6ML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | FE2 | sing | 1.86Å | 1.86Å | |
| O12 | FE1 | sing | 1.87Å | 1.87Å | |
| O24 | FE2 | sing | 1.86Å | 1.86Å | |
| O24 | FE4 | sing | 1.88Å | 1.88Å | |
| FE2 | S1 | sing | 2.25Å | 2.25Å | |
| FE1 | S3 | sing | 2.24Å | 2.24Å | |
| FE1 | S2 | sing | 2.24Å | 2.24Å | |
| S3 | FE4 | sing | 2.24Å | 2.24Å | |
| S3 | FE3 | sing | 2.25Å | 2.25Å | |
| FE4 | S4 | sing | 2.23Å | 2.23Å | |
| S2 | FE3 | sing | 2.23Å | 2.23Å | |
| FE3 | S4 | sing | 2.22Å | 2.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE2 | O12 | FE1 | 115.1° | 115.1° |
| O12 | FE2 | O24 | 104.6° | 104.6° |
| O12 | FE2 | S1 | 109.5° | 109.5° |
| O12 | FE1 | S3 | 122.4° | 122.4° |
| O12 | FE1 | S2 | 108.8° | 108.8° |
| FE2 | O24 | FE4 | 123.8° | 123.8° |
| O24 | FE2 | S1 | 113.4° | 113.4° |
| O24 | FE4 | S3 | 106.3° | 106.3° |
| O24 | FE4 | S4 | 109.9° | 109.9° |
| S3 | FE1 | S2 | 105.8° | 105.8° |
| FE1 | S3 | FE4 | 96.4° | 96.4° |
| FE1 | S3 | FE3 | 73.2° | 73.2° |
| FE1 | S2 | FE3 | 73.7° | 73.7° |
| FE4 | S3 | FE3 | 71.6° | 71.6° |
| S3 | FE4 | S4 | 108.1° | 108.1° |
| S3 | FE3 | S2 | 105.6° | 105.6° |
| S3 | FE3 | S4 | 107.7° | 107.7° |
| FE4 | S4 | FE3 | 72.4° | 72.4° |
| S2 | FE3 | S4 | 106.8° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | FE2 | O24 | S1 | 119.3° | 119.3° |
| O12 | FE2 | O24 | FE4 | 66.2° | 66.2° |
| FE2 | O12 | FE1 | S3 | 51.1° | 51.1° |
| FE2 | O12 | FE1 | S2 | 72.8° | 72.8° |
| FE1 | O12 | FE2 | O24 | 48.0° | 48.0° |
| FE1 | O12 | FE2 | S1 | 73.9° | 73.9° |
| O12 | FE1 | S3 | S2 | 125.3° | 125.3° |
| O12 | FE1 | S3 | FE4 | 46.8° | 46.8° |
| O12 | FE1 | S3 | FE3 | 115.4° | 115.4° |
| O12 | FE1 | S2 | FE3 | 123.3° | 123.3° |
| FE2 | O24 | FE4 | S3 | 70.5° | 70.5° |
| FE2 | O24 | FE4 | S4 | 46.3° | 46.3° |
| FE4 | O24 | FE2 | S1 | 53.0° | 53.0° |
| O24 | FE4 | S3 | FE1 | 46.9° | 46.9° |
| O24 | FE4 | S3 | S4 | 117.9° | 117.9° |
| O24 | FE4 | S3 | FE3 | 116.8° | 116.8° |
| O24 | FE4 | S4 | FE3 | 114.5° | 114.5° |
| FE1 | S3 | FE4 | FE3 | 69.9° | 69.9° |
| FE1 | S3 | FE4 | S4 | 71.0° | 71.0° |
| S3 | FE1 | S2 | FE3 | 10.0° | 10.0° |
| FE1 | S3 | FE3 | S4 | 104.0° | 104.0° |
| S2 | FE1 | S3 | FE4 | 78.5° | 78.5° |
| FE1 | S2 | FE3 | S4 | 104.6° | 104.6° |
| FE4 | S3 | FE3 | S2 | 112.8° | 112.8° |
| FE4 | S3 | FE3 | S4 | 1.1° | 1.1° |
| S3 | FE3 | S2 | S4 | 114.5° | 114.5° |
| FE4 | S4 | FE3 | S2 | 111.9° | 111.9° |
