ICS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1A | sing | 2.30Å | 2.31Å | |
| FE1 | S2A | sing | 2.29Å | 2.27Å | |
| FE1 | S4A | sing | 2.30Å | 2.29Å | |
| FE2 | CX | sing | 1.98Å | 2.01Å | |
| FE2 | S1A | sing | 2.25Å | 2.26Å | |
| FE2 | S2A | sing | 2.25Å | 2.25Å | |
| FE2 | S2B | sing | 2.25Å | 2.20Å | |
| FE3 | CX | sing | 1.98Å | 1.99Å | |
| FE3 | S2A | sing | 2.25Å | 2.27Å | |
| FE3 | S4A | sing | 2.25Å | 2.25Å | |
| FE3 | S5A | sing | 2.25Å | 2.23Å | |
| FE4 | CX | sing | 1.98Å | 2.00Å | |
| FE4 | S1A | sing | 2.25Å | 2.29Å | |
| FE4 | S3A | sing | 2.25Å | 2.24Å | |
| FE4 | S4A | sing | 2.25Å | 2.29Å | |
| FE5 | CX | sing | 1.98Å | 2.01Å | |
| FE5 | S1B | sing | 2.25Å | 2.26Å | |
| FE5 | S3A | sing | 2.25Å | 2.26Å | |
| FE5 | S4B | sing | 2.25Å | 2.26Å | |
| FE6 | CX | sing | 1.98Å | 2.01Å | |
| FE6 | S1B | sing | 2.25Å | 2.24Å | |
| FE6 | S2B | sing | 2.25Å | 2.18Å | |
| FE6 | S3B | sing | 2.25Å | 2.22Å | |
| FE7 | CX | sing | 1.98Å | 1.98Å | |
| FE7 | S3B | sing | 2.25Å | 2.25Å | |
| FE7 | S4B | sing | 2.25Å | 2.22Å | |
| FE7 | S5A | sing | 2.25Å | 2.21Å | |
| MO1 | S1B | sing | 2.51Å | 2.36Å | |
| MO1 | S3B | sing | 2.51Å | 2.37Å | |
| MO1 | S4B | sing | 2.52Å | 2.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1A | FE1 | S2A | 104.3° | 106.6° |
| S1A | FE1 | S4A | 106.2° | 106.4° |
| FE1 | S1A | FE2 | 71.5° | 68.8° |
| FE1 | S1A | FE4 | 70.9° | 68.9° |
| S2A | FE1 | S4A | 104.9° | 106.6° |
| FE1 | S2A | FE2 | 72.4° | 69.0° |
| FE1 | S2A | FE3 | 71.9° | 69.0° |
| FE1 | S4A | FE3 | 71.8° | 68.8° |
| FE1 | S4A | FE4 | 71.2° | 68.9° |
| CX | FE2 | S1A | 101.9° | 102.7° |
| CX | FE2 | S2A | 100.7° | 102.7° |
| CX | FE2 | S2B | 103.5° | 103.2° |
| FE2 | CX | FE3 | 83.5° | 81.2° |
| FE2 | CX | FE4 | 82.7° | 81.1° |
| FE2 | CX | FE5 | 133.5° | 135.9° |
| FE2 | CX | FE6 | 79.8° | 82.7° |
| FE2 | CX | FE7 | 135.1° | 135.9° |
| S1A | FE2 | S2A | 106.5° | 109.4° |
| S1A | FE2 | S2B | 122.2° | 118.0° |
| FE2 | S1A | FE4 | 71.4° | 69.6° |
| S2A | FE2 | S2B | 118.3° | 118.1° |
| FE2 | S2A | FE3 | 72.4° | 69.6° |
| FE2 | S2B | FE6 | 72.2° | 70.8° |
| CX | FE3 | S2A | 100.7° | 102.7° |
| CX | FE3 | S4A | 102.4° | 102.7° |
