XL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | HAA | sing | 1.09Å | 1.10Å | |
| CA | HAB | sing | 1.09Å | 1.10Å | |
| CC | CB | sing | 1.53Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| SG | CC | sing | 1.81Å | 1.84Å | |
| CC | HC | sing | 1.09Å | 1.10Å | |
| CC | HCA | sing | 1.09Å | 1.10Å | |
| SG | HSG | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB | CA | HA | 109.5° | 109.5° |
| CB | CA | HAA | 109.5° | 109.5° |
| CB | CA | HAB | 109.5° | 109.5° |
| CA | CB | CC | 113.6° | 109.5° |
| CA | CB | HB | 108.1° | 109.5° |
| CA | CB | HBA | 107.2° | 109.5° |
| HA | CA | HAA | 109.4° | 109.5° |
| HA | CA | HAB | 109.5° | 109.5° |
| HAA | CA | HAB | 109.5° | 109.5° |
| CC | CB | HB | 108.1° | 109.5° |
| CC | CB | HBA | 107.2° | 109.5° |
| CB | CC | SG | 112.5° | 109.5° |
| CB | CC | HC | 108.5° | 109.5° |
| CB | CC | HCA | 107.8° | 109.5° |
| HB | CB | HBA | 112.8° | 109.4° |
| SG | CC | HC | 108.5° | 109.5° |
| SG | CC | HCA | 107.8° | 109.5° |
| CC | SG | HSG | 109.5° | 103.0° |
| HC | CC | HCA | 111.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB | CA | HA | HAA | 120.0° | 120.0° |
| CB | CA | HA | HAB | 120.0° | 120.0° |
| CB | CA | HAA | HAB | 120.0° | 120.0° |
| CA | CB | CC | HB | 120.0° | 120.0° |
| CA | CB | CC | HBA | 118.2° | 120.0° |
| CA | CB | HB | HBA | 118.3° | 119.9° |
| CA | CB | CC | SG | 100.0° | 180.0° |
| CA | CB | CC | HC | 20.0° | 60.0° |
| CA | CB | CC | HCA | 141.3° | 60.0° |
| HA | CA | HAA | HAB | 120.0° | 120.0° |
| HA | CA | CB | CC | 126.5° | 180.0° |
| HA | CA | CB | HB | 6.6° | 60.0° |
| HA | CA | CB | HBA | 115.3° | 60.0° |
| HAA | CA | CB | CC | 6.6° | 60.0° |
| HAA | CA | CB | HB | 113.4° | 60.0° |
| HAA | CA | CB | HBA | 124.8° | 180.0° |
| HAB | CA | CB | CC | 113.5° | 60.0° |
| HAB | CA | CB | HB | 126.5° | 180.0° |
| HAB | CA | CB | HBA | 4.7° | 60.0° |
| CC | CB | HB | HBA | 118.3° | 120.0° |
| CB | CC | SG | HC | 120.0° | 120.0° |
| CB | CC | SG | HCA | 118.7° | 120.0° |
| CB | CC | HC | HCA | 118.8° | 120.0° |
| CB | CC | SG | HSG | 107.9° | 180.0° |
| HB | CB | CC | SG | 140.0° | 60.0° |
| HB | CB | CC | HC | 100.0° | 180.0° |
| HB | CB | CC | HCA | 21.3° | 60.0° |
| HBA | CB | CC | SG | 18.2° | 60.0° |
| HBA | CB | CC | HC | 138.2° | 60.0° |
| HBA | CB | CC | HCA | 100.5° | 180.0° |
| SG | CC | HC | HCA | 118.7° | 120.0° |
| HC | CC | SG | HSG | 12.1° | 60.0° |
| HCA | CC | SG | HSG | 133.4° | 60.0° |
