ICZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CX | FE2 | sing | 2.03Å | 2.03Å | |
| CX | FE3 | sing | 2.01Å | 2.01Å | |
| CX | FE4 | sing | 1.99Å | 1.99Å | |
| CX | FE5 | sing | 2.03Å | 2.03Å | |
| CX | FE6 | sing | 2.01Å | 2.01Å | |
| CX | FE7 | sing | 1.99Å | 1.99Å | |
| S1A | FE1 | sing | 2.29Å | 2.29Å | |
| S1A | FE2 | sing | 2.26Å | 2.26Å | |
| S1A | FE4 | sing | 2.26Å | 2.26Å | |
| S1B | FE5 | sing | 2.29Å | 2.29Å | |
| S1B | FE6 | sing | 2.17Å | 2.17Å | |
| S1B | MO1 | sing | 2.38Å | 2.38Å | |
| S2A | FE1 | sing | 2.26Å | 2.26Å | |
| S2A | FE2 | sing | 2.24Å | 2.24Å | |
| S2A | FE3 | sing | 2.26Å | 2.26Å | |
| S2B | FE2 | sing | 2.16Å | 2.16Å | |
| S2B | FE6 | sing | 2.18Å | 2.18Å | |
| S3B | FE6 | sing | 2.25Å | 2.25Å | |
| S3B | FE7 | sing | 2.25Å | 2.25Å | |
| S3B | MO1 | sing | 2.33Å | 2.33Å | |
| S4A | FE1 | sing | 2.28Å | 2.28Å | |
| S4A | FE3 | sing | 2.22Å | 2.22Å | |
| S4A | FE4 | sing | 2.28Å | 2.28Å | |
| S4B | FE5 | sing | 2.28Å | 2.28Å | |
| S4B | FE7 | sing | 2.22Å | 2.22Å | |
| S4B | MO1 | sing | 2.36Å | 2.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE2 | CX | FE3 | 81.7° | 81.7° |
| FE2 | CX | FE4 | 83.5° | 83.5° |
| FE2 | CX | FE5 | 133.7° | 133.7° |
| FE2 | CX | FE6 | 77.9° | 77.9° |
| FE2 | CX | FE7 | 136.3° | 136.3° |
| CX | FE2 | S1A | 99.7° | 99.7° |
| CX | FE2 | S2A | 102.1° | 102.1° |
| CX | FE2 | S2B | 105.1° | 105.1° |
| FE3 | CX | FE4 | 82.3° | 82.3° |
| FE3 | CX | FE5 | 138.4° | 138.4° |
| FE3 | CX | FE6 | 133.4° | 133.4° |
| FE3 | CX | FE7 | 84.1° | 84.1° |
| CX | FE3 | S2A | 101.9° | 101.9° |
| CX | FE3 | S4A | 102.0° | 102.0° |
| FE4 | CX | FE5 | 81.6° | 81.6° |
| FE4 | CX | FE6 | 135.1° | 135.1° |
| FE4 | CX | FE7 | 135.0° | 135.0° |
| CX | FE4 | S1A | 100.9° | 100.9° |
| CX | FE4 | S4A | 100.3° | 100.3° |
| FE5 | CX | FE6 | 82.6° | 82.6° |
| FE5 | CX | FE7 | 80.8° | 80.8° |
| CX | FE5 | S1B | 97.5° | 97.5° |
| CX | FE5 | S4B | 101.3° | 101.3° |
| FE6 | CX | FE7 | 82.6° | 82.6° |
| CX | FE6 | S1B | 102.4° | 102.4° |
| CX | FE6 | S2B | 105.3° | 105.3° |
| CX | FE6 | S3B | 99.4° | 99.4° |
| CX | FE7 | S3B | 100.1° | 100.1° |
| CX | FE7 | S4B | 104.9° | 104.9° |
| FE1 | S1A | FE2 | 71.5° | 71.5° |
| FE1 | S1A | FE4 | 70.2° | 70.2° |
| S1A | FE1 | S2A | 104.0° | 104.0° |
| S1A | FE1 | S4A | 107.3° | 107.3° |
| FE2 | S1A | FE4 | 72.8° | 72.8° |
| S1A | FE2 | S2A | 106.0° | 106.0° |
| S1A | FE2 | S2B | 122.4° | 122.4° |
| S1A | FE4 | S4A | 108.4° | 108.4° |
| FE5 | S1B | FE6 | 73.4° | 73.4° |
| FE5 | S1B | MO1 | 72.0° | 72.0° |
