LPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE2 | S1 | sing | 0.00Å | 2.37Å | |
| FE2 | S2A | sing | 0.00Å | 2.25Å | |
| FE2 | S4A | sing | 0.00Å | 2.30Å | |
| FE3 | S2A | sing | 0.00Å | 2.28Å | |
| FE3 | S4A | sing | 0.00Å | 2.30Å | |
| FE3 | S3A | sing | 0.00Å | 2.24Å | |
| FE4 | S1 | sing | 0.00Å | 2.34Å | |
| FE4 | S4A | sing | 0.00Å | 2.28Å | |
| FE4 | S3A | sing | 0.00Å | 2.27Å | |
| S1 | FE8 | sing | 0.00Å | 2.29Å | |
| FE6 | S2B | sing | 0.00Å | 2.31Å | |
| FE6 | S3B | sing | 0.00Å | 2.30Å | |
| FE7 | S2B | sing | 0.00Å | 2.31Å | |
| FE7 | S3B | sing | 0.00Å | 2.31Å | |
| FE7 | S4B | sing | 0.00Å | 2.28Å | |
| FE8 | S3B | sing | 0.00Å | 2.31Å | |
| FE8 | S4B | sing | 0.00Å | 2.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | FE2 | S2A | 115.5° | 90.0° |
| S1 | FE2 | S4A | 105.3° | 90.0° |
| FE2 | S1 | FE4 | 67.8° | 90.0° |
| FE2 | S1 | FE8 | 128.2° | 90.0° |
| S2A | FE2 | S4A | 102.6° | 90.0° |
| FE2 | S2A | FE3 | 75.1° | 90.0° |
| FE2 | S4A | FE3 | 73.8° | 90.0° |
| FE2 | S4A | FE4 | 70.1° | 90.0° |
| S2A | FE3 | S4A | 101.3° | 90.0° |
| S2A | FE3 | S3A | 100.8° | 90.0° |
| S4A | FE3 | S3A | 105.9° | 90.0° |
| FE3 | S4A | FE4 | 72.4° | 90.0° |
| FE3 | S3A | FE4 | 73.8° | 90.0° |
| S1 | FE4 | S4A | 107.0° | 90.0° |
| S1 | FE4 | S3A | 106.8° | 90.0° |
| FE4 | S1 | FE8 | 111.4° | 90.0° |
| S4A | FE4 | S3A | 105.8° | 90.0° |
| S1 | FE8 | S3B | 111.3° | 90.0° |
| S1 | FE8 | S4B | 117.6° | 90.0° |
| S2B | FE6 | S3B | 104.0° | 90.0° |
| FE6 | S2B | FE7 | 74.6° | 90.0° |
| FE6 | S3B | FE7 | 74.8° | 90.0° |
| FE6 | S3B | FE8 | 73.1° | 90.0° |
| S2B | FE7 | S3B | 104.0° | 90.0° |
| S2B | FE7 | S4B | 108.4° | 90.0° |
| S3B | FE7 | S4B | 103.0° | 90.0° |
| FE7 | S3B | FE8 | 72.6° | 90.0° |
| FE7 | S4B | FE8 | 72.8° | 90.0° |
| S3B | FE8 | S4B | 101.8° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | FE2 | S2A | S4A | 114.0° | 90.0° |
| S1 | FE2 | S2A | FE3 | 93.2° | 90.0° |
| S1 | FE2 | S4A | FE3 | 100.5° | 90.0° |
| FE2 | S1 | FE4 | FE8 | 123.9° | 90.0° |
| S1 | FE2 | S4A | FE4 | 23.7° | 90.0° |
| FE2 | S1 | FE4 | S3A | 89.1° | 90.0° |
| FE2 | S1 | FE8 | S3B | 132.5° | 90.0° |
| FE2 | S1 | FE8 | S4B | 110.7° | 90.0° |
| S2A | FE2 | S4A | FE3 | 20.8° | 90.0° |
| FE2 | S2A | FE3 | S3A | 88.2° | 90.0° |
| S2A | FE2 | S1 | FE4 | 88.9° | 90.0° |
| S2A | FE2 | S4A | FE4 | 97.6° | 90.0° |
| S2A | FE2 | S1 | FE8 | 11.5° | 90.0° |
| FE2 | S4A | FE3 | FE4 | 73.7° | 90.0° |
| FE2 | S4A | FE3 | S3A | 84.5° | 90.0° |
| FE2 | S4A | FE4 | S3A | 89.3° | 90.0° |
| S4A | FE2 | S1 | FE8 | 123.9° | 90.0° |
| S2A | FE3 | S4A | S3A | 104.8° | 90.0° |
| S2A | FE3 | S4A | FE4 | 94.0° | 90.0° |
| S2A | FE3 | S3A | FE4 | 94.4° | 90.0° |
| FE3 | S4A | FE4 | S1 | 103.0° | 90.0° |
| S4A | FE3 | S3A | FE4 | 10.8° | 90.0° |
| FE3 | S3A | FE4 | S1 | 103.0° | 90.0° |
| S1 | FE4 | S4A | S3A | 113.6° | 90.0° |
| FE4 | S1 | FE8 | S3B | 149.4° | 90.0° |
| FE4 | S1 | FE8 | S4B | 32.7° | 90.0° |
| S4A | FE4 | S1 | FE8 | 147.7° | 90.0° |
| S3A | FE4 | S1 | FE8 | 34.8° | 90.0° |
| S1 | FE8 | S3B | FE6 | 23.6° | 90.0° |
| S1 | FE8 | S3B | FE7 | 102.5° | 90.0° |
| S1 | FE8 | S4B | FE7 | 98.0° | 90.0° |
| S1 | FE8 | S3B | S4B | 126.0° | 90.0° |
| S2B | FE6 | S3B | FE7 | 12.3° | 90.0° |
| FE6 | S2B | FE7 | S4B | 96.9° | 90.0° |
| S2B | FE6 | S3B | FE8 | 88.3° | 90.0° |
| FE6 | S3B | FE7 | FE8 | 76.7° | 90.0° |
| FE6 | S3B | FE7 | S4B | 100.7° | 90.0° |
| FE6 | S3B | FE8 | S4B | 102.5° | 90.0° |
| S2B | FE7 | S3B | S4B | 113.0° | 90.0° |
| S2B | FE7 | S3B | FE8 | 89.0° | 90.0° |
| S2B | FE7 | S4B | FE8 | 85.9° | 90.0° |
| S3B | FE7 | S4B | FE8 | 23.9° | 90.0° |
