ICG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1A | sing | 2.30Å | 2.27Å | |
| FE1 | S2A | sing | 2.29Å | 2.24Å | |
| FE1 | S4A | sing | 2.30Å | 2.26Å | |
| MO1 | S1B | sing | 2.53Å | 2.34Å | |
| MO1 | S3B | sing | 2.53Å | 2.37Å | |
| MO1 | S4B | sing | 2.50Å | 2.34Å | |
| FE2 | CX | sing | 1.85Å | 2.02Å | |
| FE2 | S1A | sing | 2.34Å | 2.24Å | |
| FE2 | S2A | sing | 2.34Å | 2.24Å | |
| FE2 | SE2B | sing | 2.47Å | 2.35Å | |
| FE3 | CX | sing | 2.01Å | 1.98Å | |
| FE3 | S2A | sing | 2.25Å | 2.24Å | |
| FE3 | S4A | sing | 2.25Å | 2.25Å | |
| FE3 | S5A | sing | 2.25Å | 2.23Å | |
| FE4 | CX | sing | 2.01Å | 1.99Å | |
| FE4 | S1A | sing | 2.25Å | 2.29Å | |
| FE4 | S3A | sing | 2.25Å | 2.24Å | |
| FE4 | S4A | sing | 2.25Å | 2.28Å | |
| FE5 | CX | sing | 2.01Å | 2.01Å | |
| FE5 | S1B | sing | 2.25Å | 2.24Å | |
| FE5 | S3A | sing | 2.25Å | 2.26Å | |
| FE5 | S4B | sing | 2.25Å | 2.23Å | |
| FE6 | CX | sing | 1.85Å | 2.04Å | |
| FE6 | S1B | sing | 2.34Å | 2.20Å | |
| FE6 | S3B | sing | 2.34Å | 2.23Å | |
| FE6 | SE2B | sing | 2.47Å | 2.28Å | |
| FE7 | CX | sing | 2.01Å | 1.98Å | |
| FE7 | S3B | sing | 2.25Å | 2.24Å | |
| FE7 | S4B | sing | 2.25Å | 2.24Å | |
| FE7 | S5A | sing | 2.25Å | 2.20Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1A | FE1 | S2A | 103.0° | 110.5° |
| S1A | FE1 | S4A | 107.4° | 105.8° |
| FE1 | S1A | FE2 | 73.3° | 67.8° |
| FE1 | S1A | FE4 | 70.8° | 68.7° |
| S2A | FE1 | S4A | 104.5° | 105.9° |
| FE1 | S2A | FE2 | 73.9° | 67.9° |
| FE1 | S2A | FE3 | 73.2° | 68.8° |
| FE1 | S4A | FE3 | 72.6° | 68.7° |
| FE1 | S4A | FE4 | 71.1° | 68.8° |
| S1B | MO1 | S3B | 102.1° | 96.7° |
| S1B | MO1 | S4B | 101.8° | 94.4° |
| MO1 | S1B | FE5 | 72.9° | 75.7° |
| MO1 | S1B | FE6 | 71.7° | 76.0° |
| S3B | MO1 | S4B | 102.6° | 94.3° |
| MO1 | S3B | FE6 | 70.6° | 76.0° |
| MO1 | S3B | FE7 | 71.2° | 75.7° |
| MO1 | S4B | FE5 | 73.2° | 76.3° |
| MO1 | S4B | FE7 | 71.8° | 76.3° |
| CX | FE2 | S1A | 101.8° | 104.4° |
| CX | FE2 | S2A | 99.7° | 104.4° |
| CX | FE2 | SE2B | 105.8° | 104.5° |
| FE2 | CX | FE3 | 84.2° | 82.0° |
| FE2 | CX | FE4 | 83.1° | 82.0° |
| FE2 | CX | FE5 | 132.9° | 138.9° |
| FE2 | CX | FE6 | 79.1° | 88.2° |
| FE2 | CX | FE7 | 134.2° | 139.0° |