| S1B | FE5 | S4B | 108.3° | 108.3° |
| FE6 | S1B | MO1 | 69.8° | 69.8° |
| S1B | FE6 | S2B | 117.8° | 117.8° |
| S1B | FE6 | S3B | 113.9° | 113.9° |
| S1B | MO1 | S3B | 103.8° | 103.8° |
| S1B | MO1 | S4B | 102.8° | 102.8° |
| FE1 | S2A | FE2 | 72.6° | 72.6° |
| FE1 | S2A | FE3 | 70.1° | 70.1° |
| S2A | FE1 | S4A | 105.8° | 105.8° |
| FE2 | S2A | FE3 | 72.1° | 72.1° |
| S2A | FE2 | S2B | 117.9° | 117.9° |
| S2A | FE3 | S4A | 107.9° | 107.9° |
| FE2 | S2B | FE6 | 71.7° | 71.7° |
| S2B | FE6 | S3B | 114.8° | 114.8° |
| FE6 | S3B | FE7 | 71.9° | 71.9° |
| FE6 | S3B | MO1 | 69.3° | 69.3° |
| FE7 | S3B | MO1 | 70.5° | 70.5° |
| S3B | FE7 | S4B | 110.8° | 110.8° |
| S3B | MO1 | S4B | 103.1° | 103.1° |
| FE1 | S4A | FE3 | 70.5° | 70.5° |
| FE1 | S4A | FE4 | 70.0° | 70.0° |
| FE3 | S4A | FE4 | 71.7° | 71.7° |
| FE5 | S4B | FE7 | 70.9° | 70.9° |
| FE5 | S4B | MO1 | 72.5° | 72.5° |
| FE7 | S4B | MO1 | 70.4° | 70.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE2 | CX | FE3 | FE4 | 84.5° | 84.5° |
| FE2 | CX | FE3 | FE5 | 152.5° | 152.5° |
| FE2 | CX | FE3 | FE6 | 64.5° | 64.5° |
| FE2 | CX | FE3 | FE7 | 138.6° | 138.6° |
| FE2 | CX | FE4 | FE5 | 136.0° | 136.0° |
| FE2 | CX | FE4 | FE6 | 65.5° | 65.5° |
| FE2 | CX | FE4 | FE7 | 156.2° | 156.2° |
| FE2 | CX | FE5 | FE6 | 65.4° | 65.4° |
| FE2 | CX | FE5 | FE7 | 149.1° | 149.1° |
| FE2 | CX | FE6 | FE7 | 140.7° | 140.7° |
| CX | FE2 | S1A | FE1 | 87.0° | 87.0° |
| CX | FE2 | S1A | S2A | 105.7° | 105.7° |
| CX | FE2 | S1A | S2B | 115.0° | 115.0° |
| FE2 | CX | FE4 | S1A | 13.9° | 13.9° |
| FE2 | CX | FE5 | S1B | 50.1° | 50.1° |
| FE2 | CX | FE6 | S1B | 121.3° | 121.3° |
| CX | FE2 | S2A | FE1 | 85.1° | 85.1° |
| CX | FE2 | S2A | S2B | 114.5° | 114.5° |
| FE2 | CX | FE3 | S2A | 11.6° | 11.6° |
| FE2 | CX | FE6 | S2B | 2.4° | 2.4° |
| FE2 | CX | FE6 | S3B | 121.5° | 121.5° |
| FE2 | CX | FE7 | S3B | 44.5° | 44.5° |
| FE2 | CX | FE3 | S4A | 99.9° | 99.9° |
| FE2 | CX | FE4 | S4A | 97.3° | 97.3° |
| FE2 | CX | FE5 | S4B | 160.5° | 160.5° |
| FE2 | CX | FE7 | S4B | 159.4° | 159.4° |
| FE3 | CX | FE4 | FE5 | 141.5° | 141.5° |
| FE3 | CX | FE4 | FE6 | 148.0° | 148.0° |
| FE3 | CX | FE4 | FE7 | 73.7° | 73.7° |
| FE3 | CX | FE5 | FE6 | 153.8° | 153.8° |
| FE3 | CX | FE5 | FE7 | 70.2° | 70.2° |
| FE3 | CX | FE6 | FE7 | 74.7° | 74.7° |
| FE3 | CX | FE2 | S1A | 97.0° | 97.0° |
| FE3 | CX | FE4 | S1A | 96.4° | 96.4° |
| FE3 | CX | FE5 | S1B | 169.2° | 169.2° |
| FE3 | CX | FE6 | S1B | 172.7° | 172.7° |
| CX | FE3 | S2A | FE1 | 88.5° | 88.5° |
