FSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | FE3 | sing | 2.70Å | 2.70Å | |
| FE1 | S2 | sing | 2.21Å | 2.21Å | |
| FE1 | S3 | sing | 2.29Å | 2.29Å | |
| FE1 | O12 | sing | 1.83Å | 1.83Å | |
| FE2 | O1 | sing | 2.13Å | 2.13Å | |
| FE2 | O24 | sing | 1.83Å | 1.83Å | |
| FE2 | O12 | sing | 1.86Å | 1.86Å | |
| FE3 | FE4 | sing | 2.75Å | 2.75Å | |
| FE3 | S2 | sing | 2.21Å | 2.21Å | |
| FE3 | S3 | sing | 2.27Å | 2.27Å | |
| FE3 | S4 | sing | 2.24Å | 2.24Å | |
| FE4 | S3 | sing | 2.32Å | 2.32Å | |
| FE4 | S4 | sing | 2.21Å | 2.21Å | |
| FE4 | O24 | sing | 1.84Å | 1.84Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE3 | FE1 | S2 | 52.2° | 52.2° |
| FE3 | FE1 | S3 | 53.4° | 53.4° |
| FE3 | FE1 | O12 | 123.5° | 123.5° |
| FE1 | FE3 | FE4 | 75.5° | 75.5° |
| FE1 | FE3 | S2 | 52.4° | 52.4° |
| FE1 | FE3 | S3 | 54.0° | 54.0° |
| FE1 | FE3 | S4 | 111.4° | 111.4° |
| S2 | FE1 | S3 | 104.7° | 104.7° |
| S2 | FE1 | O12 | 112.4° | 112.4° |
| FE1 | S2 | FE3 | 75.4° | 75.4° |
| S3 | FE1 | O12 | 115.3° | 115.3° |
| FE1 | S3 | FE3 | 72.6° | 72.6° |
| FE1 | S3 | FE4 | 92.7° | 92.7° |
| FE1 | O12 | FE2 | 118.3° | 118.3° |
| O1 | FE2 | O24 | 112.8° | 112.8° |
| O1 | FE2 | O12 | 107.8° | 107.8° |
| O24 | FE2 | O12 | 96.6° | 96.6° |
| FE2 | O24 | FE4 | 115.7° | 115.7° |
| FE4 | FE3 | S2 | 113.8° | 113.8° |
| FE4 | FE3 | S3 | 53.9° | 53.9° |
| FE4 | FE3 | S4 | 51.4° | 51.4° |
| FE3 | FE4 | S3 | 52.6° | 52.6° |
| FE3 | FE4 | S4 | 52.4° | 52.4° |
| FE3 | FE4 | O24 | 124.2° | 124.2° |
| S2 | FE3 | S3 | 105.5° | 105.5° |
| S2 | FE3 | S4 | 109.8° | 109.8° |
| S3 | FE3 | S4 | 104.9° | 104.9° |
| FE3 | S3 | FE4 | 73.5° | 73.5° |
| FE3 | S4 | FE4 | 76.2° | 76.2° |
| S3 | FE4 | S4 | 104.5° | 104.5° |
| S3 | FE4 | O24 | 112.7° | 112.7° |
| S4 | FE4 | O24 | 114.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE3 | FE1 | S2 | S3 | 10.1° | 10.1° |
| FE3 | FE1 | S2 | O12 | 115.8° | 115.8° |
| FE3 | FE1 | S3 | O12 | 114.1° | 114.1° |
| FE3 | FE1 | O12 | FE2 | 3.1° | 3.1° |
| FE1 | FE3 | FE4 | S2 | 36.5° | 36.5° |
| FE1 | FE3 | FE4 | S3 | 55.8° | 55.8° |
| FE1 | FE3 | FE4 | S4 | 133.5° | 133.5° |
| FE1 | FE3 | S2 | S4 | 102.2° | 102.2° |
| FE1 | FE3 | S3 | S4 | 105.9° | 105.9° |
| FE1 | FE3 | FE4 | O24 | 38.0° | 38.0° |
| S2 | FE1 | S3 | O12 | 124.1° | 124.1° |
| S2 | FE1 | O12 | FE2 | 55.4° | 55.4° |
| S2 | FE1 | S3 | FE4 | 81.7° | 81.7° |
| S3 | FE1 | O12 | FE2 | 64.5° | 64.5° |
| FE1 | S3 | FE4 | S4 | 78.6° | 78.6° |
| FE1 | S3 | FE4 | O24 | 45.6° | 45.6° |
| FE1 | O12 | FE2 | O1 | 46.6° | 46.6° |
| FE1 | O12 | FE2 | O24 | 69.9° | 69.9° |
| O12 | FE1 | FE3 | FE4 | 42.7° | 42.7° |
| O12 | FE1 | FE3 | S4 | 5.2° | 5.2° |
| O12 | FE1 | S3 | FE4 | 42.4° | 42.4° |
| O1 | FE2 | O24 | O12 | 112.5° | 112.5° |
| O1 | FE2 | O24 | FE4 | 38.1° | 38.1° |
| FE2 | O24 | FE4 | FE3 | 14.0° | 14.0° |
| FE2 | O24 | FE4 | S3 | 73.2° | 73.2° |
| FE2 | O24 | FE4 | S4 | 45.6° | 45.6° |
| O12 | FE2 | O24 | FE4 | 74.4° | 74.4° |
| FE4 | FE3 | S2 | S3 | 56.9° | 56.9° |
| FE4 | FE3 | S2 | S4 | 55.6° | 55.6° |
| FE4 | FE3 | S3 | S4 | 7.5° | 7.5° |
| FE3 | FE4 | S3 | O24 | 116.6° | 116.6° |
| FE3 | FE4 | S4 | O24 | 115.7° | 115.7° |
| S2 | FE3 | S3 | S4 | 115.9° | 115.9° |
| S2 | FE3 | FE4 | O24 | 1.5° | 1.5° |
| S3 | FE4 | S4 | O24 | 123.4° | 123.4° |
