Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | FE2 | sing | 0.00Å | 2.67Å | |
| FE1 | FE3 | sing | 0.00Å | 2.72Å | |
| FE1 | FE4 | sing | 0.00Å | 2.86Å | |
| FE1 | S1 | sing | 0.00Å | 2.31Å | |
| FE1 | S2 | sing | 0.00Å | 2.28Å | |
| FE1 | S3 | sing | 0.00Å | 2.31Å | |
| FE2 | FE3 | sing | 0.00Å | 2.67Å | |
| FE2 | FE4 | sing | 0.00Å | 2.91Å | |
| FE2 | S1 | sing | 0.00Å | 2.32Å | |
| FE2 | S2 | sing | 0.00Å | 2.31Å | |
| FE2 | S4 | sing | 0.00Å | 2.28Å | |
| FE3 | FE4 | sing | 0.00Å | 2.89Å | |
| FE3 | S2 | sing | 0.00Å | 2.29Å | |
| FE3 | S3 | sing | 0.00Å | 2.34Å | |
| FE3 | S4 | sing | 0.00Å | 2.35Å | |
| FE4 | S1 | sing | 0.00Å | 2.35Å | |
| FE4 | S3 | sing | 0.00Å | 2.39Å | |
| FE4 | S4 | sing | 0.00Å | 2.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE2 | FE1 | FE3 | 59.3° | 90.0° |
| FE2 | FE1 | FE4 | 63.4° | 90.0° |
| FE2 | FE1 | S1 | 54.9° | 90.0° |
| FE2 | FE1 | S2 | 54.9° | 90.0° |
| FE2 | FE1 | S3 | 102.8° | 90.0° |
| FE1 | FE2 | FE3 | 61.2° | 90.0° |
| FE1 | FE2 | FE4 | 61.5° | 90.0° |
| FE1 | FE2 | S1 | 54.7° | 90.0° |
| FE1 | FE2 | S2 | 53.9° | 90.0° |
| FE1 | FE2 | S4 | 102.6° | 90.0° |
| FE3 | FE1 | FE4 | 62.4° | 90.0° |
| FE3 | FE1 | S1 | 101.1° | 90.0° |
| FE3 | FE1 | S2 | 53.6° | 90.0° |
| FE3 | FE1 | S3 | 54.8° | 90.0° |
| FE1 | FE3 | FE2 | 59.5° | 90.0° |
| FE1 | FE3 | FE4 | 61.3° | 90.0° |
| FE1 | FE3 | S2 | 53.3° | 90.0° |
| FE1 | FE3 | S3 | 53.6° | 90.0° |
| FE1 | FE3 | S4 | 99.4° | 90.0° |
| FE4 | FE1 | S1 | 52.6° | 90.0° |
| FE4 | FE1 | S2 | 106.0° | 90.0° |
| FE4 | FE1 | S3 | 53.7° | 90.0° |
| FE1 | FE4 | FE2 | 55.1° | 90.0° |
| FE1 | FE4 | FE3 | 56.4° | 90.0° |
| FE1 | FE4 | S1 | 51.6° | 90.0° |
| FE1 | FE4 | S3 | 51.1° | 90.0° |
| FE1 | FE4 | S4 | 95.5° | 90.0° |
| S1 | FE1 | S2 | 107.7° | 90.0° |
| S1 | FE1 | S3 | 104.6° | 90.0° |
| FE1 | S1 | FE2 | 70.4° | 90.0° |
| FE1 | S1 | FE4 | 75.8° | 90.0° |
| S2 | FE1 | S3 | 105.0° | 90.0° |
| FE1 | S2 | FE2 | 71.2° | 90.0° |
| FE1 | S2 | FE3 | 73.1° | 90.0° |
| FE1 | S3 | FE3 | 71.6° | 90.0° |
| FE1 | S3 | FE4 | 75.2° | 90.0° |
| FE3 | FE2 | FE4 | 62.3° | 90.0° |
| FE3 | FE2 | S1 | 102.4° | 90.0° |
| FE3 | FE2 | S2 | 54.2° | 90.0° |
| FE3 | FE2 | S4 | 56.0° | 90.0° |
| FE2 | FE3 | FE4 | 63.0° | 90.0° |
| FE2 | FE3 | S2 | 54.9° | 90.0° |
| FE2 | FE3 | S3 | 102.0° | 90.0° |
| FE2 | FE3 | S4 | 53.6° | 90.0° |
| FE4 | FE2 | S1 | 51.8° | 90.0° |
| FE4 | FE2 | S2 | 103.8° | 90.0° |
| FE4 | FE2 | S4 | 52.1° | 90.0° |
| FE2 | FE4 | FE3 | 54.7° | 90.0° |
| FE2 | FE4 | S1 | 51.0° | 90.0° |
| FE2 | FE4 | S3 | 94.2° | 90.0° |
| FE2 | FE4 | S4 | 50.0° | 90.0° |
| S1 | FE2 | S2 | 106.5° | 90.0° |
| S1 | FE2 | S4 | 100.9° | 90.0° |
| FE2 | S1 | FE4 | 77.2° | 90.0° |
| S2 | FE2 | S4 | 108.5° | 90.0° |
| FE2 | S2 | FE3 | 71.0° | 90.0° |
| FE2 | S4 | FE3 | 70.3° | 90.0° |
| FE2 | S4 | FE4 | 77.9° | 90.0° |