| CX | FE3 | S2A | S4A | 107.0° | 107.0° |
| FE3 | CX | FE2 | S2B | 135.4° | 135.4° |
| FE3 | CX | FE6 | S2B | 63.6° | 63.6° |
| FE3 | CX | FE6 | S3B | 55.5° | 55.5° |
| FE3 | CX | FE7 | S3B | 116.0° | 116.0° |
| CX | FE3 | S4A | FE1 | 88.6° | 88.6° |
| FE3 | CX | FE4 | S4A | 14.8° | 14.8° |
| FE3 | CX | FE5 | S4B | 58.7° | 58.7° |
| FE3 | CX | FE7 | S4B | 129.1° | 129.1° |
| FE4 | CX | FE5 | FE6 | 137.9° | 137.9° |
| FE4 | CX | FE5 | FE7 | 138.4° | 138.4° |
| FE4 | CX | FE6 | FE7 | 151.7° | 151.7° |
| CX | FE4 | S1A | FE1 | 89.0° | 89.0° |
| CX | FE4 | S1A | S4A | 104.8° | 104.8° |
| FE4 | CX | FE5 | S1B | 122.6° | 122.6° |
| FE4 | CX | FE6 | S1B | 53.7° | 53.7° |
| FE4 | CX | FE2 | S2A | 95.0° | 95.0° |
| FE4 | CX | FE3 | S2A | 96.1° | 96.1° |
| FE4 | CX | FE2 | S2B | 141.4° | 141.4° |
| FE4 | CX | FE6 | S2B | 70.1° | 70.1° |
| FE4 | CX | FE6 | S3B | 170.8° | 170.8° |
| FE4 | CX | FE7 | S3B | 171.0° | 171.0° |
| CX | FE4 | S4A | FE1 | 89.4° | 89.4° |
| FE4 | CX | FE5 | S4B | 127.0° | 127.0° |
| FE4 | CX | FE7 | S4B | 56.2° | 56.2° |
| FE5 | CX | FE6 | FE7 | 81.6° | 81.6° |
| FE5 | CX | FE2 | S1A | 57.9° | 57.9° |
| FE5 | CX | FE4 | S1A | 122.1° | 122.1° |
| CX | FE5 | S1B | S4B | 104.6° | 104.6° |
| FE5 | CX | FE6 | S1B | 16.4° | 16.4° |
| CX | FE5 | S1B | MO1 | 88.2° | 88.2° |
| FE5 | CX | FE2 | S2A | 166.7° | 166.7° |
| FE5 | CX | FE3 | S2A | 164.1° | 164.1° |
| FE5 | CX | FE2 | S2B | 69.7° | 69.7° |
| FE5 | CX | FE6 | S2B | 140.2° | 140.2° |
| FE5 | CX | FE6 | S3B | 100.7° | 100.7° |
| FE5 | CX | FE7 | S3B | 102.9° | 102.9° |
| FE5 | CX | FE3 | S4A | 52.6° | 52.6° |
| FE5 | CX | FE4 | S4A | 126.7° | 126.7° |
| FE5 | CX | FE7 | S4B | 12.0° | 12.0° |
| CX | FE5 | S4B | MO1 | 85.5° | 85.5° |
| FE6 | CX | FE2 | S1A | 125.1° | 125.1° |
| FE6 | CX | FE4 | S1A | 51.6° | 51.6° |
| CX | FE6 | S1B | S2B | 114.9° | 114.9° |
| CX | FE6 | S1B | S3B | 106.3° | 106.3° |
| CX | FE6 | S1B | MO1 | 91.6° | 91.6° |
| FE6 | CX | FE2 | S2A | 126.1° | 126.1° |
| FE6 | CX | FE3 | S2A | 52.9° | 52.9° |
| CX | FE6 | S2B | S3B | 108.3° | 108.3° |
| FE6 | CX | FE7 | S3B | 19.2° | 19.2° |
| CX | FE6 | S3B | MO1 | 93.0° | 93.0° |
| FE6 | CX | FE3 | S4A | 164.4° | 164.4° |
| FE6 | CX | FE4 | S4A | 162.8° | 162.8° |
| FE6 | CX | FE5 | S4B | 95.1° | 95.1° |
| FE6 | CX | FE7 | S4B | 95.6° | 95.6° |
| FE7 | CX | FE2 | S1A | 169.4° | 169.4° |
| FE7 | CX | FE4 | S1A | 170.1° | 170.1° |
| FE7 | CX | FE5 | S1B | 99.0° | 99.0° |
| FE7 | CX | FE6 | S1B | 98.0° | 98.0° |
| FE7 | CX | FE2 | S2A | 60.6° | 60.6° |
| FE7 | CX | FE3 | S2A | 126.9° | 126.9° |
