ICE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1A | sing | 2.29Å | 2.31Å | |
| FE1 | S2A | sing | 2.28Å | 2.27Å | |
| FE1 | S4A | sing | 2.29Å | 2.29Å | |
| FE2 | CX | sing | 2.07Å | 2.01Å | |
| FE2 | S1A | sing | 2.25Å | 2.26Å | |
| FE2 | S2A | sing | 2.25Å | 2.25Å | |
| FE3 | CX | sing | 2.07Å | 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 | 2.07Å | 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 | 2.07Å | 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 | 2.07Å | 2.01Å | |
| FE6 | S1B | sing | 2.25Å | 2.24Å | |
| FE6 | S3B | sing | 2.25Å | 2.22Å | |
| FE7 | CX | sing | 2.07Å | 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 | 2.49Å | 2.36Å | |
| MO1 | S3B | sing | 2.49Å | 2.37Å | |
| MO1 | S4B | sing | 2.50Å | 2.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1A | FE1 | S2A | 104.3° | 105.6° |
| S1A | FE1 | S4A | 106.2° | 105.8° |
| FE1 | S1A | FE2 | 71.5° | 70.2° |
| FE1 | S1A | FE4 | 70.9° | 69.7° |
| S2A | FE1 | S4A | 104.9° | 106.0° |
| FE1 | S2A | FE2 | 72.4° | 70.3° |
| FE1 | S2A | FE3 | 71.9° | 69.7° |
| FE1 | S4A | FE3 | 71.8° | 69.5° |
| FE1 | S4A | FE4 | 71.2° | 69.6° |
| CX | FE2 | S1A | 101.9° | 105.3° |
| CX | FE2 | S2A | 100.7° | 105.3° |
| FE2 | CX | FE3 | 83.5° | 75.4° |
| FE2 | CX | FE4 | 82.7° | 75.3° |
| FE2 | CX | FE5 | 133.5° | 141.7° |
| FE2 | CX | FE6 | 79.8° | 118.2° |
| FE2 | CX | FE7 | 135.1° | 141.7° |
| S1A | FE2 | S2A | 106.5° | 107.6° |
| FE2 | S1A | FE4 | 71.4° | 68.4° |
| FE2 | S2A | FE3 | 72.4° | 68.4° |
| CX | FE3 | S2A | 100.7° | 105.7° |
| CX | FE3 | S4A | 102.4° | 106.1° |
| CX | FE3 | S5A | 103.2° | 107.4° |
| FE3 | CX | FE4 | 82.9° | 74.7° |
| FE3 | CX | FE5 | 136.6° | 117.7° |
| FE3 | CX | FE6 | 134.3° | 141.6° |
| FE3 | CX | FE7 | 81.4° | 74.4° |
| S2A | FE3 | S4A | 106.2° | 108.2° |
| S2A | FE3 | S5A | 121.6° | 115.3° |
| S4A | FE3 | S5A | 119.2° | 113.5° |
| FE3 | S4A | FE4 | 71.3° | 67.7° |
| FE3 | S5A | FE7 | 71.3° | 67.4° |
| CX | FE4 | S1A | 101.4° | 105.7° |
| CX | FE4 | S3A | 104.3° | 107.3° |
| CX | FE4 | S4A | 100.7° | 106.1° |
| FE4 | CX | FE5 | 81.3° | 74.4° |
| FE4 | CX | FE6 | 135.6° | 141.6° |
| FE4 | CX | FE7 | 136.2° | 117.7° |
| S1A | FE4 | S3A | 118.9° | 115.3° |
| S1A | FE4 | S4A | 106.9° | 108.4° |
