A1JPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | FE4 | sing | 2.40Å | 2.40Å | |
| S2A | FE1 | sing | 2.37Å | 2.37Å | |
| S2A | FE2 | sing | 2.30Å | 2.30Å | |
| S2A | FE3 | sing | 2.34Å | 2.34Å | |
| S2B | FE5 | sing | 2.38Å | 2.38Å | |
| S2B | FE6 | sing | 2.26Å | 2.26Å | |
| S2B | FE7 | sing | 2.29Å | 2.29Å | |
| S3A | FE1 | sing | 2.33Å | 2.33Å | |
| S3A | FE3 | sing | 2.35Å | 2.35Å | |
| S3A | FE4 | sing | 2.29Å | 2.29Å | |
| S3B | FE6 | sing | 2.28Å | 2.28Å | |
| S3B | FE7 | sing | 2.30Å | 2.30Å | |
| S3B | FE8 | sing | 2.27Å | 2.27Å | |
| S4A | FE2 | sing | 2.33Å | 2.33Å | |
| S4A | FE3 | sing | 2.29Å | 2.29Å | |
| S4A | FE4 | sing | 2.28Å | 2.28Å | |
| S4B | FE5 | sing | 2.27Å | 2.27Å | |
| S4B | FE7 | sing | 2.31Å | 2.31Å | |
| S4B | FE8 | sing | 2.30Å | 2.30Å | |
| S1 | FE8 | sing | 2.41Å | 2.41Å | |
| S1 | FE1 | sing | 2.42Å | 2.42Å | |
| S1 | FE5 | sing | 2.51Å | 2.51Å | |
| S1 | FE2 | sing | 2.45Å | 2.45Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | FE4 | S3A | 109.2° | 109.2° |
| S1 | FE4 | S4A | 109.0° | 109.0° |
| FE4 | S1 | FE8 | 112.2° | 112.2° |
| FE4 | S1 | FE1 | 65.4° | 65.4° |
| FE4 | S1 | FE5 | 72.5° | 72.5° |
| FE4 | S1 | FE2 | 66.8° | 66.8° |
| FE1 | S2A | FE2 | 66.1° | 66.1° |
| FE1 | S2A | FE3 | 73.6° | 73.6° |
| S2A | FE1 | S3A | 103.0° | 103.0° |
| S2A | FE1 | S1 | 113.0° | 113.0° |
| FE2 | S2A | FE3 | 76.2° | 76.2° |
| S2A | FE2 | S4A | 100.2° | 100.2° |
| S2A | FE2 | S1 | 114.3° | 114.3° |
| S2A | FE3 | S3A | 103.2° | 103.2° |
| S2A | FE3 | S4A | 100.3° | 100.3° |
| FE5 | S2B | FE6 | 86.6° | 86.6° |
| FE5 | S2B | FE7 | 74.0° | 74.0° |
| S2B | FE5 | S4B | 101.4° | 101.4° |
| S2B | FE5 | S1 | 119.4° | 119.4° |
| FE6 | S2B | FE7 | 73.7° | 73.7° |
| S2B | FE6 | S3B | 107.4° | 107.4° |
| S2B | FE7 | S3B | 105.7° | 105.7° |
| S2B | FE7 | S4B | 103.1° | 103.1° |
| FE1 | S3A | FE3 | 74.2° | 74.2° |
| FE1 | S3A | FE4 | 68.5° | 68.5° |
| S3A | FE1 | S1 | 107.3° | 107.3° |
| FE3 | S3A | FE4 | 72.6° | 72.6° |
| S3A | FE3 | S4A | 104.0° | 104.0° |
| S3A | FE4 | S4A | 106.3° | 106.3° |
| FE6 | S3B | FE7 | 73.1° | 73.1° |
| FE6 | S3B | FE8 | 85.7° | 85.7° |
| FE7 | S3B | FE8 | 74.0° | 74.0° |
| S3B | FE7 | S4B | 102.7° | 102.7° |
| S3B | FE8 | S4B | 103.8° | 103.8° |
| S3B | FE8 | S1 | 123.1° | 123.1° |
| FE2 | S4A | FE3 | 76.6° | 76.6° |
| FE2 | S4A | FE4 | 70.8° | 70.8° |