| FE4 | FE3 | S2 | 104.9° | 90.0° |
| FE4 | FE3 | S3 | 53.0° | 90.0° |
| FE4 | FE3 | S4 | 52.0° | 90.0° |
| FE3 | FE4 | S1 | 95.5° | 90.0° |
| FE3 | FE4 | S3 | 51.5° | 90.0° |
| FE3 | FE4 | S4 | 52.0° | 90.0° |
| S2 | FE3 | S3 | 103.6° | 90.0° |
| S2 | FE3 | S4 | 106.9° | 90.0° |
| S3 | FE3 | S4 | 103.6° | 90.0° |
| FE3 | S3 | FE4 | 75.4° | 90.0° |
| FE3 | S4 | FE4 | 76.0° | 90.0° |
| S1 | FE4 | S3 | 101.1° | 90.0° |
| S1 | FE4 | S4 | 98.1° | 90.0° |
| S3 | FE4 | S4 | 102.2° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE2 | FE1 | FE3 | FE4 | 73.9° | 90.0° |
| FE2 | FE1 | FE3 | S1 | 37.1° | 90.0° |
| FE2 | FE1 | FE3 | S2 | 66.8° | 90.0° |
| FE2 | FE1 | FE3 | S3 | 137.3° | 90.0° |
| FE2 | FE1 | FE4 | S1 | 64.8° | 90.0° |
| FE2 | FE1 | FE4 | S2 | 35.5° | 90.0° |
| FE2 | FE1 | FE4 | S3 | 132.5° | 90.0° |
| FE2 | FE1 | S1 | S2 | 15.7° | 90.0° |
| FE2 | FE1 | S1 | S3 | 95.6° | 90.0° |
| FE2 | FE1 | S2 | S3 | 95.3° | 90.0° |
| FE1 | FE2 | FE3 | S4 | 132.1° | 90.0° |
| FE1 | FE2 | FE4 | S4 | 137.5° | 90.0° |
| FE1 | FE2 | S1 | S4 | 97.8° | 90.0° |
| FE1 | FE2 | S2 | S4 | 92.3° | 90.0° |
| FE3 | FE1 | FE4 | S1 | 132.3° | 90.0° |
| FE3 | FE1 | FE4 | S2 | 32.1° | 90.0° |
| FE3 | FE1 | FE4 | S3 | 65.0° | 90.0° |
| FE3 | FE1 | S1 | S2 | 55.1° | 90.0° |
| FE3 | FE1 | S1 | S3 | 56.2° | 90.0° |
| FE3 | FE1 | S2 | S3 | 20.2° | 90.0° |
| FE1 | FE3 | FE4 | S4 | 131.7° | 90.0° |
| FE1 | FE3 | S2 | S4 | 89.3° | 90.0° |
| FE1 | FE3 | S3 | S4 | 91.8° | 90.0° |
| FE4 | FE1 | S1 | S2 | 97.0° | 90.0° |
| FE4 | FE1 | S1 | S3 | 14.3° | 90.0° |
| FE4 | FE1 | S2 | S3 | 55.9° | 90.0° |
| FE1 | FE4 | S1 | S4 | 90.6° | 90.0° |
| FE1 | FE4 | S3 | S4 | 87.2° | 90.0° |
| S1 | FE1 | S2 | S3 | 111.0° | 90.0° |
| S1 | FE1 | FE3 | S4 | 0.1° | 90.0° |
| S2 | FE1 | FE4 | S4 | 4.2° | 90.0° |
| S3 | FE1 | FE2 | S4 | 4.4° | 90.0° |
| FE3 | FE2 | FE4 | S1 | 136.3° | 90.0° |
| FE3 | FE2 | FE4 | S2 | 35.9° | 90.0° |
| FE3 | FE2 | FE4 | S4 | 67.0° | 90.0° |
| FE3 | FE2 | S1 | S2 | 56.0° | 90.0° |
| FE3 | FE2 | S1 | S4 | 57.3° | 90.0° |
| FE3 | FE2 | S2 | S4 | 14.4° | 90.0° |
| FE2 | FE3 | FE4 | S3 | 132.5° | 90.0° |
| FE2 | FE3 | S2 | S3 | 95.2° | 90.0° |
| FE2 | FE3 | S3 | S4 | 55.1° | 90.0° |
| FE4 | FE2 | S1 | S2 | 94.7° | 90.0° |
| FE4 | FE2 | S1 | S4 | 18.5° | 90.0° |
| FE4 | FE2 | S2 | S4 | 54.2° | 90.0° |
| FE2 | FE4 | S1 | S3 | 86.4° | 90.0° |
| FE2 | FE4 | S3 | S4 | 49.9° | 90.0° |
| S1 | FE2 | S2 | S4 | 107.9° | 90.0° |
| S1 | FE2 | FE3 | S3 | 3.3° | 90.0° |
| S2 | FE2 | FE4 | S3 | 0.5° | 90.0° |
| FE4 | FE3 | S2 | S3 | 54.8° | 90.0° |
| FE4 | FE3 | S2 | S4 | 54.2° | 90.0° |
| FE4 | FE3 | S3 | S4 | 12.9° | 90.0° |
| FE3 | FE4 | S1 | S3 | 51.8° | 90.0° |
| FE3 | FE4 | S1 | S4 | 52.3° | 90.0° |
| S2 | FE3 | S3 | S4 | 111.4° | 90.0° |
| S2 | FE3 | FE4 | S1 | 3.9° | 90.0° |
| S1 | FE4 | S3 | S4 | 101.0° | 90.0° |