| S3A | FE4 | S4A | 120.9° | 113.4° |
| FE4 | S3A | FE5 | 70.9° | 67.4° |
| CX | FE5 | S1B | 101.2° | 105.7° |
| CX | FE5 | S3A | 103.4° | 107.4° |
| CX | FE5 | S4B | 99.8° | 106.2° |
| FE5 | CX | FE6 | 81.9° | 75.3° |
| FE5 | CX | FE7 | 82.6° | 74.4° |
| S1B | FE5 | S3A | 120.0° | 115.3° |
| S1B | FE5 | S4B | 108.9° | 108.2° |
| FE5 | S1B | FE6 | 71.6° | 68.4° |
| FE5 | S1B | MO1 | 72.3° | 77.6° |
| S3A | FE5 | S4B | 119.3° | 113.4° |
| FE5 | S4B | FE7 | 72.0° | 67.5° |
| FE5 | S4B | MO1 | 72.4° | 77.4° |
| CX | FE6 | S1B | 102.0° | 105.4° |
| CX | FE6 | S3B | 101.8° | 105.4° |
| FE6 | CX | FE7 | 81.2° | 75.3° |
| S1B | FE6 | S3B | 111.4° | 107.0° |
| FE6 | S1B | MO1 | 70.9° | 78.5° |
| FE6 | S3B | FE7 | 70.9° | 68.4° |
| FE6 | S3B | MO1 | 71.0° | 78.5° |
| CX | FE7 | S3B | 101.6° | 105.7° |
| CX | FE7 | S4B | 101.9° | 106.2° |
| CX | FE7 | S5A | 104.1° | 107.4° |
| S3B | FE7 | S4B | 111.1° | 108.2° |
| S3B | FE7 | S5A | 117.6° | 115.3° |
| FE7 | S3B | MO1 | 70.7° | 77.6° |
| S4B | FE7 | S5A | 117.5° | 113.3° |
| FE7 | S4B | MO1 | 71.5° | 77.4° |
| S1B | MO1 | S3B | 102.3° | 93.2° |
| S1B | MO1 | S4B | 102.5° | 93.9° |
| S3B | MO1 | S4B | 102.6° | 93.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1A | FE1 | S2A | S4A | 111.4° | 112.0° |
| FE1 | S1A | FE2 | CX | 87.2° | 92.4° |
| FE1 | S1A | FE2 | FE4 | 75.4° | 75.3° |
| S1A | FE1 | S2A | FE2 | 17.5° | 19.1° |
| S1A | FE1 | S2A | FE3 | 94.2° | 92.6° |
| S1A | FE1 | S4A | FE3 | 92.7° | 92.4° |
| FE1 | S1A | FE4 | CX | 88.1° | 93.2° |
| FE1 | S1A | FE4 | S3A | 158.4° | 148.4° |
| S1A | FE1 | S4A | FE4 | 16.9° | 19.4° |
| FE1 | S2A | FE2 | CX | 87.9° | 92.4° |
| FE1 | S2A | FE2 | FE3 | 76.0° | 75.3° |
| FE1 | S2A | FE3 | CX | 88.8° | 93.3° |
| S2A | FE1 | S4A | FE3 | 17.3° | 19.4° |
| FE1 | S2A | FE3 | S5A | 158.4° | 148.3° |
| S2A | FE1 | S1A | FE4 | 93.6° | 92.7° |
| S2A | FE1 | S4A | FE4 | 93.2° | 92.4° |
| S4A | FE1 | S1A | FE2 | 93.0° | 93.0° |
| S4A | FE1 | S2A | FE2 | 93.9° | 92.9° |
| FE1 | S4A | FE3 | CX | 87.7° | 93.1° |
| FE1 | S4A | FE3 | FE4 | 75.7° | 75.6° |
| FE1 | S4A | FE3 | S5A | 159.4° | 149.2° |
| FE1 | S4A | FE4 | CX | 88.4° | 93.0° |
| FE1 | S4A | FE4 | S3A | 157.6° | 149.4° |
| CX | FE2 | S1A | S2A | 105.0° | 112.0° |
| FE2 | CX | FE3 | FE4 | 83.4° | 78.5° |