| S1A | FE2 | S2A | 104.3° | 107.2° |
| S1A | FE2 | SE2B | 122.2° | 117.4° |
| FE2 | S1A | FE4 | 71.9° | 66.9° |
| S2A | FE2 | SE2B | 119.3° | 117.4° |
| FE2 | S2A | FE3 | 73.6° | 66.9° |
| FE2 | SE2B | FE6 | 67.8° | 63.0° |
| CX | FE3 | S2A | 100.6° | 102.6° |
| CX | FE3 | S4A | 101.4° | 104.3° |
| CX | FE3 | S5A | 102.9° | 105.1° |
| FE3 | CX | FE4 | 83.8° | 79.3° |
| FE3 | CX | FE5 | 137.7° | 129.4° |
| FE3 | CX | FE6 | 133.4° | 138.8° |
| FE3 | CX | FE7 | 81.3° | 79.9° |
| S2A | FE3 | S4A | 104.8° | 108.8° |
| S2A | FE3 | S5A | 123.3° | 117.3° |
| S4A | FE3 | S5A | 119.7° | 116.8° |
| FE3 | S4A | FE4 | 71.7° | 69.3° |
| FE3 | S5A | FE7 | 71.4° | 69.8° |
| CX | FE4 | S1A | 101.1° | 102.6° |
| CX | FE4 | S3A | 104.1° | 105.1° |
| CX | FE4 | S4A | 100.5° | 104.2° |
| FE4 | CX | FE5 | 82.1° | 79.8° |
| FE4 | CX | FE6 | 135.6° | 138.8° |
| FE4 | CX | FE7 | 137.4° | 129.4° |
| S1A | FE4 | S3A | 118.9° | 117.2° |
| S1A | FE4 | S4A | 106.4° | 109.0° |
| S3A | FE4 | S4A | 121.9° | 116.8° |
| FE4 | S3A | FE5 | 71.3° | 69.8° |
| CX | FE5 | S1B | 101.2° | 102.3° |
| CX | FE5 | S3A | 102.5° | 105.1° |
| CX | FE5 | S4B | 100.4° | 104.3° |
| FE5 | CX | FE6 | 81.1° | 81.9° |
| FE5 | CX | FE7 | 82.7° | 79.0° |
| S1B | FE5 | S3A | 119.9° | 116.7° |
| S1B | FE5 | S4B | 108.4° | 110.2° |
| FE5 | S1B | FE6 | 72.7° | 67.0° |
| S3A | FE5 | S4B | 120.2° | 116.2° |
| FE5 | S4B | FE7 | 72.3° | 69.1° |
| CX | FE6 | S1B | 101.5° | 104.3° |
| CX | FE6 | S3B | 101.4° | 104.4° |
| CX | FE6 | SE2B | 107.3° | 104.3° |
| FE6 | CX | FE7 | 80.2° | 81.9° |
| S1B | FE6 | S3B | 111.6° | 108.2° |
| S1B | FE6 | SE2B | 117.0° | 117.0° |
| S3B | FE6 | SE2B | 115.5° | 117.0° |
| FE6 | S3B | FE7 | 70.9° | 67.0° |
| CX | FE7 | S3B | 103.2° | 102.3° |
| CX | FE7 | S4B | 100.8° | 104.3° |
| CX | FE7 | S5A | 104.3° | 105.1° |
| S3B | FE7 | S4B | 110.3° | 110.3° |
| S3B | FE7 | S5A | 117.5° | 116.7° |
| S4B | FE7 | S5A | 117.9° | 116.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1A | FE1 | S2A | S4A | 112.1° | 114.1° |
| FE1 | S1A | FE2 | CX | 85.4° | 90.9° |
| FE1 | S1A | FE2 | FE4 | 74.8° | 75.4° |
| S1A | FE1 | S2A | FE2 | 17.8° | 20.3° |
| FE1 | S1A | FE2 | SE2B | 157.3° | 154.1° |