| CX | FE3 | S5A | 103.2° | 103.2° |
| FE3 | CX | FE4 | 82.9° | 81.1° |
| FE3 | CX | FE5 | 136.6° | 135.9° |
| FE3 | CX | FE6 | 134.3° | 135.9° |
| FE3 | CX | FE7 | 81.4° | 82.7° |
| S2A | FE3 | S4A | 106.2° | 109.4° |
| S2A | FE3 | S5A | 121.6° | 118.0° |
| S4A | FE3 | S5A | 119.2° | 118.0° |
| FE3 | S4A | FE4 | 71.3° | 69.6° |
| FE3 | S5A | FE7 | 71.3° | 70.8° |
| CX | FE4 | S1A | 101.4° | 102.7° |
| CX | FE4 | S3A | 104.3° | 103.2° |
| CX | FE4 | S4A | 100.7° | 102.7° |
| FE4 | CX | FE5 | 81.3° | 82.7° |
| FE4 | CX | FE6 | 135.6° | 135.9° |
| FE4 | CX | FE7 | 136.2° | 135.9° |
| S1A | FE4 | S3A | 118.9° | 118.0° |
| S1A | FE4 | S4A | 106.9° | 109.5° |
| S3A | FE4 | S4A | 120.9° | 118.0° |
| FE4 | S3A | FE5 | 70.9° | 70.8° |
| CX | FE5 | S1B | 101.2° | 102.6° |
| CX | FE5 | S3A | 103.4° | 103.2° |
| CX | FE5 | S4B | 99.8° | 102.6° |
| FE5 | CX | FE6 | 81.9° | 81.0° |
| FE5 | CX | FE7 | 82.6° | 81.0° |
| S1B | FE5 | S3A | 120.0° | 117.5° |
| S1B | FE5 | S4B | 108.9° | 110.5° |
| FE5 | S1B | FE6 | 71.6° | 69.5° |
| FE5 | S1B | MO1 | 72.3° | 76.0° |
| S3A | FE5 | S4B | 119.3° | 117.5° |
| FE5 | S4B | FE7 | 72.0° | 69.5° |
| FE5 | S4B | MO1 | 72.4° | 76.0° |
| CX | FE6 | S1B | 102.0° | 102.6° |
| CX | FE6 | S2B | 104.4° | 103.2° |
| CX | FE6 | S3B | 101.8° | 102.6° |
| FE6 | CX | FE7 | 81.2° | 81.0° |
| S1B | FE6 | S2B | 118.5° | 117.5° |
| S1B | FE6 | S3B | 111.4° | 110.5° |
| FE6 | S1B | MO1 | 70.9° | 76.0° |
| S2B | FE6 | S3B | 115.8° | 117.5° |
| FE6 | S3B | FE7 | 70.9° | 69.5° |
| FE6 | S3B | MO1 | 71.0° | 76.0° |
| CX | FE7 | S3B | 101.6° | 102.6° |
| CX | FE7 | S4B | 101.9° | 102.6° |
| CX | FE7 | S5A | 104.1° | 103.2° |
| S3B | FE7 | S4B | 111.1° | 110.6° |
| S3B | FE7 | S5A | 117.6° | 117.5° |
| FE7 | S3B | MO1 | 70.7° | 76.0° |
| S4B | FE7 | S5A | 117.5° | 117.5° |
| FE7 | S4B | MO1 | 71.5° | 76.0° |
| S1B | MO1 | S3B | 102.3° | 94.8° |
| S1B | MO1 | S4B | 102.5° | 94.8° |
| S3B | MO1 | S4B | 102.6° | 94.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1A | FE1 | S2A | S4A | 111.4° | 113.3° |
| FE1 | S1A | FE2 | CX | 87.2° | 88.9° |
| FE1 | S1A | FE2 | FE4 | 75.4° | 74.5° |
| S1A | FE1 | S2A | FE2 | 17.5° | 18.9° |
| FE1 | S1A | FE2 | S2B | 158.3° | 158.4° |
