LPJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE2 | S1 | sing | 2.28Å | 2.37Å | |
| FE2 | S2A | sing | 2.27Å | 2.25Å | |
| FE2 | S4A | sing | 2.28Å | 2.30Å | |
| FE3 | S2A | sing | 2.28Å | 2.28Å | |
| FE3 | S4A | sing | 2.28Å | 2.30Å | |
| FE3 | S3A | sing | 2.27Å | 2.24Å | |
| FE4 | S1 | sing | 2.28Å | 2.34Å | |
| FE4 | S4A | sing | 2.28Å | 2.28Å | |
| FE4 | S3A | sing | 2.27Å | 2.27Å | |
| S1 | FE8 | sing | 2.28Å | 2.29Å | |
| FE6 | S2B | sing | 2.27Å | 2.31Å | |
| FE6 | S3B | sing | 2.28Å | 2.30Å | |
| FE7 | S2B | sing | 2.28Å | 2.31Å | |
| FE7 | S3B | sing | 2.27Å | 2.31Å | |
| FE7 | S4B | sing | 2.28Å | 2.28Å | |
| FE8 | S3B | sing | 2.27Å | 2.31Å | |
| FE8 | S4B | sing | 2.28Å | 2.32Å | |
| S1 | FE6 | sing | 2.28Å | 2.62Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | FE2 | S2A | 115.5° | 108.5° |
| S1 | FE2 | S4A | 105.3° | 106.6° |
| FE2 | S1 | FE4 | 67.8° | 70.0° |
| FE2 | S1 | FE8 | 128.2° | 128.8° |
| FE2 | S1 | FE6 | 152.7° | 145.7° |
| S2A | FE2 | S4A | 102.6° | 106.7° |
| FE2 | S2A | FE3 | 75.1° | 70.1° |
| FE2 | S4A | FE3 | 73.8° | 69.9° |
| FE2 | S4A | FE4 | 70.1° | 69.9° |
| S2A | FE3 | S4A | 101.3° | 106.4° |
| S2A | FE3 | S3A | 100.8° | 108.4° |
| S4A | FE3 | S3A | 105.9° | 106.5° |
| FE3 | S4A | FE4 | 72.4° | 69.9° |
| FE3 | S3A | FE4 | 73.8° | 70.3° |
| S1 | FE4 | S4A | 107.0° | 106.5° |
| S1 | FE4 | S3A | 106.8° | 108.5° |
| FE4 | S1 | FE8 | 111.4° | 118.3° |
| FE4 | S1 | FE6 | 132.1° | 131.4° |
| S4A | FE4 | S3A | 105.8° | 106.5° |
| S1 | FE8 | S3B | 111.3° | 106.7° |
| S1 | FE8 | S4B | 117.6° | 108.5° |
| FE8 | S1 | FE6 | 67.6° | 69.9° |
| S2B | FE6 | S3B | 104.0° | 106.5° |
| FE6 | S2B | FE7 | 74.6° | 70.1° |
| S2B | FE6 | S1 | 104.1° | 108.5° |
| FE6 | S3B | FE7 | 74.8° | 70.1° |
| FE6 | S3B | FE8 | 73.1° | 70.1° |
| S3B | FE6 | S1 | 100.5° | 106.4° |
| S2B | FE7 | S3B | 104.0° | 106.5° |
| S2B | FE7 | S4B | 108.4° | 108.4° |
| S3B | FE7 | S4B | 103.0° | 106.5° |
| FE7 | S3B | FE8 | 72.6° | 70.2° |
| FE7 | S4B | FE8 | 72.8° | 69.9° |
| S3B | FE8 | S4B | 101.8° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | FE2 | S2A | S4A | 114.0° | 114.5° |
| S1 | FE2 | S2A | FE3 | 93.2° | 94.2° |
| S1 | FE2 | S4A | FE3 | 100.5° | 95.5° |
| FE2 | S1 | FE4 | FE8 | 123.9° | 124.2° |
