CFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | S1A | sing | 2.28Å | 2.28Å | |
| FE1 | S4A | sing | 2.23Å | 2.23Å | |
| FE1 | S2A | sing | 2.17Å | 2.17Å | |
| FE2 | S1A | sing | 2.26Å | 2.26Å | |
| FE2 | S2A | sing | 2.17Å | 2.17Å | |
| FE2 | S2B | sing | 2.18Å | 2.18Å | |
| FE3 | S4A | sing | 2.19Å | 2.19Å | |
| FE3 | S2A | sing | 2.20Å | 2.20Å | |
| FE3 | S5 | sing | 2.21Å | 2.21Å | |
| FE4 | S1A | sing | 2.26Å | 2.26Å | |
| FE4 | S4A | sing | 2.28Å | 2.28Å | |
| FE4 | S3A | sing | 2.23Å | 2.23Å | |
| FE5 | S3A | sing | 2.25Å | 2.25Å | |
| FE5 | S1B | sing | 2.27Å | 2.27Å | |
| FE5 | S4B | sing | 2.24Å | 2.24Å | |
| FE6 | S1B | sing | 2.31Å | 2.31Å | |
| FE6 | S2B | sing | 2.14Å | 2.14Å | |
| FE6 | S3B | sing | 2.24Å | 2.24Å | |
| FE7 | S3B | sing | 2.23Å | 2.23Å | |
| FE7 | S4B | sing | 2.19Å | 2.19Å | |
| FE7 | S5 | sing | 2.17Å | 2.17Å | |
| MO1 | S1B | sing | 2.35Å | 2.35Å | |
| MO1 | S3B | sing | 2.34Å | 2.34Å | |
| MO1 | S4B | sing | 2.32Å | 2.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1A | FE1 | S4A | 106.8° | 106.8° |
| S1A | FE1 | S2A | 105.2° | 105.2° |
| FE1 | S1A | FE2 | 70.6° | 70.6° |
| FE1 | S1A | FE4 | 71.1° | 71.1° |
| S4A | FE1 | S2A | 104.1° | 104.1° |
| FE1 | S4A | FE3 | 72.7° | 72.7° |
| FE1 | S4A | FE4 | 71.6° | 71.6° |
| FE1 | S2A | FE2 | 74.4° | 74.4° |
| FE1 | S2A | FE3 | 73.9° | 73.9° |
| S1A | FE2 | S2A | 105.8° | 105.8° |
| S1A | FE2 | S2B | 122.8° | 122.8° |
| FE2 | S1A | FE4 | 73.3° | 73.3° |
| S2A | FE2 | S2B | 121.7° | 121.7° |
| FE2 | S2A | FE3 | 76.7° | 76.7° |
| FE2 | S2B | FE6 | 73.6° | 73.6° |
| S4A | FE3 | S2A | 104.6° | 104.6° |
| S4A | FE3 | S5 | 120.9° | 120.9° |
| FE3 | S4A | FE4 | 73.5° | 73.5° |
| S2A | FE3 | S5 | 123.5° | 123.5° |
| FE3 | S5 | FE7 | 72.9° | 72.9° |
| S1A | FE4 | S4A | 105.8° | 105.8° |
| S1A | FE4 | S3A | 118.8° | 118.8° |
| S4A | FE4 | S3A | 123.3° | 123.3° |
| FE4 | S3A | FE5 | 71.0° | 71.0° |
| S3A | FE5 | S1B | 118.6° | 118.6° |
| S3A | FE5 | S4B | 120.8° | 120.8° |
| S1B | FE5 | S4B | 108.2° | 108.2° |
| FE5 | S1B | FE6 | 71.4° | 71.4° |
| FE5 | S1B | MO1 | 71.8° | 71.8° |
| FE5 | S4B | FE7 | 73.3° | 73.3° |
| FE5 | S4B | MO1 | 72.8° | 72.8° |
| S1B | FE6 | S2B | 118.7° | 118.7° |
| S1B | FE6 | S3B | 109.0° | 109.0° |
| FE6 | S1B | MO1 | 70.6° | 70.6° |
| S2B | FE6 | S3B | 119.1° | 119.1° |
| FE6 | S3B | FE7 | 72.0° | 72.0° |
| FE6 | S3B | MO1 | 71.9° | 71.9° |
| S3B | FE7 | S4B | 110.0° | 110.0° |
| S3B | FE7 | S5 | 117.9° | 117.9° |
| FE7 | S3B | MO1 | 71.2° | 71.2° |
| S4B | FE7 | S5 | 118.5° | 118.5° |
| FE7 | S4B | MO1 | 72.3° | 72.3° |
| S1B | MO1 | S3B | 104.3° | 104.3° |
| S1B | MO1 | S4B | 103.0° | 103.0° |
| S3B | MO1 | S4B | 102.2° | 102.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1A | FE1 | S4A | S2A | 111.0° | 111.0° |
| FE1 | S1A | FE2 | FE4 | 75.4° | 75.4° |
| S1A | FE1 | S2A | FE2 | 15.4° | 15.4° |
| FE1 | S1A | FE2 | S2B | 161.5° | 161.5° |
| S1A | FE1 | S4A | FE3 | 94.4° | 94.4° |
| S1A | FE1 | S2A | FE3 | 95.7° | 95.7° |
| S1A | FE1 | S4A | FE4 | 16.6° | 16.6° |
| FE1 | S1A | FE4 | S3A | 160.2° | 160.2° |
