FSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | FE3 | sing | 2.53Å | 2.70Å | |
| FE1 | S2 | sing | 2.32Å | 2.21Å | |
| FE1 | S3 | sing | 2.32Å | 2.29Å | |
| FE1 | O12 | sing | 1.90Å | 1.83Å | |
| FE2 | O1 | sing | 1.73Å | 2.13Å | |
| FE2 | O24 | sing | 1.73Å | 1.83Å | |
| FE2 | O12 | sing | 1.73Å | 1.86Å | |
| FE3 | FE4 | sing | 2.53Å | 2.75Å | |
| FE3 | S2 | sing | 2.28Å | 2.21Å | |
| FE3 | S3 | sing | 2.27Å | 2.27Å | |
| FE3 | S4 | sing | 2.28Å | 2.24Å | |
| FE4 | S3 | sing | 2.33Å | 2.32Å | |
| FE4 | S4 | sing | 2.32Å | 2.21Å | |
| FE4 | O24 | sing | 1.90Å | 1.84Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE3 | FE1 | S2 | 52.2° | 55.9° |
| FE3 | FE1 | S3 | 53.4° | 55.6° |
| FE3 | FE1 | O12 | 123.5° | 117.8° |
| FE1 | FE3 | FE4 | 75.5° | 85.9° |
| FE1 | FE3 | S2 | 52.4° | 57.6° |
| FE1 | FE3 | S3 | 54.0° | 57.7° |
| FE1 | FE3 | S4 | 111.4° | 125.9° |
| S2 | FE1 | S3 | 104.7° | 110.6° |
| S2 | FE1 | O12 | 112.4° | 109.6° |
| FE1 | S2 | FE3 | 75.4° | 66.6° |
| S3 | FE1 | O12 | 115.3° | 109.7° |
| FE1 | S3 | FE3 | 72.6° | 66.7° |
| FE1 | S3 | FE4 | 92.7° | 95.6° |
| FE1 | O12 | FE2 | 118.3° | 120.1° |
| O1 | FE2 | O24 | 112.8° | 109.2° |
| O1 | FE2 | O12 | 107.8° | 109.3° |
| O24 | FE2 | O12 | 96.6° | 109.1° |
| FE2 | O24 | FE4 | 115.7° | 120.3° |
| FE4 | FE3 | S2 | 113.8° | 125.8° |
| FE4 | FE3 | S3 | 53.9° | 57.7° |
| FE4 | FE3 | S4 | 51.4° | 57.6° |
| FE3 | FE4 | S3 | 52.6° | 55.6° |
| FE3 | FE4 | S4 | 52.4° | 55.9° |
| FE3 | FE4 | O24 | 124.2° | 117.7° |
| S2 | FE3 | S3 | 105.5° | 114.3° |
| S2 | FE3 | S4 | 109.8° | 110.7° |
| S3 | FE3 | S4 | 104.9° | 114.3° |
| FE3 | S3 | FE4 | 73.5° | 66.7° |
| FE3 | S4 | FE4 | 76.2° | 66.6° |
| S3 | FE4 | S4 | 104.5° | 110.6° |
| S3 | FE4 | O24 | 112.7° | 109.7° |
| S4 | FE4 | O24 | 114.0° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE3 | FE1 | S2 | S3 | 10.1° | 10.2° |
| FE3 | FE1 | S2 | O12 | 115.8° | 110.9° |
| FE3 | FE1 | S3 | O12 | 114.1° | 110.8° |
| FE3 | FE1 | O12 | FE2 | 3.1° | 1.3° |
| FE1 | FE3 | FE4 | S2 | 36.5° | 44.4° |
| FE1 | FE3 | FE4 | S3 | 55.8° | 53.9° |
| FE1 | FE3 | FE4 | S4 | 133.5° | 137.8° |
| FE1 | FE3 | S2 | S4 | 102.2° | 120.1° |
| FE1 | FE3 | S3 | S4 | 105.9° | 118.4° |
| FE1 | FE3 | FE4 | O24 | 38.0° | 42.0° |
| S2 | FE1 | S3 | O12 | 124.1° | 121.0° |
| S2 | FE1 | O12 | FE2 | 55.4° | 59.7° |
| S2 | FE1 | S3 | FE4 | 81.7° | 72.0° |
| S3 | FE1 | O12 | FE2 | 64.5° | 62.0° |
| FE1 | S3 | FE4 | S4 | 78.6° | 72.1° |
| FE1 | S3 | FE4 | O24 | 45.6° | 48.9° |
| FE1 | O12 | FE2 | O1 | 46.6° | 58.5° |
| FE1 | O12 | FE2 | O24 | 69.9° | 60.8° |
| O12 | FE1 | FE3 | FE4 | 42.7° | 41.9° |
| O12 | FE1 | FE3 | S4 | 5.2° | 2.5° |
| O12 | FE1 | S3 | FE4 | 42.4° | 49.1° |
| O1 | FE2 | O24 | O12 | 112.5° | 119.4° |
| O1 | FE2 | O24 | FE4 | 38.1° | 58.7° |
| FE2 | O24 | FE4 | FE3 | 14.0° | 1.0° |
| FE2 | O24 | FE4 | S3 | 73.2° | 61.7° |
| FE2 | O24 | FE4 | S4 | 45.6° | 59.9° |
| O12 | FE2 | O24 | FE4 | 74.4° | 60.7° |
| FE4 | FE3 | S2 | S3 | 56.9° | 66.6° |
| FE4 | FE3 | S2 | S4 | 55.6° | 64.3° |
| FE4 | FE3 | S3 | S4 | 7.5° | 10.9° |
| FE3 | FE4 | S3 | O24 | 116.6° | 110.6° |
| FE3 | FE4 | S4 | O24 | 115.7° | 110.8° |
| S2 | FE3 | S3 | S4 | 115.9° | 129.1° |
| S2 | FE3 | FE4 | O24 | 1.5° | 2.5° |
| S3 | FE4 | S4 | O24 | 123.4° | 121.1° |
