SXK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAN | doub | 1.21Å | 1.26Å | |
| CAN | OAB | sing | 1.34Å | 1.25Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAO | CAE | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAE | sing | 1.38Å | 1.42Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| HAF | CAF | sing | 1.08Å | 1.08Å | |
| CAF | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAF | CAP | sing | 1.39Å | 1.42Å | Aromatic |
| CAP | CAG | doub | 1.39Å | 1.42Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| HAH | CAH | sing | 1.08Å | 1.08Å | |
| CAH | CAR | sing | 1.39Å | 1.43Å | Aromatic |
| CAR | CAI | doub | 1.39Å | 1.43Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAS | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| HAK | CAK | sing | 1.08Å | 1.08Å | |
| CAQ | CAK | doub | 1.38Å | 1.42Å | Aromatic |
| CAK | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| HAL | CAL | sing | 1.09Å | 1.10Å | |
| HALA | CAL | sing | 1.09Å | 1.10Å | |
| CAL | OAM | sing | 1.43Å | 1.45Å | |
| CAL | CAN | sing | 1.51Å | 1.54Å | |
| OAM | CAP | sing | 1.36Å | 1.37Å | |
| CAO | FCC | sing | 1.35Å | 1.36Å | |
| FDD | CAQ | sing | 1.35Å | 1.37Å | |
| CAQ | CAS | sing | 1.40Å | 1.42Å | Aromatic |
| CAR | CAS | sing | 1.48Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAN | OAB | 124.9° | 120.0° |
| OAA | CAN | CAL | 118.5° | 120.0° |
| CAN | OAB | HOAB | 109.5° | 117.0° |
| OAB | CAN | CAL | 116.7° | 120.0° |
| CAO | CAE | CAJ | 120.0° | 120.1° |
| CAO | CAE | HAE | 120.0° | 119.9° |
| CAE | CAO | CAK | 121.4° | 120.2° |
| CAE | CAO | FCC | 119.2° | 119.9° |
| CAJ | CAE | HAE | 120.0° | 119.9° |
| CAE | CAJ | CAS | 119.0° | 119.9° |
| CAE | CAJ | HAJ | 120.5° | 120.1° |
| HAF | CAF | CAH | 120.1° | 119.9° |
| HAF | CAF | CAP | 120.1° | 120.0° |
| CAH | CAF | CAP | 119.8° | 120.1° |
| CAF | CAH | HAH | 120.3° | 120.1° |
| CAF | CAH | CAR | 119.5° | 119.9° |
| CAF | CAP | CAG | 120.6° | 120.2° |
| CAF | CAP | OAM | 114.0° | 119.9° |
| CAP | CAG | CAI | 120.0° | 120.0° |
| CAP | CAG | HAG | 120.0° | 120.0° |
| CAG | CAP | OAM | 125.4° | 119.9° |
| CAI | CAG | HAG | 120.0° | 120.0° |
| CAG | CAI | CAR | 119.6° | 119.9° |
| CAG | CAI | HAI | 120.2° | 120.0° |
| HAH | CAH | CAR | 120.2° | 120.0° |
| CAH | CAR | CAI | 120.5° | 119.9° |
| CAH | CAR | CAS | 119.6° | 120.1° |
| CAR | CAI | HAI | 120.2° | 120.0° |
| CAI | CAR | CAS | 119.9° | 120.1° |
| CAS | CAJ | HAJ | 120.5° | 120.0° |
| CAJ | CAS | CAQ | 120.6° | 119.8° |
| CAJ | CAS | CAR | 119.2° | 120.1° |
| HAK | CAK | CAQ | 120.5° | 119.9° |
| HAK | CAK | CAO | 120.5° | 119.9° |
| CAQ | CAK | CAO | 119.1° | 120.1° |
| CAK | CAQ | FDD | 118.0° | 120.1° |
| CAK | CAQ | CAS | 119.9° | 119.8° |
| CAK | CAO | FCC | 119.4° | 119.9° |
| HAL | CAL | HALA | 110.9° | 109.5° |
| HAL | CAL | OAM | 108.0° | 109.5° |
| HAL | CAL | CAN | 108.0° | 109.4° |
| HALA | CAL | OAM | 108.0° | 109.5° |
| HALA | CAL | CAN | 108.1° | 109.5° |
| OAM | CAL | CAN | 113.9° | 109.5° |
| CAL | OAM | CAP | 122.9° | 117.0° |
| FDD | CAQ | CAS | 122.1° | 120.1° |
| CAQ | CAS | CAR | 120.2° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAN | OAB | CAL | 179.9° | 180.0° |
| OAA | CAN | OAB | HOAB | 0.0° | 0.1° |
| OAA | CAN | CAL | HAL | 127.5° | 120.0° |
| OAA | CAN | CAL | HALA | 7.4° | 120.1° |