| S1A | FE1 | S2A | FE3 | 94.2° | 94.3° |
| S1A | FE1 | S4A | FE3 | 92.7° | 94.5° |
| FE1 | S1A | FE4 | CX | 88.1° | 88.8° |
| FE1 | S1A | FE4 | S3A | 158.4° | 158.5° |
| S1A | FE1 | S4A | FE4 | 16.9° | 19.0° |
| FE1 | S2A | FE2 | CX | 87.9° | 88.9° |
| FE1 | S2A | FE2 | FE3 | 76.0° | 74.5° |
| FE1 | S2A | FE2 | S2B | 160.3° | 158.4° |
| FE1 | S2A | FE3 | CX | 88.8° | 88.9° |
| S2A | FE1 | S4A | FE3 | 17.3° | 19.0° |
| FE1 | S2A | FE3 | S5A | 158.4° | 158.4° |
| S2A | FE1 | S1A | FE4 | 93.6° | 94.4° |
| S2A | FE1 | S4A | FE4 | 93.2° | 94.4° |
| S4A | FE1 | S1A | FE2 | 93.0° | 94.5° |
| S4A | FE1 | S2A | FE2 | 93.9° | 94.4° |
| FE1 | S4A | FE3 | CX | 87.7° | 88.9° |
| FE1 | S4A | FE3 | FE4 | 75.7° | 74.5° |
| FE1 | S4A | FE3 | S5A | 159.4° | 158.4° |
| FE1 | S4A | FE4 | CX | 88.4° | 88.8° |
| FE1 | S4A | FE4 | S3A | 157.6° | 158.5° |
| CX | FE2 | S1A | S2A | 105.0° | 108.5° |
| CX | FE2 | S1A | S2B | 114.5° | 112.7° |
| CX | FE2 | S2A | S2B | 111.8° | 112.7° |
| FE2 | CX | FE3 | FE4 | 83.4° | 82.3° |
| FE2 | CX | FE3 | FE5 | 152.8° | 152.1° |
| FE2 | CX | FE3 | FE6 | 68.9° | 69.8° |
| FE2 | CX | FE3 | FE7 | 137.6° | 138.8° |
| CX | FE2 | S2A | FE3 | 11.9° | 14.4° |
| FE2 | CX | FE3 | S4A | 96.6° | 98.0° |
| FE2 | CX | FE3 | S5A | 139.1° | 138.8° |
| FE2 | CX | FE4 | FE5 | 136.2° | 138.8° |
| FE2 | CX | FE4 | FE6 | 67.3° | 69.8° |
| FE2 | CX | FE4 | FE7 | 154.1° | 152.1° |
| CX | FE2 | S1A | FE4 | 11.8° | 14.5° |
| FE2 | CX | FE4 | S3A | 136.8° | 138.8° |
| FE2 | CX | FE4 | S4A | 97.2° | 98.0° |
| FE2 | CX | FE5 | FE6 | 67.5° | 69.7° |
| FE2 | CX | FE5 | FE7 | 149.6° | 151.9° |
| FE2 | CX | FE5 | S1B | 53.0° | 53.4° |
| FE2 | CX | FE5 | S3A | 71.9° | 69.2° |
| FE2 | CX | FE5 | S4B | 164.7° | 168.2° |
| FE2 | CX | FE6 | FE7 | 139.2° | 138.9° |
| FE2 | CX | FE6 | S1B | 122.4° | 122.6° |
| CX | FE2 | S2B | FE6 | 1.4° | 0.0° |
| FE2 | CX | FE6 | S3B | 122.4° | 122.6° |
| FE2 | CX | FE7 | S3B | 49.4° | 53.4° |
| FE2 | CX | FE7 | S4B | 164.1° | 168.2° |
| FE2 | CX | FE7 | S5A | 73.3° | 69.2° |
| S1A | FE2 | S2A | S2B | 142.3° | 138.8° |
| S1A | FE2 | CX | FE3 | 96.5° | 98.0° |
| S1A | FE2 | S2A | FE3 | 94.0° | 94.2° |
| FE2 | S1A | FE4 | S3A | 125.4° | 127.1° |
