UFF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE2 | S2A | sing | 2.10Å | 2.10Å | |
| FE3 | S2A | sing | 2.06Å | 2.06Å | |
| FE3 | S4A | sing | 2.22Å | 2.22Å | |
| FE3 | S3A | sing | 2.04Å | 2.04Å | |
| FE4 | S3A | sing | 2.09Å | 2.09Å | |
| S1 | FE5 | sing | 2.30Å | 2.30Å | |
| S1 | FE8 | sing | 2.21Å | 2.21Å | |
| FE5 | S2B | sing | 1.71Å | 1.71Å | |
| FE5 | S4B | sing | 2.12Å | 2.12Å | |
| FE6 | S3B | sing | 2.35Å | 2.35Å | |
| FE7 | S2B | sing | 2.24Å | 2.24Å | |
| FE7 | S4B | sing | 2.21Å | 2.21Å | |
| FE8 | S3B | sing | 2.21Å | 2.21Å | |
| FE8 | S4B | sing | 2.33Å | 2.33Å | |
| S1 | FE4 | sing | 2.52Å | 2.52Å | |
| S2B | FE6 | sing | 2.41Å | 2.41Å | |
| FE6 | S1 | sing | 2.44Å | 2.44Å | |
| S4A | FE4 | sing | 2.43Å | 2.43Å | |
| S4A | FE2 | sing | 2.43Å | 2.43Å | |
| S1 | FE2 | sing | 2.53Å | 2.53Å | |
| FE7 | S3B | sing | 2.54Å | 2.54Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE2 | S2A | FE3 | 84.4° | 84.4° |
| S2A | FE2 | S4A | 92.5° | 92.5° |
| S2A | FE2 | S1 | 111.7° | 111.7° |
| S2A | FE3 | S4A | 100.1° | 100.1° |
| S2A | FE3 | S3A | 102.9° | 102.9° |
| S4A | FE3 | S3A | 112.2° | 112.2° |
| FE3 | S4A | FE4 | 65.9° | 65.9° |
| FE3 | S4A | FE2 | 73.6° | 73.6° |
| FE3 | S3A | FE4 | 75.6° | 75.6° |
| S3A | FE4 | S1 | 109.5° | 109.5° |
| S3A | FE4 | S4A | 103.1° | 103.1° |
| FE5 | S1 | FE8 | 62.3° | 62.3° |
| S1 | FE5 | S2B | 120.8° | 120.8° |
| S1 | FE5 | S4B | 118.4° | 118.4° |
| FE5 | S1 | FE4 | 71.2° | 71.2° |
| FE5 | S1 | FE6 | 67.6° | 67.6° |
| FE5 | S1 | FE2 | 135.7° | 135.7° |
| S1 | FE8 | S3B | 103.4° | 103.4° |
| S1 | FE8 | S4B | 113.7° | 113.7° |
| FE8 | S1 | FE4 | 110.4° | 110.4° |
| FE8 | S1 | FE6 | 72.1° | 72.1° |
| FE8 | S1 | FE2 | 132.2° | 132.2° |
| S2B | FE5 | S4B | 88.1° | 88.1° |
| FE5 | S2B | FE7 | 94.0° | 94.0° |
| FE5 | S2B | FE6 | 77.6° | 77.6° |
| FE5 | S4B | FE7 | 84.4° | 84.4° |
| FE5 | S4B | FE8 | 63.2° | 63.2° |
| FE6 | S3B | FE8 | 73.9° | 73.9° |
| S3B | FE6 | S2B | 104.0° | 104.0° |
| S3B | FE6 | S1 | 92.7° | 92.7° |
| FE6 | S3B | FE7 | 72.8° | 72.8° |
| S2B | FE7 | S4B | 74.0° | 74.0° |
| FE7 | S2B | FE6 | 77.3° | 77.3° |