| OAA | CAN | CAL | OAM | 112.5° | 0.0° |
| OAB | CAN | CAL | HAL | 52.4° | 60.0° |
| OAB | CAN | CAL | HALA | 172.5° | 60.0° |
| OAB | CAN | CAL | OAM | 67.5° | 180.0° |
| HOAB | OAB | CAN | CAL | 179.9° | 180.0° |
| CAO | CAE | CAJ | HAE | 180.0° | 179.7° |
| CAO | CAE | CAJ | CAS | 0.2° | 0.3° |
| CAO | CAE | CAJ | HAJ | 179.8° | 179.8° |
| CAE | CAO | CAK | HAK | 180.0° | 179.9° |
| CAE | CAO | CAK | CAQ | 0.1° | 0.0° |
| CAE | CAO | CAK | FCC | 179.9° | 179.9° |
| CAE | CAJ | CAS | HAJ | 180.0° | 179.9° |
| CAJ | CAE | CAO | CAK | 0.1° | 0.3° |
| CAJ | CAE | CAO | FCC | 179.9° | 179.7° |
| CAE | CAJ | CAS | CAQ | 0.3° | 0.0° |
| CAE | CAJ | CAS | CAR | 179.1° | 179.7° |
| HAE | CAE | CAJ | CAS | 179.8° | 180.0° |
| HAE | CAE | CAJ | HAJ | 0.2° | 0.1° |
| HAE | CAE | CAO | CAK | 179.9° | 180.0° |
| HAE | CAE | CAO | FCC | 0.1° | 0.0° |
| HAF | CAF | CAH | CAP | 180.0° | 179.7° |
| HAF | CAF | CAP | CAG | 179.9° | 179.7° |
| HAF | CAF | CAH | HAH | 0.2° | 0.4° |
| HAF | CAF | CAH | CAR | 179.8° | 179.7° |
| HAF | CAF | CAP | OAM | 0.3° | 0.3° |
| CAH | CAF | CAP | CAG | 0.1° | 0.0° |
| CAF | CAH | HAH | CAR | 180.0° | 179.9° |
| CAF | CAH | CAR | CAI | 0.2° | 0.1° |
| CAH | CAF | CAP | OAM | 179.7° | 179.9° |
| CAF | CAH | CAR | CAS | 180.0° | 180.0° |
| CAF | CAP | CAG | OAM | 179.5° | 179.9° |
| CAF | CAP | CAG | CAI | 0.0° | 0.0° |
| CAF | CAP | CAG | HAG | 180.0° | 180.0° |
| CAP | CAF | CAH | HAH | 179.8° | 179.9° |
| CAP | CAF | CAH | CAR | 0.2° | 0.0° |
| CAF | CAP | OAM | CAL | 109.4° | 180.0° |
| CAP | CAG | CAI | HAG | 180.0° | 180.0° |
| CAP | CAG | CAI | CAR | 0.0° | 0.1° |
| CAP | CAG | CAI | HAI | 180.0° | 180.0° |
| CAG | CAP | OAM | CAL | 70.1° | 0.0° |
| CAG | CAI | CAR | CAH | 0.1° | 0.1° |
| CAG | CAI | CAR | HAI | 180.0° | 179.9° |
| CAI | CAG | CAP | OAM | 179.5° | 179.9° |
| CAG | CAI | CAR | CAS | 180.0° | 180.0° |
| HAG | CAG | CAI | CAR | 180.0° | 179.9° |
| HAG | CAG | CAI | HAI | 0.0° | 0.0° |
| HAG | CAG | CAP | OAM | 0.5° | 0.1° |
| HAH | CAH | CAR | CAI | 179.8° | 180.0° |
| HAH | CAH | CAR | CAS | 0.0° | 0.1° |
| CAH | CAR | CAI | CAS | 179.9° | 179.9° |
| CAH | CAR | CAI | HAI | 179.9° | 180.0° |
| CAH | CAR | CAS | CAJ | 123.6° | 49.7° |
| CAH | CAR | CAS | CAQ | 56.9° | 130.0° |
| CAI | CAR | CAS | CAJ | 56.2° | 130.3° |
| CAI | CAR | CAS | CAQ | 123.2° | 50.0° |
| HAI | CAI | CAR | CAS | 0.0° | 0.0° |
| CAJ | CAS | CAQ | CAK | 0.3° | 0.3° |
| CAJ | CAS | CAQ | FDD | 179.8° | 180.0° |
| CAJ | CAS | CAQ | CAR | 179.4° | 179.7° |
| HAJ | CAJ | CAS | CAQ | 179.6° | 179.9° |
| HAJ | CAJ | CAS | CAR | 0.9° | 0.2° |
| HAK | CAK | CAQ | CAO | 180.0° | 180.0° |
| HAK | CAK | CAO | FCC | 0.1° | 0.0° |
| HAK | CAK | CAQ | FDD | 0.0° | 0.1° |
| HAK | CAK | CAQ | CAS | 179.9° | 179.8° |
| CAQ | CAK | CAO | FCC | 179.9° | 180.0° |
| CAK | CAQ | FDD | CAS | 179.9° | 179.7° |
| CAK | CAQ | CAS | CAR | 179.1° | 180.0° |
| CAO | CAK | CAQ | FDD | 179.9° | 180.0° |
| CAO | CAK | CAQ | CAS | 0.2° | 0.3° |
| HAL | CAL | HALA | OAM | 118.2° | 120.0° |
| HAL | CAL | HALA | CAN | 118.2° | 119.9° |
| HAL | CAL | OAM | CAN | 120.0° | 120.0° |
| HAL | CAL | OAM | CAP | 12.9° | 60.0° |
| HALA | CAL | OAM | CAN | 120.0° | 120.0° |
| HALA | CAL | OAM | CAP | 132.9° | 60.0° |
| CAN | CAL | OAM | CAP | 107.1° | 180.0° |
| FDD | CAQ | CAS | CAR | 0.8° | 0.3° |