| FE2 | S1A | FE4 | S4A | 93.2° | 94.1° |
| S1A | FE2 | CX | FE5 | 57.8° | 54.1° |
| S1A | FE2 | CX | FE6 | 126.1° | 123.2° |
| S1A | FE2 | S2B | FE6 | 112.2° | 112.4° |
| S1A | FE2 | CX | FE7 | 167.5° | 167.8° |
| FE2 | S2A | FE3 | S4A | 94.4° | 94.2° |
| FE2 | S2A | FE3 | S5A | 124.8° | 127.1° |
| S2A | FE2 | CX | FE4 | 96.7° | 97.9° |
| S2A | FE2 | S1A | FE4 | 93.2° | 94.1° |
| S2A | FE2 | CX | FE5 | 167.4° | 167.7° |
| S2A | FE2 | CX | FE6 | 124.3° | 123.3° |
| S2A | FE2 | S2B | FE6 | 111.6° | 112.4° |
| S2A | FE2 | CX | FE7 | 57.9° | 54.3° |
| S2B | FE2 | CX | FE3 | 135.8° | 138.8° |
| S2B | FE2 | S2A | FE3 | 123.7° | 127.1° |
| S2B | FE2 | CX | FE4 | 140.5° | 138.8° |
| S2B | FE2 | S1A | FE4 | 126.3° | 127.1° |
| S2B | FE2 | CX | FE5 | 69.8° | 69.0° |
| FE2 | S2B | FE6 | S1B | 111.1° | 112.1° |
| FE2 | S2B | FE6 | S3B | 112.5° | 112.1° |
| S2B | FE2 | CX | FE7 | 64.8° | 69.0° |
| CX | FE3 | S2A | S4A | 106.4° | 108.6° |
| CX | FE3 | S2A | S5A | 112.8° | 112.7° |
| CX | FE3 | S4A | S5A | 112.9° | 112.7° |
| FE3 | CX | FE4 | FE5 | 139.4° | 138.8° |
| FE3 | CX | FE4 | FE6 | 151.7° | 152.1° |
| FE3 | CX | FE4 | FE7 | 69.7° | 69.8° |
| FE3 | CX | FE4 | S1A | 97.1° | 98.0° |
| FE3 | CX | FE4 | S3A | 138.8° | 138.8° |
| CX | FE3 | S4A | FE4 | 12.0° | 14.5° |
| FE3 | CX | FE5 | FE6 | 151.3° | 151.9° |
| FE3 | CX | FE5 | FE7 | 69.1° | 69.7° |
| FE3 | CX | FE5 | S1B | 165.8° | 168.2° |
| FE3 | CX | FE5 | S3A | 69.4° | 69.2° |
| FE3 | CX | FE5 | S4B | 54.1° | 53.4° |
| FE3 | CX | FE6 | FE7 | 68.8° | 69.6° |
| FE3 | CX | FE6 | S1B | 167.2° | 168.2° |
| FE3 | CX | FE6 | S2B | 68.9° | 69.2° |
| FE3 | CX | FE6 | S3B | 52.0° | 53.4° |
| FE3 | CX | FE7 | S3B | 121.1° | 122.6° |
| FE3 | CX | FE7 | S4B | 124.1° | 122.6° |
| CX | FE3 | S5A | FE7 | 1.4° | 0.0° |
| S2A | FE3 | S4A | S5A | 141.9° | 138.7° |
| S2A | FE3 | CX | FE4 | 96.3° | 97.9° |
| S2A | FE3 | S4A | FE4 | 93.1° | 94.1° |
| S2A | FE3 | CX | FE5 | 165.7° | 167.7° |
| S2A | FE3 | CX | FE6 | 56.0° | 54.3° |
| S2A | FE3 | CX | FE7 | 124.7° | 123.3° |
| S2A | FE3 | S5A | FE7 | 110.1° | 112.4° |
| FE3 | S4A | FE4 | S1A | 93.7° | 94.2° |
| FE3 | S4A | FE4 | S3A | 125.8° | 127.1° |
