FEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE1 | O | sing | 1.79Å | 1.89Å | |
| FE2 | O | sing | 1.79Å | 1.61Å | |
| FE2 | NA | sing | 1.88Å | 2.12Å | |
| NA | NB | doub | 1.12Å | 1.16Å | |
| NB | NC | doub | 1.12Å | 1.17Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FE1 | O | FE2 | 132.7° | 106.8° |
| O | FE2 | NA | 91.8° | 179.9° |
| FE2 | NA | NB | 123.3° | 120.0° |
| NA | NB | NC | 168.6° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FE1 | O | FE2 | NA | 142.2° | 0.0° |
| O | FE2 | NA | NB | 11.2° | 180.0° |
| FE2 | NA | NB | NC | 99.5° | 90.0° |