| S1A | FE1 | S2A | FE3 | 95.1° | 93.1° |
| S1A | FE1 | S4A | FE3 | 92.0° | 96.3° |
| FE1 | S1A | FE4 | CX | 88.8° | 88.2° |
| FE1 | S1A | FE4 | S3A | 158.2° | 157.4° |
| S1A | FE1 | S4A | FE4 | 16.0° | 21.0° |
| FE1 | S2A | FE2 | CX | 86.8° | 90.8° |
| FE1 | S2A | FE2 | FE3 | 76.8° | 75.5° |
| FE1 | S2A | FE2 | SE2B | 158.9° | 154.1° |
| FE1 | S2A | FE3 | CX | 87.8° | 88.2° |
| S2A | FE1 | S4A | FE3 | 17.0° | 21.0° |
| FE1 | S2A | FE3 | S5A | 158.9° | 157.3° |
| S2A | FE1 | S1A | FE4 | 94.0° | 93.1° |
| S2A | FE1 | S4A | FE4 | 93.0° | 96.3° |
| S4A | FE1 | S1A | FE2 | 92.1° | 93.8° |
| S4A | FE1 | S2A | FE2 | 94.3° | 93.8° |
| FE1 | S4A | FE3 | CX | 87.3° | 87.1° |
| FE1 | S4A | FE3 | FE4 | 75.3° | 74.4° |
| FE1 | S4A | FE3 | S5A | 160.5° | 157.4° |
| FE1 | S4A | FE4 | CX | 89.2° | 87.0° |
| FE1 | S4A | FE4 | S3A | 156.8° | 157.6° |
| S1B | MO1 | S3B | S4B | 105.2° | 94.9° |
| MO1 | S1B | FE5 | CX | 89.6° | 95.2° |
| MO1 | S1B | FE5 | FE6 | 75.6° | 80.6° |
| MO1 | S1B | FE5 | S3A | 158.8° | 150.7° |
| S1B | MO1 | S4B | FE5 | 14.3° | 12.8° |
| MO1 | S1B | FE6 | CX | 90.9° | 96.3° |
| S1B | MO1 | S3B | FE6 | 14.6° | 12.7° |
| MO1 | S1B | FE6 | SE2B | 152.7° | 149.1° |
| S1B | MO1 | S3B | FE7 | 90.3° | 82.1° |
| S1B | MO1 | S4B | FE7 | 90.7° | 84.3° |
| S3B | MO1 | S1B | FE5 | 91.6° | 82.1° |
| S3B | MO1 | S4B | FE5 | 91.2° | 84.3° |
| MO1 | S3B | FE6 | CX | 91.1° | 96.3° |
| MO1 | S3B | FE6 | FE7 | 76.1° | 80.2° |
| MO1 | S3B | FE6 | SE2B | 153.3° | 149.1° |
| MO1 | S3B | FE7 | CX | 90.8° | 95.2° |
| S3B | MO1 | S4B | FE7 | 14.8° | 12.8° |
| MO1 | S3B | FE7 | S5A | 155.1° | 150.7° |
| MO1 | S4B | FE5 | CX | 90.1° | 93.8° |
| MO1 | S4B | FE5 | S3A | 158.7° | 151.1° |
| MO1 | S4B | FE5 | FE7 | 75.8° | 80.3° |
| S4B | MO1 | S1B | FE6 | 91.2° | 82.2° |
| S4B | MO1 | S3B | FE6 | 90.6° | 82.2° |
| MO1 | S4B | FE7 | CX | 92.2° | 93.8° |
| MO1 | S4B | FE7 | S5A | 155.1° | 151.1° |
| CX | FE2 | S1A | S2A | 103.4° | 110.4° |
| CX | FE2 | S1A | SE2B | 117.3° | 115.0° |
| CX | FE2 | S2A | SE2B | 114.3° | 115.0° |
| FE2 | CX | FE3 | FE4 | 83.6° | 83.3° |
| FE2 | CX | FE3 | FE5 | 154.7° | 150.5° |
| FE2 | CX | FE3 | FE6 | 69.0° | 78.0° |
| FE2 | CX | FE3 | FE7 | 136.4° | 143.0° |
