MSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1 | sing | 2.19Å | 2.26Å | |
| S1 | FE4 | sing | 2.24Å | 2.27Å | |
| S1 | FE2 | sing | 2.24Å | 2.33Å | |
| S3 | FE4 | sing | 2.24Å | 2.23Å | |
| S3 | FE3 | sing | 2.24Å | 2.23Å | |
| S5 | FE2 | sing | 2.24Å | 2.11Å | |
| S5 | FE3 | sing | 2.24Å | 2.35Å | |
| FE4 | S4 | sing | 2.18Å | 2.15Å | |
| FE2 | S4 | sing | 2.18Å | 2.18Å | |
| FE3 | S4 | sing | 2.18Å | 2.18Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE1 | S1 | FE4 | 102.4° | 103.0° |
| FE1 | S1 | FE2 | 122.2° | 103.0° |
| FE4 | S1 | FE2 | 72.8° | 82.0° |
| S1 | FE4 | S3 | 101.1° | 153.4° |
| S1 | FE4 | S4 | 104.3° | 76.8° |
| S1 | FE2 | S5 | 91.7° | 153.4° |
| S1 | FE2 | S4 | 101.4° | 76.8° |
| FE4 | S3 | FE3 | 75.0° | 82.0° |
| S3 | FE4 | S4 | 103.3° | 76.8° |
| S3 | FE3 | S5 | 89.8° | 153.4° |
| S3 | FE3 | S4 | 102.4° | 76.8° |
| FE2 | S5 | FE3 | 75.7° | 82.0° |
| S5 | FE2 | S4 | 107.2° | 76.8° |
| S5 | FE3 | S4 | 99.3° | 76.8° |
| FE4 | S4 | FE2 | 78.0° | 84.6° |
| FE4 | S4 | FE3 | 77.5° | 84.6° |
| FE2 | S4 | FE3 | 77.8° | 84.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE1 | S1 | FE4 | FE2 | 120.2° | 101.5° |
| FE1 | S1 | FE4 | S3 | 27.5° | 138.8° |
| FE1 | S1 | FE2 | S5 | 0.1° | 138.8° |
| FE1 | S1 | FE4 | S4 | 134.5° | 146.2° |
| FE1 | S1 | FE2 | S4 | 108.0° | 146.2° |
| S1 | FE4 | S3 | S4 | 107.8° | 7.4° |
| S1 | FE4 | S3 | FE3 | 97.4° | 37.2° |
| FE4 | S1 | FE2 | S5 | 94.0° | 37.2° |
| FE4 | S1 | FE2 | S4 | 13.9° | 44.6° |
| S1 | FE4 | S4 | FE3 | 94.9° | 130.8° |
| FE2 | S1 | FE4 | S3 | 92.7° | 37.2° |
| S1 | FE2 | S5 | S4 | 102.5° | 7.4° |
| S1 | FE2 | S5 | FE3 | 101.1° | 37.2° |
| S1 | FE2 | S4 | FE3 | 94.0° | 130.8° |
| FE4 | S3 | FE3 | S5 | 89.3° | 37.2° |
| S3 | FE4 | S4 | FE2 | 90.5° | 130.8° |
| FE4 | S3 | FE3 | S4 | 10.2° | 44.6° |
| S3 | FE3 | S5 | FE2 | 101.3° | 37.2° |
| S3 | FE3 | S5 | S4 | 102.6° | 7.4° |
| S3 | FE3 | S4 | FE2 | 90.6° | 130.8° |
| S5 | FE2 | S4 | FE4 | 81.0° | 130.8° |
| FE2 | S5 | FE3 | S4 | 1.3° | 44.6° |
| S5 | FE3 | S4 | FE4 | 81.4° | 130.8° |
| FE4 | S4 | FE2 | FE3 | 79.6° | 85.0° |