| FE2 | S1 | FE4 | FE6 | 157.6° | 148.4° |
| S1 | FE2 | S4A | FE4 | 23.7° | 20.3° |
| FE2 | S1 | FE4 | S3A | 89.1° | 94.0° |
| FE2 | S1 | FE8 | FE6 | 153.9° | 146.7° |
| FE2 | S1 | FE6 | S2B | 141.6° | 135.3° |
| FE2 | S1 | FE6 | S3B | 110.9° | 110.4° |
| FE2 | S1 | FE8 | S3B | 132.5° | 126.5° |
| FE2 | S1 | FE8 | S4B | 110.7° | 119.2° |
| S2A | FE2 | S4A | FE3 | 20.8° | 20.3° |
| FE2 | S2A | FE3 | S3A | 88.2° | 94.0° |
| S2A | FE2 | S1 | FE4 | 88.9° | 94.2° |
| S2A | FE2 | S4A | FE4 | 97.6° | 95.4° |
| S2A | FE2 | S1 | FE8 | 11.5° | 16.6° |
| S2A | FE2 | S1 | FE6 | 129.1° | 130.1° |
| FE2 | S4A | FE3 | FE4 | 73.7° | 75.2° |
| FE2 | S4A | FE3 | S3A | 84.5° | 95.3° |
| FE2 | S4A | FE4 | S3A | 89.3° | 95.3° |
| S4A | FE2 | S1 | FE8 | 123.9° | 131.1° |
| S4A | FE2 | S1 | FE6 | 118.5° | 115.4° |
| S2A | FE3 | S4A | S3A | 104.8° | 115.5° |
| S2A | FE3 | S4A | FE4 | 94.0° | 95.4° |
| S2A | FE3 | S3A | FE4 | 94.4° | 93.9° |
| FE3 | S4A | FE4 | S1 | 103.0° | 95.5° |
| S4A | FE3 | S3A | FE4 | 10.8° | 20.2° |
| FE3 | S3A | FE4 | S1 | 103.0° | 94.2° |
| S1 | FE4 | S4A | S3A | 113.6° | 115.6° |
| FE4 | S1 | FE8 | FE6 | 128.1° | 127.1° |
| FE4 | S1 | FE6 | S2B | 11.7° | 16.3° |
| FE4 | S1 | FE6 | S3B | 119.3° | 130.6° |
| FE4 | S1 | FE8 | S3B | 149.4° | 147.3° |
| FE4 | S1 | FE8 | S4B | 32.7° | 32.9° |
| S4A | FE4 | S1 | FE8 | 147.7° | 144.5° |
| S4A | FE4 | S1 | FE6 | 133.7° | 128.1° |
| S3A | FE4 | S1 | FE8 | 34.8° | 30.2° |
| S3A | FE4 | S1 | FE6 | 113.3° | 117.7° |
| FE8 | S1 | FE6 | S2B | 87.3° | 94.2° |
| FE8 | S1 | FE6 | S3B | 20.2° | 20.0° |
| S1 | FE8 | S3B | FE7 | 102.5° | 95.4° |
| S1 | FE8 | S4B | FE7 | 98.0° | 94.3° |
| S1 | FE8 | S3B | S4B | 126.0° | 115.7° |
| S2B | FE6 | S3B | S1 | 107.6° | 115.6° |
| S2B | FE6 | S3B | FE7 | 12.3° | 20.1° |
| FE6 | S2B | FE7 | S4B | 96.9° | 94.1° |
| S2B | FE6 | S3B | FE8 | 88.3° | 95.5° |
| FE6 | S3B | FE7 | FE8 | 76.7° | 75.3° |
| FE6 | S3B | FE7 | S4B | 100.7° | 95.6° |
| FE6 | S3B | FE8 | S4B | 102.5° | 95.5° |
| S2B | FE7 | S3B | S4B | 113.0° | 115.5° |
| S2B | FE7 | S3B | FE8 | 89.0° | 95.2° |
| S2B | FE7 | S4B | FE8 | 85.9° | 94.0° |
| FE7 | S2B | FE6 | S1 | 92.6° | 94.2° |
| S3B | FE7 | S4B | FE8 | 23.9° | 20.2° |
| FE7 | S3B | FE6 | S1 | 95.3° | 95.5° |
| S4B | FE8 | S1 | FE6 | 95.5° | 94.2° |