| CX | FE2 | S2A | FE3 | 10.0° | 15.4° |
| FE2 | CX | FE3 | S4A | 96.7° | 96.8° |
| FE2 | CX | FE3 | S5A | 138.9° | 139.7° |
| FE2 | CX | FE4 | FE5 | 135.1° | 143.0° |
| FE2 | CX | FE4 | FE6 | 66.6° | 78.0° |
| FE2 | CX | FE4 | FE7 | 154.8° | 150.5° |
| CX | FE2 | S1A | FE4 | 10.6° | 15.5° |
| FE2 | CX | FE4 | S3A | 135.3° | 139.7° |
| FE2 | CX | FE4 | S4A | 97.8° | 96.9° |
| FE2 | CX | FE5 | FE6 | 66.0° | 77.8° |
| FE2 | CX | FE5 | FE7 | 147.1° | 161.1° |
| FE2 | CX | FE5 | S1B | 51.5° | 60.6° |
| FE2 | CX | FE5 | S3A | 72.9° | 61.8° |
| FE2 | CX | FE5 | S4B | 162.7° | 175.5° |
| FE2 | CX | FE6 | FE7 | 139.0° | 140.1° |
| FE2 | CX | FE6 | S1B | 122.2° | 123.2° |
| FE2 | CX | FE6 | S3B | 122.7° | 123.3° |
| CX | FE2 | SE2B | FE6 | 1.0° | 0.0° |
| FE2 | CX | FE7 | S3B | 47.8° | 60.5° |
| FE2 | CX | FE7 | S4B | 161.8° | 175.5° |
| FE2 | CX | FE7 | S5A | 75.5° | 61.9° |
| S1A | FE2 | S2A | SE2B | 140.7° | 134.6° |
| S1A | FE2 | CX | FE3 | 96.1° | 96.3° |
| S1A | FE2 | S2A | FE3 | 95.0° | 95.0° |
| FE2 | S1A | FE4 | S3A | 123.8° | 128.6° |
| FE2 | S1A | FE4 | S4A | 93.8° | 95.9° |
| S1A | FE2 | CX | FE5 | 60.7° | 48.2° |
| S1A | FE2 | CX | FE6 | 127.5° | 123.8° |
| S1A | FE2 | SE2B | FE6 | 114.3° | 115.0° |
| S1A | FE2 | CX | FE7 | 168.0° | 160.8° |
| FE2 | S2A | FE3 | S4A | 94.7° | 96.0° |
| FE2 | S2A | FE3 | S5A | 123.4° | 128.6° |
| S2A | FE2 | CX | FE4 | 95.3° | 96.2° |
| S2A | FE2 | S1A | FE4 | 92.8° | 94.9° |
| S2A | FE2 | CX | FE5 | 167.7° | 160.6° |
| S2A | FE2 | CX | FE6 | 125.5° | 123.8° |
| S2A | FE2 | SE2B | FE6 | 112.1° | 115.0° |
| S2A | FE2 | CX | FE7 | 61.0° | 48.4° |
| SE2B | FE2 | CX | FE3 | 135.3° | 139.9° |
| SE2B | FE2 | S2A | FE3 | 124.3° | 130.4° |
| SE2B | FE2 | CX | FE4 | 140.3° | 139.9° |
| SE2B | FE2 | S1A | FE4 | 127.9° | 130.5° |
| SE2B | FE2 | CX | FE5 | 67.9° | 75.6° |
| FE2 | SE2B | FE6 | S1B | 112.2° | 114.6° |
| FE2 | SE2B | FE6 | S3B | 113.3° | 114.7° |
| SE2B | FE2 | CX | FE7 | 63.4° | 75.4° |
| CX | FE3 | S2A | S4A | 104.9° | 110.0° |
| CX | FE3 | S2A | S5A | 113.3° | 114.5° |
| CX | FE3 | S4A | S5A | 112.2° | 115.5° |
| FE3 | CX | FE4 | FE5 | 140.0° | 133.6° |
| FE3 | CX | FE4 | FE6 | 151.5° | 161.3° |