| FE2 | CX | FE3 | FE5 | 152.8° | 141.2° |
| FE2 | CX | FE3 | FE6 | 68.9° | 117.2° |
| FE2 | CX | FE3 | FE7 | 137.6° | 156.3° |
| CX | FE2 | S2A | FE3 | 11.9° | 17.1° |
| FE2 | CX | FE3 | S4A | 96.6° | 96.8° |
| FE2 | CX | FE3 | S5A | 139.1° | 141.5° |
| FE2 | CX | FE4 | FE5 | 136.2° | 156.3° |
| FE2 | CX | FE4 | FE6 | 67.3° | 117.2° |
| FE2 | CX | FE4 | FE7 | 154.1° | 141.2° |
| CX | FE2 | S1A | FE4 | 11.8° | 17.2° |
| FE2 | CX | FE4 | S3A | 136.8° | 141.6° |
| FE2 | CX | FE4 | S4A | 97.2° | 96.8° |
| FE2 | CX | FE5 | FE6 | 67.5° | 117.2° |
| FE2 | CX | FE5 | FE7 | 149.6° | 164.3° |
| FE2 | CX | FE5 | S1B | 53.0° | 99.4° |
| FE2 | CX | FE5 | S3A | 71.9° | 24.2° |
| FE2 | CX | FE5 | S4B | 164.7° | 145.8° |
| FE2 | CX | FE6 | FE7 | 139.2° | 141.3° |
| FE2 | CX | FE6 | S1B | 122.4° | 123.5° |
| FE2 | CX | FE6 | S3B | 122.4° | 123.5° |
| FE2 | CX | FE7 | S3B | 49.4° | 99.4° |
| FE2 | CX | FE7 | S4B | 164.1° | 145.8° |
| FE2 | CX | FE7 | S5A | 73.3° | 24.2° |
| S1A | FE2 | CX | FE3 | 96.5° | 95.7° |
| S1A | FE2 | S2A | FE3 | 94.0° | 94.9° |
| FE2 | S1A | FE4 | S3A | 125.4° | 135.6° |
| FE2 | S1A | FE4 | S4A | 93.2° | 96.0° |
| S1A | FE2 | CX | FE5 | 57.8° | 20.7° |
| S1A | FE2 | CX | FE6 | 126.1° | 123.1° |
| S1A | FE2 | CX | FE7 | 167.5° | 134.4° |
| FE2 | S2A | FE3 | S4A | 94.4° | 96.1° |
| FE2 | S2A | FE3 | S5A | 124.8° | 135.6° |
| S2A | FE2 | CX | FE4 | 96.7° | 95.6° |
| S2A | FE2 | S1A | FE4 | 93.2° | 94.8° |
| S2A | FE2 | CX | FE5 | 167.4° | 134.3° |
| S2A | FE2 | CX | FE6 | 124.3° | 123.3° |
| S2A | FE2 | CX | FE7 | 57.9° | 20.8° |
| CX | FE3 | S2A | S4A | 106.4° | 113.3° |
| CX | FE3 | S2A | S5A | 112.8° | 118.4° |
| CX | FE3 | S4A | S5A | 112.9° | 117.7° |
| FE3 | CX | FE4 | FE5 | 139.4° | 125.2° |
| FE3 | CX | FE4 | FE6 | 151.7° | 164.3° |
| FE3 | CX | FE4 | FE7 | 69.7° | 62.7° |
| FE3 | CX | FE4 | S1A | 97.1° | 96.6° |
| FE3 | CX | FE4 | S3A | 138.8° | 139.9° |
| CX | FE3 | S4A | FE4 | 12.0° | 17.5° |
| FE3 | CX | FE5 | FE6 | 151.3° | 141.0° |
| FE3 | CX | FE5 | FE7 | 69.1° | 62.5° |
| FE3 | CX | FE5 | S1B | 165.8° | 158.8° |
| FE3 | CX | FE5 | S3A | 69.4° | 77.6° |
| FE3 | CX | FE5 | S4B | 54.1° | 44.0° |
| FE3 | CX | FE6 | FE7 | 68.8° | 38.8° |
| FE3 | CX | FE6 | S1B | 167.2° | 134.0° |