| S4A | FE3 | CX | FE5 | 56.3° | 54.2° |
| S4A | FE3 | CX | FE6 | 165.5° | 167.8° |
| S4A | FE3 | CX | FE7 | 125.8° | 123.2° |
| S4A | FE3 | S5A | FE7 | 113.9° | 112.4° |
| S5A | FE3 | CX | FE4 | 137.5° | 138.9° |
| S5A | FE3 | S4A | FE4 | 124.9° | 127.2° |
| S5A | FE3 | CX | FE5 | 68.1° | 69.1° |
| S5A | FE3 | CX | FE6 | 70.2° | 69.0° |
| FE3 | S5A | FE7 | S3B | 110.0° | 112.1° |
| FE3 | S5A | FE7 | S4B | 113.1° | 112.0° |
| CX | FE4 | S1A | S3A | 113.5° | 112.7° |
| CX | FE4 | S1A | S4A | 105.1° | 108.6° |
| CX | FE4 | S3A | S4A | 112.1° | 112.3° |
| FE4 | CX | FE5 | FE6 | 138.8° | 138.9° |
| FE4 | CX | FE5 | FE7 | 139.1° | 138.9° |
| FE4 | CX | FE5 | S1B | 124.3° | 122.6° |
| CX | FE4 | S3A | FE5 | 0.6° | 0.0° |
| FE4 | CX | FE5 | S4B | 124.1° | 122.6° |
| FE4 | CX | FE6 | FE7 | 152.4° | 152.0° |
| FE4 | CX | FE6 | S1B | 54.0° | 53.4° |
| FE4 | CX | FE6 | S2B | 70.0° | 69.2° |
| FE4 | CX | FE6 | S3B | 169.1° | 168.2° |
| FE4 | CX | FE7 | S3B | 168.5° | 168.2° |
| FE4 | CX | FE7 | S4B | 53.8° | 53.4° |
| FE4 | CX | FE7 | S5A | 68.8° | 69.2° |
| S1A | FE4 | S3A | S4A | 135.9° | 135.3° |
| S1A | FE4 | CX | FE5 | 123.5° | 123.2° |
| S1A | FE4 | S3A | FE5 | 111.4° | 112.4° |
| S1A | FE4 | CX | FE6 | 54.6° | 54.1° |
| S1A | FE4 | CX | FE7 | 166.8° | 167.8° |
| FE4 | S3A | FE5 | S1B | 111.1° | 112.1° |
| FE4 | S3A | FE5 | S4B | 110.1° | 112.1° |
| S3A | FE4 | CX | FE6 | 69.5° | 69.1° |
| S3A | FE4 | CX | FE7 | 69.1° | 69.0° |
| S4A | FE4 | CX | FE5 | 126.6° | 123.2° |
| S4A | FE4 | S3A | FE5 | 112.7° | 112.4° |
| S4A | FE4 | CX | FE6 | 164.5° | 167.8° |
| S4A | FE4 | CX | FE7 | 56.9° | 54.1° |
| CX | FE5 | S1B | S3A | 112.8° | 112.4° |
| CX | FE5 | S1B | S4B | 104.6° | 108.9° |
| CX | FE5 | S3A | S4B | 109.6° | 112.1° |
| FE5 | CX | FE6 | FE7 | 83.7° | 82.3° |
| CX | FE5 | S1B | FE6 | 13.6° | 15.0° |
| FE5 | CX | FE6 | S2B | 138.6° | 138.9° |
| FE5 | CX | FE6 | S3B | 100.5° | 98.5° |
| FE5 | CX | FE7 | S3B | 99.3° | 98.5° |
| CX | FE5 | S4B | FE7 | 14.0° | 15.0° |
| FE5 | CX | FE7 | S5A | 138.0° | 138.9° |
| CX | FE5 | S1B | MO1 | 88.8° | 95.0° |
| CX | FE5 | S4B | MO1 | 89.7° | 95.0° |
| S1B | FE5 | S3A | S4B | 138.8° | 135.8° |
| FE5 | S1B | FE6 | MO1 | 77.0° | 80.0° |