| S4A | FE2 | S1 | 105.3° | 105.3° |
| FE3 | S4A | FE4 | 74.1° | 74.1° |
| FE5 | S4B | FE7 | 75.7° | 75.7° |
| FE5 | S4B | FE8 | 68.9° | 68.9° |
| S4B | FE5 | S1 | 104.8° | 104.8° |
| FE7 | S4B | FE8 | 73.1° | 73.1° |
| S4B | FE8 | S1 | 107.2° | 107.2° |
| FE8 | S1 | FE1 | 133.0° | 133.0° |
| FE8 | S1 | FE5 | 63.5° | 63.5° |
| FE8 | S1 | FE2 | 73.0° | 73.0° |
| FE1 | S1 | FE5 | 137.9° | 137.9° |
| FE1 | S1 | FE2 | 63.1° | 63.1° |
| FE5 | S1 | FE2 | 100.0° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE4 | S1 | FE1 | S2A | 89.6° | 89.6° |
| FE4 | S1 | FE2 | S2A | 88.0° | 88.0° |
| FE4 | S1 | FE5 | S2B | 150.2° | 150.2° |
| FE4 | S1 | FE1 | S3A | 23.2° | 23.2° |
| S1 | FE4 | S3A | FE3 | 103.7° | 103.7° |
| S1 | FE4 | S3A | S4A | 117.4° | 117.4° |
| FE4 | S1 | FE8 | S3B | 146.0° | 146.0° |
| FE4 | S1 | FE2 | S4A | 21.0° | 21.0° |
| S1 | FE4 | S4A | FE3 | 103.6° | 103.6° |
| FE4 | S1 | FE5 | S4B | 97.2° | 97.2° |
| FE4 | S1 | FE8 | S4B | 25.9° | 25.9° |
| FE4 | S1 | FE8 | FE1 | 76.4° | 76.4° |
| FE4 | S1 | FE8 | FE5 | 55.5° | 55.5° |
| FE4 | S1 | FE8 | FE2 | 55.3° | 55.3° |
| FE4 | S1 | FE1 | FE5 | 1.1° | 1.1° |
| FE4 | S1 | FE1 | FE2 | 75.4° | 75.4° |
| FE4 | S1 | FE5 | FE2 | 61.7° | 61.7° |
| FE1 | S2A | FE2 | FE3 | 77.9° | 77.9° |
| S2A | FE1 | S3A | S1 | 119.4° | 119.4° |
| FE1 | S2A | FE3 | S3A | 18.6° | 18.6° |
| S2A | FE1 | S3A | FE4 | 95.7° | 95.7° |
| FE1 | S2A | FE2 | S4A | 97.3° | 97.3° |
| FE1 | S2A | FE3 | S4A | 88.6° | 88.6° |
| S2A | FE1 | S1 | FE8 | 8.5° | 8.5° |
| S2A | FE1 | S1 | FE5 | 88.5° | 88.5° |
| FE1 | S2A | FE2 | S1 | 14.8° | 14.8° |
| FE2 | S2A | FE1 | S3A | 100.6° | 100.6° |
| FE2 | S2A | FE3 | S3A | 87.3° | 87.3° |
| S2A | FE2 | S4A | S1 | 118.9° | 118.9° |
| FE2 | S2A | FE3 | S4A | 19.8° | 19.8° |
| S2A | FE2 | S4A | FE4 | 97.3° | 97.3° |
| S2A | FE2 | S1 | FE8 | 148.0° | 148.0° |
| S2A | FE2 | S1 | FE5 | 153.9° | 153.9° |
| S2A | FE3 | S3A | S4A | 104.3° | 104.3° |
| S2A | FE3 | S3A | FE4 | 90.8° | 90.8° |
| S2A | FE3 | S4A | FE4 | 93.0° | 93.0° |
| FE3 | S2A | FE1 | S1 | 96.7° | 96.7° |
| FE3 | S2A | FE2 | S1 | 92.7° | 92.7° |
| FE5 | S2B | FE6 | FE7 | 74.3° | 74.3° |
| FE5 | S2B | FE6 | S3B | 72.4° | 72.4° |
| FE5 | S2B | FE7 | S3B | 89.3° | 89.3° |
| S2B | FE5 | S4B | S1 | 124.9° | 124.9° |
| FE5 | S2B | FE7 | S4B | 18.1° | 18.1° |
| S2B | FE5 | S4B | FE8 | 95.2° | 95.2° |
| S2B | FE5 | S1 | FE8 | 83.0° | 83.0° |