| FE3 | CX | FE4 | FE7 | 69.9° | 67.2° |
| FE3 | CX | FE4 | S1A | 96.3° | 100.1° |
| FE3 | CX | FE4 | S3A | 139.9° | 136.9° |
| CX | FE3 | S4A | FE4 | 12.0° | 12.7° |
| FE3 | CX | FE5 | FE6 | 149.5° | 150.1° |
| FE3 | CX | FE5 | FE7 | 68.4° | 66.9° |
| FE3 | CX | FE5 | S1B | 164.0° | 167.4° |
| FE3 | CX | FE5 | S3A | 71.6° | 70.2° |
| FE3 | CX | FE5 | S4B | 52.8° | 52.5° |
| FE3 | CX | FE6 | FE7 | 67.9° | 64.3° |
| FE3 | CX | FE6 | S1B | 166.8° | 161.0° |
| FE3 | CX | FE6 | S3B | 51.6° | 47.5° |
| FE3 | CX | FE6 | SE2B | 69.9° | 75.7° |
| FE3 | CX | FE7 | S3B | 120.8° | 125.7° |
| FE3 | CX | FE7 | S4B | 125.1° | 119.4° |
| CX | FE3 | S5A | FE7 | 2.3° | 3.1° |
| S2A | FE3 | S4A | S5A | 143.5° | 135.6° |
| S2A | FE3 | CX | FE4 | 94.5° | 99.9° |
| S2A | FE3 | S4A | FE4 | 92.3° | 96.2° |
| S2A | FE3 | CX | FE5 | 165.5° | 167.1° |
| S2A | FE3 | CX | FE6 | 58.1° | 61.4° |
| S2A | FE3 | CX | FE7 | 125.6° | 126.4° |
| S2A | FE3 | S5A | FE7 | 109.8° | 116.2° |
| FE3 | S4A | FE4 | S1A | 93.1° | 96.3° |
| FE3 | S4A | FE4 | S3A | 125.9° | 128.1° |
| S4A | FE3 | CX | FE5 | 57.9° | 53.6° |
| S4A | FE3 | CX | FE6 | 165.7° | 174.9° |
| S4A | FE3 | CX | FE7 | 126.8° | 120.1° |
| S4A | FE3 | S5A | FE7 | 113.6° | 111.9° |
| S5A | FE3 | CX | FE4 | 137.5° | 137.0° |
| S5A | FE3 | S4A | FE4 | 124.2° | 128.2° |
| S5A | FE3 | CX | FE5 | 66.5° | 69.8° |
| S5A | FE3 | CX | FE6 | 69.9° | 61.7° |
| FE3 | S5A | FE7 | S3B | 111.1° | 115.6° |
| FE3 | S5A | FE7 | S4B | 113.0° | 111.5° |
| CX | FE4 | S1A | S3A | 113.0° | 114.5° |
| CX | FE4 | S1A | S4A | 104.5° | 110.1° |
| CX | FE4 | S3A | S4A | 112.1° | 114.9° |
| FE4 | CX | FE5 | FE6 | 138.8° | 142.9° |
| FE4 | CX | FE5 | FE7 | 140.1° | 133.8° |
| FE4 | CX | FE5 | S1B | 124.3° | 125.7° |
| CX | FE4 | S3A | FE5 | 0.1° | 3.1° |
| FE4 | CX | FE5 | S4B | 124.5° | 119.4° |
| FE4 | CX | FE6 | FE7 | 153.0° | 144.3° |
| FE4 | CX | FE6 | S1B | 54.1° | 47.6° |
| FE4 | CX | FE6 | S3B | 169.2° | 161.0° |
| FE4 | CX | FE6 | SE2B | 69.2° | 75.7° |
| FE4 | CX | FE7 | S3B | 168.3° | 167.4° |
| FE4 | CX | FE7 | S4B | 54.3° | 52.4° |
| FE4 | CX | FE7 | S5A | 68.4° | 70.2° |
| S1A | FE4 | S3A | S4A | 136.4° | 132.0° |
| S1A | FE4 | CX | FE5 | 123.8° | 126.3° |