| S2B | FE7 | S3B | 103.2° | 103.2° |
| FE7 | S4B | FE8 | 76.1° | 76.1° |
| S4B | FE7 | S3B | 101.6° | 101.6° |
| S3B | FE8 | S4B | 108.8° | 108.8° |
| FE8 | S3B | FE7 | 71.7° | 71.7° |
| FE4 | S1 | FE6 | 130.9° | 130.9° |
| S1 | FE4 | S4A | 110.3° | 110.3° |
| FE4 | S1 | FE2 | 64.6° | 64.6° |
| S2B | FE6 | S1 | 92.3° | 92.3° |
| FE6 | S1 | FE2 | 149.5° | 149.5° |
| FE4 | S4A | FE2 | 67.4° | 67.4° |
| S4A | FE2 | S1 | 109.6° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S2A | FE2 | S4A | FE3 | 21.8° | 21.8° |
| FE2 | S2A | FE3 | S3A | 90.4° | 90.4° |
| S2A | FE2 | S1 | FE5 | 75.9° | 75.9° |
| S2A | FE2 | S1 | FE8 | 16.0° | 16.0° |
| S2A | FE2 | S1 | FE4 | 79.2° | 79.2° |
| S2A | FE2 | S1 | FE6 | 152.3° | 152.3° |
| S2A | FE2 | S4A | FE4 | 91.9° | 91.9° |
| S2A | FE2 | S4A | S1 | 114.2° | 114.2° |
| S2A | FE3 | S4A | S3A | 108.5° | 108.5° |
| S2A | FE3 | S3A | FE4 | 91.5° | 91.5° |
| S2A | FE3 | S4A | FE4 | 94.7° | 94.7° |
| FE3 | S2A | FE2 | S1 | 89.6° | 89.6° |
| S4A | FE3 | S3A | FE4 | 15.2° | 15.2° |
| FE3 | S4A | FE4 | S1 | 103.9° | 103.9° |
| FE3 | S4A | FE4 | FE2 | 81.5° | 81.5° |
| FE3 | S4A | FE2 | S1 | 92.4° | 92.4° |
| FE3 | S3A | FE4 | S1 | 104.2° | 104.2° |
| S3A | FE3 | S4A | FE2 | 86.0° | 86.0° |
| S3A | FE4 | S1 | FE5 | 86.9° | 86.9° |
| S3A | FE4 | S1 | FE8 | 37.4° | 37.4° |
| S3A | FE4 | S1 | S4A | 112.8° | 112.8° |
| S3A | FE4 | S1 | FE6 | 121.0° | 121.0° |
| S3A | FE4 | S4A | FE2 | 94.4° | 94.4° |
| S3A | FE4 | S1 | FE2 | 90.7° | 90.7° |
| FE5 | S1 | FE8 | FE4 | 54.3° | 54.3° |
| FE5 | S1 | FE8 | FE6 | 73.6° | 73.6° |
| FE5 | S1 | FE8 | FE2 | 128.0° | 128.0° |
| S1 | FE5 | S2B | S4B | 122.3° | 122.3° |
| FE5 | S1 | FE6 | S3B | 96.6° | 96.6° |
| S1 | FE5 | S2B | FE7 | 87.9° | 87.9° |
| S1 | FE5 | S4B | FE7 | 89.4° | 89.4° |
| FE5 | S1 | FE8 | S3B | 106.5° | 106.5° |
| FE5 | S1 | FE8 | S4B | 11.3° | 11.3° |
| FE5 | S1 | FE4 | FE6 | 34.2° | 34.2° |
| FE5 | S1 | FE4 | FE2 | 177.6° | 177.6° |
| FE5 | S1 | FE6 | S2B | 7.5° | 7.5° |
| FE5 | S1 | FE6 | FE2 | 145.7° | 145.7° |
| FE5 | S1 | FE4 | S4A | 160.3° | 160.3° |
| FE5 | S1 | FE2 | S4A | 25.2° | 25.2° |
| FE8 | S1 | FE5 | S2B | 93.2° | 93.2° |