| FE5 | S1B | FE6 | S2B | 127.5° | 127.4° |
| FE5 | S1B | FE6 | S3B | 94.4° | 93.9° |
| S1B | FE5 | CX | FE7 | 96.6° | 98.5° |
| S1B | FE5 | S4B | FE7 | 91.6° | 93.8° |
| FE5 | S1B | MO1 | S3B | 91.5° | 83.6° |
| S1B | FE5 | S4B | MO1 | 15.8° | 13.8° |
| S3A | FE5 | CX | FE6 | 139.4° | 138.9° |
| S3A | FE5 | S1B | FE6 | 126.4° | 127.4° |
| S3A | FE5 | CX | FE7 | 138.5° | 138.9° |
| S3A | FE5 | S4B | FE7 | 125.5° | 127.4° |
| S3A | FE5 | S1B | MO1 | 158.4° | 152.5° |
| S3A | FE5 | S4B | MO1 | 158.8° | 152.5° |
| S4B | FE5 | CX | FE6 | 97.2° | 98.5° |
| S4B | FE5 | S1B | FE6 | 91.0° | 93.8° |
| FE5 | S4B | FE7 | S3B | 93.3° | 93.8° |
| FE5 | S4B | FE7 | MO1 | 76.9° | 80.0° |
| FE5 | S4B | FE7 | S5A | 127.2° | 127.4° |
| FE5 | S4B | MO1 | S3B | 91.2° | 83.6° |
| CX | FE6 | S1B | S2B | 113.9° | 112.4° |
| CX | FE6 | S1B | S3B | 108.0° | 108.9° |
| CX | FE6 | S2B | S3B | 111.1° | 112.1° |
| CX | FE6 | S3B | FE7 | 15.3° | 15.0° |
| FE6 | CX | FE7 | S4B | 98.3° | 98.5° |
| FE6 | CX | FE7 | S5A | 139.1° | 138.9° |
| CX | FE6 | S1B | MO1 | 90.6° | 95.0° |
| CX | FE6 | S3B | MO1 | 90.8° | 95.0° |
| S1B | FE6 | S2B | S3B | 136.4° | 135.8° |
| S1B | FE6 | CX | FE7 | 98.4° | 98.5° |
| S1B | FE6 | S3B | FE7 | 92.7° | 93.9° |
| S1B | FE6 | S3B | MO1 | 17.2° | 13.8° |
| FE6 | S1B | MO1 | S4B | 90.7° | 83.6° |
| S2B | FE6 | CX | FE7 | 137.6° | 138.9° |
| S2B | FE6 | S3B | FE7 | 127.9° | 127.4° |
| S2B | FE6 | S1B | MO1 | 155.5° | 152.5° |
| S2B | FE6 | S3B | MO1 | 156.6° | 152.5° |
| FE6 | S3B | FE7 | MO1 | 75.8° | 80.0° |
| FE6 | S3B | FE7 | S4B | 92.2° | 93.8° |
| FE6 | S3B | FE7 | S5A | 128.4° | 127.4° |
| FE6 | S3B | MO1 | S4B | 90.5° | 83.6° |
| CX | FE7 | S3B | S4B | 107.7° | 108.8° |
| CX | FE7 | S3B | S5A | 112.9° | 112.4° |
| CX | FE7 | S4B | S5A | 112.9° | 112.4° |
| CX | FE7 | S3B | MO1 | 91.4° | 95.0° |
| CX | FE7 | S4B | MO1 | 91.2° | 95.0° |
| S3B | FE7 | S4B | S5A | 139.5° | 138.7° |
| FE7 | S3B | MO1 | S1B | 91.3° | 83.6° |
| S3B | FE7 | S4B | MO1 | 16.4° | 13.8° |
| FE7 | S4B | MO1 | S1B | 91.0° | 83.6° |
| S5A | FE7 | S3B | MO1 | 155.8° | 152.6° |
| S5A | FE7 | S4B | MO1 | 155.9° | 152.6° |
| S1B | MO1 | S3B | S4B | 106.0° | 95.2° |
