MCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | sing | 1.36Å | 71.23Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | CA | sing | 1.50Å | 1.51Å | |
| CA | S2 | sing | 1.80Å | 1.82Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CA | H22 | sing | 1.09Å | 1.12Å | |
| S2 | HS2 | sing | 1.34Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | OXT | HXT | 34.3° | 114.9° |
| OXT | C | O | 34.3° | 123.3° |
| OXT | C | CA | 101.9° | 112.7° |
| O | C | CA | 118.9° | 124.0° |
| C | CA | S2 | 107.6° | 109.4° |
| C | CA | HA | 112.9° | 108.9° |
| C | CA | H22 | 112.9° | 110.2° |
| S2 | CA | HA | 112.9° | 109.9° |
| S2 | CA | H22 | 112.9° | 111.0° |
| CA | S2 | HS2 | 107.6° | 96.5° |
| HA | CA | H22 | 97.6° | 107.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 67.1° | 179.2° |
| OXT | C | CA | S2 | 85.8° | 150.9° |
| OXT | C | CA | HA | 148.9° | 30.7° |
| OXT | C | CA | H22 | 39.5° | 86.9° |
| HXT | OXT | C | O | 180.0° | 0.0° |
| HXT | OXT | C | CA | 55.5° | 179.3° |
| O | C | CA | S2 | 117.8° | 29.9° |
| O | C | CA | HA | 116.9° | 150.0° |
| O | C | CA | H22 | 7.4° | 92.4° |
| C | CA | S2 | HA | 125.3° | 119.6° |
| C | CA | S2 | H22 | 125.2° | 121.8° |
| C | CA | HA | H22 | 118.8° | 119.4° |
| C | CA | S2 | HS2 | 179.9° | 168.9° |
| S2 | CA | HA | H22 | 118.9° | 120.8° |
| HA | CA | S2 | HS2 | 54.8° | 49.3° |
| H22 | CA | S2 | HS2 | 54.7° | 69.3° |