| S1A | FE4 | S3A | FE5 | 111.3° | 116.1° |
| S1A | FE4 | CX | FE6 | 55.2° | 61.3° |
| S1A | FE4 | CX | FE7 | 166.2° | 167.2° |
| FE4 | S3A | FE5 | S1B | 110.8° | 115.6° |
| FE4 | S3A | FE5 | S4B | 110.1° | 111.6° |
| S3A | FE4 | CX | FE6 | 68.7° | 61.7° |
| S3A | FE4 | CX | FE7 | 69.9° | 69.8° |
| S4A | FE4 | CX | FE5 | 127.0° | 120.1° |
| S4A | FE4 | S3A | FE5 | 112.2° | 111.8° |
| S4A | FE4 | CX | FE6 | 164.4° | 174.9° |
| S4A | FE4 | CX | FE7 | 57.0° | 53.6° |
| CX | FE5 | S1B | S3A | 111.6° | 114.1° |
| CX | FE5 | S1B | S4B | 105.0° | 110.5° |
| CX | FE5 | S3A | S4B | 110.0° | 114.7° |
| FE5 | CX | FE6 | FE7 | 84.0° | 79.9° |
| CX | FE5 | S1B | FE6 | 14.0° | 14.6° |
| FE5 | CX | FE6 | S3B | 100.3° | 96.7° |
| FE5 | CX | FE6 | SE2B | 138.2° | 140.0° |
| FE5 | CX | FE7 | S3B | 98.5° | 100.5° |
| CX | FE5 | S4B | FE7 | 14.4° | 13.5° |
| FE5 | CX | FE7 | S5A | 138.2° | 137.1° |
| S1B | FE5 | S3A | S4B | 139.1° | 132.8° |
| FE5 | S1B | FE6 | S3B | 93.6° | 94.6° |
| FE5 | S1B | FE6 | SE2B | 130.1° | 130.7° |
| S1B | FE5 | CX | FE7 | 95.7° | 100.5° |
| S1B | FE5 | S4B | FE7 | 91.2° | 95.7° |
| S3A | FE5 | CX | FE6 | 138.9° | 139.7° |
| S3A | FE5 | S1B | FE6 | 125.6° | 128.8° |
| S3A | FE5 | CX | FE7 | 140.0° | 137.1° |
| S3A | FE5 | S4B | FE7 | 125.6° | 128.6° |
| S4B | FE5 | CX | FE6 | 96.7° | 97.6° |
| S4B | FE5 | S1B | FE6 | 91.0° | 95.8° |
| FE5 | S4B | FE7 | S3B | 94.0° | 95.7° |
| FE5 | S4B | FE7 | S5A | 127.2° | 128.6° |
| CX | FE6 | S1B | S3B | 107.4° | 110.7° |
| CX | FE6 | S1B | SE2B | 116.4° | 114.7° |
| CX | FE6 | S3B | SE2B | 115.7° | 114.7° |
| CX | FE6 | S3B | FE7 | 15.0° | 16.1° |
| FE6 | CX | FE7 | S4B | 97.7° | 97.7° |
| FE6 | CX | FE7 | S5A | 139.6° | 139.6° |
| S1B | FE6 | S3B | SE2B | 136.9° | 134.7° |
| S1B | FE6 | CX | FE7 | 98.9° | 96.7° |
| S1B | FE6 | S3B | FE7 | 92.4° | 94.6° |
| FE6 | S3B | FE7 | S4B | 91.4° | 95.9° |
| FE6 | S3B | FE7 | S5A | 129.6° | 128.7° |
| SE2B | FE6 | CX | FE7 | 137.8° | 140.0° |
| SE2B | FE6 | S3B | FE7 | 130.6° | 130.7° |
| CX | FE7 | S3B | S4B | 107.0° | 110.5° |
| CX | FE7 | S3B | S5A | 114.0° | 114.1° |
| CX | FE7 | S4B | S5A | 112.7° | 115.1° |
| S3B | FE7 | S4B | S5A | 138.8° | 135.7° |
