° |
| NAL | CAJ | CAM | HAJ | 120.0° | 120.0° |
| NAL | CAJ | CAM | HAJA | 120.0° | 120.0° |
| NAL | CAJ | CAM | CAK | 1.4° | 180.0° |
| CAJ | NAL | CAN | HNAL | 120.0° | 123.9° |
| NAL | CAJ | HAJ | HAJA | 117.5° | 120.0° |
| NAL | CAJ | CAM | HAM | 79.5° | 60.0° |
| CAJ | NAL | CAN | HAN | 128.2° | 35.0° |
| CAJ | CAM | CAK | HAM | 97.4° | 120.0° |
| CAJ | CAM | CAK | SAO | 125.7° | 175.0° |
| CAM | CAJ | NAL | CAN | 162.9° | 179.9° |
| CAJ | CAM | OAC | HOAC | 153.6° | 60.0° |
| CAM | CAJ | HAJ | HAJA | 117.6° | 120.0° |
| CAJ | CAM | CAK | HAK | 114.3° | 55.1° |
| CAJ | CAM | CAK | HAKA | 5.7° | 65.0° |
| CAM | CAJ | NAL | HNAL | 77.2° | 56.0° |
| CAM | CAK | SAO | HAK | 120.0° | 119.9° |
| CAM | CAK | SAO | HAKA | 120.0° | 120.0° |
| CAK | CAM | OAC | HOAC | 25.9° | 60.0° |
| CAK | CAM | CAJ | HAJ | 118.5° | 60.0° |
| CAK | CAM | CAJ | HAJA | 121.4° | 60.0° |
| CAM | CAK | HAK | HAKA | 116.8° | 120.0° |
| CAK | SAO | OAD | HOAD | 118.5° | 180.0° |
| SAO | CAK | HAK | HAKA | 116.8° | 120.0° |
| SAO | CAK | CAM | HAM | 136.9° | 55.0° |
| NAL | CAN | CAH | HAH | 56.7° | 59.9° |
| NAL | CAN | CAH | HAHA | 63.2° | 60.1° |
| NAL | CAN | CAI | HAI | 65.0° | 60.0° |
| NAL | CAN | CAI | HAIA | 55.0° | 60.0° |
| CAN | NAL | CAJ | HAJ | 77.2° | 59.9° |
| CAN | NAL | CAJ | HAJA | 42.8° | 60.0° |
| HOAC | OAC | CAM | HAM | 100.0° | 180.0° |
| HAE | CAE | CAF | HAF | 161.0° | 180.0° |
| HAE | CAE | CAF | HAFA | 41.0° | 60.1° |
| HAE | CAE | CAG | HAG | 41.7° | 60.0° |
| HAE | CAE | CAG | HAGA | 161.7° | 180.0° |
| HAEA | CAE | CAF | HAF | 41.0° | 60.0° |
| HAEA | CAE | CAF | HAFA | 78.9° | 60.0° |
| HAEA | CAE | CAG | HAG | 78.3° | 60.0° |
| HAEA | CAE | CAG | HAGA | 41.7° | 60.1° |
| HAF | CAF | CAH | HAH | 48.7° | 60.0° |
| HAF | CAF | CAH | HAHA | 168.7° | 179.9° |
| HAFA | CAF | CAH | HAH | 71.3° | 60.0° |
| HAFA | CAF | CAH | HAHA | 48.7° | 60.1° |
| HAG | CAG | CAI | HAI | 50.3° | 60.0° |
| HAG | CAG | CAI | HAIA | 69.6° | 59.9° |
| HAGA | CAG | CAI | HAI | 170.4° | 179.9° |
| HAGA | CAG | CAI | HAIA | 50.4° | 60.0° |
| HAH | CAH | CAN | HAN | 61.0° | 60.0° |
| HAHA | CAH | CAN | HAN | 179.1° | 180.0° |
| HAI | CAI | CAN | HAN | 177.2° | 179.9° |
| HAIA | CAI | CAN | HAN | 62.8° | 60.0° |
| HAJ | CAJ | NAL | HNAL | 42.8° | 64.0° |
| HAJ | CAJ | CAM | HAM | 160.5° | 60.0° |
| HAJA | CAJ | NAL | HNAL | 162.8° | 176.1° |
| HAJA | CAJ | CAM | HAM | 40.5° | 180.0° |
| HAK | CAK | CAM | HAM | 16.9° | 65.0° |
| HAKA | CAK | CAM | HAM | 103.1° | 175.0° |
| HNAL | NAL | CAN | HAN | 8.2° | 158.9° |