| FE3 | CX | FE6 | S3B | 52.0° | 21.1° |
| FE3 | CX | FE7 | S3B | 121.1° | 138.3° |
| FE3 | CX | FE7 | S4B | 124.1° | 106.8° |
| CX | FE3 | S5A | FE7 | 1.4° | 14.1° |
| S2A | FE3 | S4A | S5A | 141.9° | 129.3° |
| S2A | FE3 | CX | FE4 | 96.3° | 96.4° |
| S2A | FE3 | S4A | FE4 | 93.1° | 95.5° |
| S2A | FE3 | CX | FE5 | 165.7° | 159.2° |
| S2A | FE3 | CX | FE6 | 56.0° | 99.3° |
| S2A | FE3 | CX | FE7 | 124.7° | 138.3° |
| S2A | FE3 | S5A | FE7 | 110.1° | 131.5° |
| FE3 | S4A | FE4 | S1A | 93.7° | 95.5° |
| FE3 | S4A | FE4 | S3A | 125.8° | 135.1° |
| S4A | FE3 | CX | FE5 | 56.3° | 44.4° |
| S4A | FE3 | CX | FE6 | 165.5° | 146.0° |
| S4A | FE3 | CX | FE7 | 125.8° | 106.9° |
| S4A | FE3 | S5A | FE7 | 113.9° | 102.8° |
| S5A | FE3 | CX | FE4 | 137.5° | 140.0° |
| S5A | FE3 | S4A | FE4 | 124.9° | 135.2° |
| S5A | FE3 | CX | FE5 | 68.1° | 77.3° |
| S5A | FE3 | CX | FE6 | 70.2° | 24.3° |
| FE3 | S5A | FE7 | S3B | 110.0° | 131.6° |
| FE3 | S5A | FE7 | S4B | 113.1° | 102.9° |
| CX | FE4 | S1A | S3A | 113.5° | 118.4° |
| CX | FE4 | S1A | S4A | 105.1° | 113.3° |
| CX | FE4 | S3A | S4A | 112.1° | 116.8° |
| FE4 | CX | FE5 | FE6 | 138.8° | 156.1° |
| FE4 | CX | FE5 | FE7 | 139.1° | 125.4° |
| FE4 | CX | FE5 | S1B | 124.3° | 138.3° |
| CX | FE4 | S3A | FE5 | 0.6° | 14.1° |
| FE4 | CX | FE5 | S4B | 124.1° | 106.9° |
| FE4 | CX | FE6 | FE7 | 152.4° | 116.3° |
| FE4 | CX | FE6 | S1B | 54.0° | 21.2° |
| FE4 | CX | FE6 | S3B | 169.1° | 134.1° |
| FE4 | CX | FE7 | S3B | 168.5° | 158.8° |
| FE4 | CX | FE7 | S4B | 53.8° | 44.0° |
| FE4 | CX | FE7 | S5A | 68.8° | 77.6° |
| S1A | FE4 | S3A | S4A | 135.9° | 125.8° |
| S1A | FE4 | CX | FE5 | 123.5° | 138.2° |
| S1A | FE4 | S3A | FE5 | 111.4° | 131.5° |
| S1A | FE4 | CX | FE6 | 54.6° | 99.1° |
| S1A | FE4 | CX | FE7 | 166.8° | 159.2° |
| FE4 | S3A | FE5 | S1B | 111.1° | 131.6° |
| FE4 | S3A | FE5 | S4B | 110.1° | 103.0° |
| S3A | FE4 | CX | FE6 | 69.5° | 24.4° |
| S3A | FE4 | CX | FE7 | 69.1° | 77.2° |
| S4A | FE4 | CX | FE5 | 126.6° | 106.9° |
| S4A | FE4 | S3A | FE5 | 112.7° | 102.7° |
| S4A | FE4 | CX | FE6 | 164.5° | 146.0° |
| S4A | FE4 | CX | FE7 | 56.9° | 44.3° |
| CX | FE5 | S1B | S3A | 112.8° | 118.4° |
| CX | FE5 | S1B | S4B | 104.6° | 113.5° |
| CX | FE5 | S3A | S4B | 109.6° | 117.0° |