| S4A | FE1 | S1A | FE2 | 95.1° | 95.1° |
| S4A | FE1 | S2A | FE2 | 96.7° | 96.7° |
| FE1 | S4A | FE3 | FE4 | 75.4° | 75.4° |
| S4A | FE1 | S2A | FE3 | 16.4° | 16.4° |
| FE1 | S4A | FE3 | S5 | 161.6° | 161.6° |
| FE1 | S4A | FE4 | S3A | 158.4° | 158.4° |
| FE1 | S2A | FE2 | FE3 | 76.7° | 76.7° |
| FE1 | S2A | FE2 | S2B | 162.3° | 162.3° |
| FE1 | S2A | FE3 | S5 | 160.8° | 160.8° |
| S2A | FE1 | S1A | FE4 | 93.5° | 93.5° |
| S2A | FE1 | S4A | FE4 | 94.4° | 94.4° |
| S1A | FE2 | S2A | S2B | 146.7° | 146.7° |
| S1A | FE2 | S2A | FE3 | 92.3° | 92.3° |
| FE2 | S1A | FE4 | S4A | 91.1° | 91.1° |
| FE2 | S1A | FE4 | S3A | 125.1° | 125.1° |
| S1A | FE2 | S2B | FE6 | 110.4° | 110.4° |
| FE2 | S2A | FE3 | S4A | 94.1° | 94.1° |
| FE2 | S2A | FE3 | S5 | 121.9° | 121.9° |
| S2A | FE2 | S1A | FE4 | 90.5° | 90.5° |
| S2A | FE2 | S2B | FE6 | 108.5° | 108.5° |
| S2B | FE2 | S2A | FE3 | 121.0° | 121.0° |
| S2B | FE2 | S1A | FE4 | 123.2° | 123.2° |
| FE2 | S2B | FE6 | S1B | 111.0° | 111.0° |
| FE2 | S2B | FE6 | S3B | 112.3° | 112.3° |
| S4A | FE3 | S2A | S5 | 144.0° | 144.0° |
| FE3 | S4A | FE4 | S1A | 93.4° | 93.4° |
| FE3 | S4A | FE4 | S3A | 124.8° | 124.8° |
| S4A | FE3 | S5 | FE7 | 112.9° | 112.9° |
| S2A | FE3 | S4A | FE4 | 91.8° | 91.8° |
| S2A | FE3 | S5 | FE7 | 108.6° | 108.6° |
| S5 | FE3 | S4A | FE4 | 123.0° | 123.0° |
| FE3 | S5 | FE7 | S3B | 110.8° | 110.8° |
| FE3 | S5 | FE7 | S4B | 112.5° | 112.5° |
| S1A | FE4 | S4A | S3A | 141.8° | 141.8° |
| S1A | FE4 | S3A | FE5 | 112.0° | 112.0° |
| S4A | FE4 | S3A | FE5 | 110.7° | 110.7° |
| FE4 | S3A | FE5 | S1B | 112.6° | 112.6° |
| FE4 | S3A | FE5 | S4B | 109.6° | 109.6° |
| S3A | FE5 | S1B | S4B | 142.5° | 142.5° |
| S3A | FE5 | S1B | FE6 | 126.2° | 126.2° |
| S3A | FE5 | S4B | FE7 | 125.9° | 125.9° |
| S3A | FE5 | S1B | MO1 | 158.7° | 158.7° |
| S3A | FE5 | S4B | MO1 | 157.9° | 157.9° |
| FE5 | S1B | FE6 | MO1 | 76.6° | 76.6° |
| FE5 | S1B | FE6 | S2B | 126.6° | 126.6° |
| FE5 | S1B | FE6 | S3B | 92.8° | 92.8° |
| S1B | FE5 | S4B | FE7 | 92.5° | 92.5° |
| FE5 | S1B | MO1 | S3B | 91.2° | 91.2° |
| S1B | FE5 | S4B | MO1 | 16.3° | 16.3° |
| S4B | FE5 | S1B | FE6 | 91.3° | 91.3° |
| FE5 | S4B | FE7 | S3B | 93.5° | 93.5° |
| FE5 | S4B | FE7 | MO1 | 76.8° | 76.8° |
| FE5 | S4B | FE7 | S5 | 126.7° | 126.7° |
| FE5 | S4B | MO1 | S3B | 92.7° | 92.7° |
| S1B | FE6 | S2B | S3B | 136.7° | 136.7° |
| S1B | FE6 | S3B | FE7 | 91.6° | 91.6° |
| S1B | FE6 | S3B | MO1 | 16.1° | 16.1° |
| FE6 | S1B | MO1 | S4B | 91.3° | 91.3° |
| S2B | FE6 | S3B | FE7 | 127.9° | 127.9° |
| S2B | FE6 | S1B | MO1 | 156.8° | 156.8° |
| S2B | FE6 | S3B | MO1 | 156.6° | 156.6° |
| FE6 | S3B | FE7 | MO1 | 76.5° | 76.5° |
| FE6 | S3B | FE7 | S4B | 93.1° | 93.1° |
| FE6 | S3B | FE7 | S5 | 126.7° | 126.7° |
| FE6 | S3B | MO1 | S4B | 91.6° | 91.6° |
| S3B | FE7 | S4B | S5 | 139.9° | 139.9° |
| FE7 | S3B | MO1 | S1B | 92.0° | 92.0° |
| S3B | FE7 | S4B | MO1 | 16.7° | 16.7° |
| FE7 | S4B | MO1 | S1B | 92.8° | 92.8° |
| S5 | FE7 | S3B | MO1 | 156.8° | 156.8° |
| S5 | FE7 | S4B | MO1 | 156.5° | 156.5° |
| S1B | MO1 | S3B | S4B | 107.0° | 107.0° |
