FEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE | O1 | sing | 1.79Å | 2.07Å | |
| FE | O2 | sing | 1.79Å | 2.06Å | |
| FE | O3 | sing | 1.79Å | 2.17Å | |
| O1 | HO11 | sing | 1.73Å | 0.95Å | |
| O1 | HO12 | sing | 0.97Å | 0.95Å | |
| O2 | HO21 | sing | 1.72Å | 0.95Å | |
| O2 | HO22 | sing | 0.97Å | 0.95Å | |
| O3 | HO31 | sing | 1.70Å | 0.95Å | |
| O3 | HO32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | FE | O2 | 90.3° | 109.5° |
| O1 | FE | O3 | 92.3° | 109.5° |
| FE | O1 | HO11 | 109.5° | 8.8° |
| FE | O1 | HO12 | 109.5° | 106.8° |
| O2 | FE | O3 | 72.8° | 109.5° |
| FE | O2 | HO21 | 109.5° | 8.7° |
| FE | O2 | HO22 | 109.5° | 106.9° |
| FE | O3 | HO31 | 109.5° | 8.6° |
| FE | O3 | HO32 | 109.5° | 106.8° |
| HO11 | O1 | HO12 | 109.5° | 110.7° |
| HO21 | O2 | HO22 | 109.5° | 110.6° |
| HO31 | O3 | HO32 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | FE | O2 | O3 | 92.3° | 120.0° |
| FE | O1 | HO11 | HO12 | 120.0° | 64.4° |
| O1 | FE | O2 | HO21 | 180.0° | 63.5° |
| O1 | FE | O2 | HO22 | 60.0° | 180.0° |
| O1 | FE | O3 | HO31 | 180.0° | 61.8° |
| O1 | FE | O3 | HO32 | 60.0° | 180.0° |
| O2 | FE | O1 | HO11 | 180.0° | 61.7° |
| O2 | FE | O1 | HO12 | 60.0° | 180.0° |
| FE | O2 | HO21 | HO22 | 120.0° | 66.2° |
| O2 | FE | O3 | HO31 | 90.4° | 58.3° |
| O2 | FE | O3 | HO32 | 29.6° | 60.0° |
| O3 | FE | O1 | HO11 | 107.2° | 58.3° |
| O3 | FE | O1 | HO12 | 12.8° | 60.0° |
| O3 | FE | O2 | HO21 | 87.7° | 56.6° |
| O3 | FE | O2 | HO22 | 152.3° | 59.9° |
| FE | O3 | HO31 | HO32 | 120.0° | 64.4° |