| FE8 | S1 | FE6 | S3B | 29.9° | 29.9° |
| S1 | FE8 | S4B | FE7 | 103.0° | 103.0° |
| S1 | FE8 | S3B | S4B | 121.1° | 121.1° |
| FE8 | S1 | FE4 | FE6 | 83.6° | 83.6° |
| FE8 | S1 | FE4 | FE2 | 128.1° | 128.1° |
| FE8 | S1 | FE6 | S2B | 74.3° | 74.3° |
| FE8 | S1 | FE6 | FE2 | 147.5° | 147.5° |
| FE8 | S1 | FE4 | S4A | 150.2° | 150.2° |
| FE8 | S1 | FE2 | S4A | 117.1° | 117.1° |
| S1 | FE8 | S3B | FE7 | 110.8° | 110.8° |
| FE5 | S2B | FE6 | S3B | 83.8° | 83.8° |
| FE5 | S2B | FE7 | FE6 | 76.4° | 76.4° |
| S2B | FE5 | S4B | FE7 | 35.0° | 35.0° |
| S2B | FE5 | S4B | FE8 | 112.2° | 112.2° |
| S2B | FE5 | S1 | FE4 | 140.3° | 140.3° |
| S2B | FE5 | S1 | FE2 | 143.4° | 143.4° |
| FE5 | S2B | FE7 | S3B | 64.2° | 64.2° |
| FE5 | S4B | FE7 | FE8 | 63.8° | 63.8° |
| FE5 | S4B | FE8 | S3B | 102.4° | 102.4° |
| S4B | FE5 | S1 | FE4 | 113.5° | 113.5° |
| S4B | FE5 | S2B | FE6 | 110.5° | 110.5° |
| S4B | FE5 | S1 | FE6 | 93.8° | 93.8° |
| S4B | FE5 | S1 | FE2 | 110.4° | 110.4° |
| FE5 | S4B | FE7 | S3B | 73.5° | 73.5° |
| S3B | FE6 | S2B | FE7 | 13.2° | 13.2° |
| FE6 | S3B | FE7 | S4B | 88.8° | 88.8° |
| FE6 | S3B | FE8 | FE7 | 76.8° | 76.8° |
| FE6 | S3B | FE8 | S4B | 87.1° | 87.1° |
| S3B | FE6 | S1 | FE4 | 131.7° | 131.7° |
| S3B | FE6 | S2B | S1 | 93.4° | 93.4° |
| S3B | FE6 | S1 | FE2 | 117.7° | 117.7° |
| S2B | FE7 | S4B | S3B | 100.6° | 100.6° |
| S2B | FE7 | S3B | FE8 | 65.5° | 65.5° |
| S2B | FE7 | S4B | FE8 | 90.9° | 90.9° |
| FE7 | S2B | FE6 | S1 | 106.6° | 106.6° |
| S4B | FE7 | S3B | FE8 | 10.5° | 10.5° |
| S4B | FE7 | S2B | FE6 | 110.6° | 110.6° |
| S3B | FE8 | S1 | FE4 | 160.8° | 160.8° |
| FE8 | S3B | FE6 | S2B | 63.5° | 63.5° |
| S3B | FE8 | S1 | FE2 | 125.5° | 125.5° |
| S4B | FE8 | S1 | FE4 | 43.0° | 43.0° |
| S4B | FE8 | S1 | FE6 | 84.9° | 84.9° |
| S4B | FE8 | S1 | FE2 | 116.8° | 116.8° |
| FE4 | S1 | FE6 | S2B | 27.6° | 27.6° |
| FE4 | S1 | FE6 | FE2 | 110.6° | 110.6° |
| FE4 | S1 | FE2 | S4A | 21.9° | 21.9° |
| S2B | FE6 | S1 | FE2 | 138.2° | 138.2° |
| FE6 | S1 | FE4 | S4A | 126.2° | 126.2° |
| FE6 | S1 | FE2 | S4A | 106.6° | 106.6° |
| S1 | FE6 | S3B | FE7 | 104.9° | 104.9° |