| FE5 | CX | FE6 | FE7 | 83.7° | 77.4° |
| CX | FE5 | S1B | FE6 | 13.6° | 17.1° |
| FE5 | CX | FE6 | S3B | 100.5° | 95.2° |
| FE5 | CX | FE7 | S3B | 99.3° | 96.4° |
| CX | FE5 | S4B | FE7 | 14.0° | 17.7° |
| FE5 | CX | FE7 | S5A | 138.0° | 140.1° |
| CX | FE5 | S1B | MO1 | 88.8° | 99.4° |
| CX | FE5 | S4B | MO1 | 89.7° | 99.1° |
| S1B | FE5 | S3A | S4B | 138.8° | 125.5° |
| FE5 | S1B | FE6 | MO1 | 77.0° | 81.1° |
| FE5 | S1B | FE6 | S3B | 94.4° | 94.9° |
| S1B | FE5 | CX | FE7 | 96.6° | 96.3° |
| S1B | FE5 | S4B | FE7 | 91.6° | 95.4° |
| FE5 | S1B | MO1 | S3B | 91.5° | 82.1° |
| S1B | FE5 | S4B | MO1 | 15.8° | 14.0° |
| S3A | FE5 | CX | FE6 | 139.4° | 141.4° |
| S3A | FE5 | S1B | FE6 | 126.4° | 135.5° |
| S3A | FE5 | CX | FE7 | 138.5° | 140.1° |
| S3A | FE5 | S4B | FE7 | 125.5° | 135.4° |
| S3A | FE5 | S1B | MO1 | 158.4° | 142.2° |
| S3A | FE5 | S4B | MO1 | 158.8° | 143.2° |
| S4B | FE5 | CX | FE6 | 97.2° | 97.0° |
| S4B | FE5 | S1B | FE6 | 91.0° | 96.4° |
| FE5 | S4B | FE7 | S3B | 93.3° | 95.5° |
| FE5 | S4B | FE7 | MO1 | 76.9° | 81.4° |
| FE5 | S4B | FE7 | S5A | 127.2° | 135.4° |
| FE5 | S4B | MO1 | S3B | 91.2° | 81.5° |
| CX | FE6 | S1B | S3B | 108.0° | 111.9° |
| CX | FE6 | S3B | FE7 | 15.3° | 17.0° |
| FE6 | CX | FE7 | S4B | 98.3° | 97.0° |
| FE6 | CX | FE7 | S5A | 139.1° | 141.4° |
| CX | FE6 | S1B | MO1 | 90.6° | 98.0° |
| CX | FE6 | S3B | MO1 | 90.8° | 98.0° |
| S1B | FE6 | CX | FE7 | 98.4° | 95.2° |
| S1B | FE6 | S3B | FE7 | 92.7° | 94.9° |
| S1B | FE6 | S3B | MO1 | 17.2° | 13.8° |
| FE6 | S1B | MO1 | S4B | 90.7° | 82.2° |
| FE6 | S3B | FE7 | MO1 | 75.8° | 82.4° |
| FE6 | S3B | FE7 | S4B | 92.2° | 96.4° |
| FE6 | S3B | FE7 | S5A | 128.4° | 135.5° |
| FE6 | S3B | MO1 | S4B | 90.5° | 82.2° |
| CX | FE7 | S3B | S4B | 107.7° | 113.5° |
| CX | FE7 | S3B | S5A | 112.9° | 118.5° |
| CX | FE7 | S4B | S5A | 112.9° | 117.7° |
| CX | FE7 | S3B | MO1 | 91.4° | 99.4° |
| CX | FE7 | S4B | MO1 | 91.2° | 99.1° |
| S3B | FE7 | S4B | S5A | 139.5° | 129.1° |
| FE7 | S3B | MO1 | S1B | 91.3° | 82.1° |
| S3B | FE7 | S4B | MO1 | 16.4° | 14.1° |
| FE7 | S4B | MO1 | S1B | 91.0° | 81.5° |
| S5A | FE7 | S3B | MO1 | 155.8° | 142.1° |
| S5A | FE7 | S4B | MO1 | 155.9° | 143.2° |
| S1B | MO1 | S3B | S4B | 106.0° | 94.1° |