| FE7 | CX | FE2 | S2B | 63.0° | 63.0° |
| FE7 | CX | FE6 | S2B | 138.2° | 138.2° |
| CX | FE7 | S3B | S4B | 110.3° | 110.3° |
| CX | FE7 | S3B | MO1 | 91.7° | 91.7° |
| FE7 | CX | FE3 | S4A | 121.6° | 121.6° |
| FE7 | CX | FE4 | S4A | 58.9° | 58.9° |
| CX | FE7 | S4B | MO1 | 88.8° | 88.8° |
| FE1 | S1A | FE2 | FE4 | 74.3° | 74.3° |
| S1A | FE1 | S2A | S4A | 112.9° | 112.9° |
| FE1 | S1A | FE2 | S2A | 18.7° | 18.7° |
| S1A | FE1 | S2A | FE3 | 95.1° | 95.1° |
| FE1 | S1A | FE2 | S2B | 158.0° | 158.0° |
| S1A | FE1 | S4A | FE3 | 92.5° | 92.5° |
| FE1 | S1A | FE4 | S4A | 15.7° | 15.7° |
| S1A | FE2 | S2A | S2B | 141.5° | 141.5° |
| S1A | FE2 | S2A | FE3 | 93.0° | 93.0° |
| S1A | FE2 | S2B | FE6 | 109.9° | 109.9° |
| FE2 | S1A | FE1 | S4A | 93.5° | 93.5° |
| FE2 | S1A | FE4 | S4A | 91.8° | 91.8° |
| FE4 | S1A | FE1 | S2A | 96.2° | 96.2° |
| FE4 | S1A | FE2 | S2A | 93.0° | 93.0° |
| FE4 | S1A | FE2 | S2B | 127.7° | 127.7° |
| S1A | FE4 | S4A | FE3 | 91.2° | 91.2° |
| FE5 | S1B | FE6 | MO1 | 76.5° | 76.5° |
| FE5 | S1B | FE6 | S2B | 129.9° | 129.9° |
| FE5 | S1B | FE6 | S3B | 91.2° | 91.2° |
| FE5 | S1B | MO1 | S3B | 91.8° | 91.8° |
| S1B | FE5 | S4B | FE7 | 91.2° | 91.2° |
| FE5 | S1B | MO1 | S4B | 15.4° | 15.4° |
| S1B | FE6 | S2B | FE2 | 110.9° | 110.9° |
| S1B | FE6 | S2B | S3B | 138.4° | 138.4° |
| S1B | FE6 | S3B | FE7 | 90.5° | 90.5° |
| FE6 | S1B | MO1 | S3B | 13.4° | 13.4° |
| FE6 | S1B | FE5 | S4B | 90.0° | 90.0° |
| FE6 | S1B | MO1 | S4B | 93.8° | 93.8° |
| MO1 | S1B | FE6 | S2B | 153.6° | 153.6° |
| S1B | MO1 | S3B | FE7 | 90.3° | 90.3° |
| S1B | MO1 | S3B | S4B | 107.0° | 107.0° |
| S1B | MO1 | S4B | FE7 | 90.8° | 90.8° |
| FE1 | S2A | FE2 | FE3 | 74.2° | 74.2° |
| FE1 | S2A | FE2 | S2B | 160.4° | 160.4° |
| FE1 | S2A | FE3 | S4A | 18.5° | 18.5° |
| S2A | FE1 | S4A | FE4 | 95.1° | 95.1° |
| S2A | FE2 | S2B | FE6 | 115.2° | 115.2° |
| FE2 | S2A | FE1 | S4A | 94.5° | 94.5° |
| FE2 | S2A | FE3 | S4A | 96.0° | 96.0° |
| FE3 | S2A | FE2 | S2B | 125.5° | 125.5° |
| S2A | FE3 | S4A | FE4 | 92.9° | 92.9° |
| FE2 | S2B | FE6 | S3B | 110.6° | 110.6° |
| S2B | FE6 | S3B | FE7 | 129.4° | 129.4° |
| S2B | FE6 | S3B | MO1 | 155.2° | 155.2° |
| FE6 | S3B | FE7 | MO1 | 73.9° | 73.9° |
| FE6 | S3B | FE7 | S4B | 92.4° | 92.4° |
| FE6 | S3B | MO1 | S4B | 94.1° | 94.1° |
| S3B | FE7 | S4B | FE5 | 96.0° | 96.0° |
| FE7 | S3B | MO1 | S4B | 16.7° | 16.7° |
| S3B | MO1 | S4B | FE5 | 92.3° | 92.3° |
| FE1 | S4A | FE3 | FE4 | 74.6° | 74.6° |
| FE5 | S4B | FE7 | MO1 | 77.7° | 77.7° |
