KCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | SAA | sing | 1.76Å | 1.56Å | |
| SAA | HSAA | sing | 1.41Å | 1.30Å | |
| SAC | CAB | doub | 1.71Å | 1.56Å | |
| SAD | CAB | sing | 1.76Å | 1.56Å | |
| SAD | HSAD | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | SAA | HSAA | 102.0° | 100.0° |
| SAA | CAB | SAC | 118.6° | 120.0° |
| SAA | CAB | SAD | 120.5° | 120.0° |
| SAC | CAB | SAD | 120.9° | 120.0° |
| CAB | SAD | HSAD | 102.0° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAA | CAB | SAC | SAD | 180.0° | 180.0° |
| SAA | CAB | SAD | HSAD | 180.0° | 180.0° |
| HSAA | SAA | CAB | SAC | 0.0° | 0.0° |
| HSAA | SAA | CAB | SAD | 180.0° | 180.0° |
| SAC | CAB | SAD | HSAD | 0.0° | 0.0° |