| S2B | FE5 | S1 | FE1 | 151.2° | 151.2° |
| S2B | FE5 | S1 | FE2 | 148.1° | 148.1° |
| FE6 | S2B | FE7 | S3B | 1.8° | 1.8° |
| S2B | FE6 | S3B | FE8 | 72.7° | 72.7° |
| FE6 | S2B | FE5 | S4B | 92.3° | 92.3° |
| FE6 | S2B | FE7 | S4B | 109.3° | 109.3° |
| FE6 | S2B | FE5 | S1 | 22.1° | 22.1° |
| S2B | FE7 | S3B | S4B | 107.7° | 107.7° |
| S2B | FE7 | S3B | FE8 | 88.5° | 88.5° |
| S2B | FE7 | S4B | FE8 | 90.8° | 90.8° |
| FE7 | S2B | FE5 | S1 | 96.1° | 96.1° |
| FE1 | S3A | FE3 | FE4 | 72.0° | 72.0° |
| FE1 | S3A | FE3 | S4A | 85.5° | 85.5° |
| FE1 | S3A | FE4 | S4A | 93.1° | 93.1° |
| S3A | FE1 | S1 | FE8 | 121.3° | 121.3° |
| S3A | FE1 | S1 | FE5 | 24.3° | 24.3° |
| S3A | FE1 | S1 | FE2 | 98.6° | 98.6° |
| S3A | FE3 | S4A | FE2 | 87.1° | 87.1° |
| FE3 | S3A | FE4 | S4A | 13.7° | 13.7° |
| FE3 | S3A | FE1 | S1 | 100.9° | 100.9° |
| S3A | FE4 | S4A | FE2 | 95.0° | 95.0° |
| S3A | FE4 | S1 | FE8 | 152.5° | 152.5° |
| S3A | FE4 | S1 | FE5 | 156.9° | 156.9° |
| S3A | FE4 | S1 | FE2 | 93.7° | 93.7° |
| FE6 | S3B | FE7 | FE8 | 90.3° | 90.3° |
| FE6 | S3B | FE7 | S4B | 109.5° | 109.5° |
| FE6 | S3B | FE8 | S4B | 93.0° | 93.0° |
| FE6 | S3B | FE8 | S1 | 28.6° | 28.6° |
| S3B | FE7 | S4B | FE5 | 90.9° | 90.9° |
| FE7 | S3B | FE8 | S4B | 19.3° | 19.3° |
| FE7 | S3B | FE8 | S1 | 102.3° | 102.3° |
| S3B | FE8 | S4B | FE5 | 100.2° | 100.2° |
| S3B | FE8 | S4B | S1 | 131.7° | 131.7° |
| S3B | FE8 | S1 | FE1 | 137.6° | 137.6° |
| S3B | FE8 | S1 | FE5 | 90.5° | 90.5° |
| S3B | FE8 | S1 | FE2 | 158.7° | 158.7° |
| FE2 | S4A | FE3 | FE4 | 73.6° | 73.6° |
| S4A | FE2 | S1 | FE8 | 103.1° | 103.1° |
| S4A | FE2 | S1 | FE1 | 94.1° | 94.1° |
| S4A | FE2 | S1 | FE5 | 44.9° | 44.9° |
| FE3 | S4A | FE2 | S1 | 99.1° | 99.1° |
| S4A | FE4 | S1 | FE8 | 36.8° | 36.8° |
| S4A | FE4 | S1 | FE1 | 91.8° | 91.8° |
| S4A | FE4 | S1 | FE5 | 87.5° | 87.5° |
| FE5 | S4B | FE7 | FE8 | 71.9° | 71.9° |
| FE5 | S4B | FE8 | S1 | 31.5° | 31.5° |
| S4B | FE5 | S1 | FE1 | 96.2° | 96.2° |
| S4B | FE5 | S1 | FE2 | 35.5° | 35.5° |
| FE7 | S4B | FE8 | S1 | 112.4° | 112.4° |
| FE7 | S4B | FE5 | S1 | 106.8° | 106.8° |
| S4B | FE8 | S1 | FE1 | 102.4° | 102.4° |
| S4B | FE8 | S1 | FE2 | 81.3° | 81.3° |
| FE8 | S1 | FE1 | FE5 | 97.0° | 97.0° |
| FE8 | S1 | FE1 | FE2 | 22.7° | 22.7° |
| FE8 | S1 | FE5 | FE2 | 65.2° | 65.2° |
| FE1 | S1 | FE5 | FE2 | 60.7° | 60.7° |
