FNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | S4 | sing | 2.24Å | 1.96Å | |
| FE | C1 | sing | 1.81Å | 1.85Å | |
| FE | C2 | sing | 1.81Å | 1.86Å | |
| FE | C3 | sing | 1.81Å | 1.83Å | |
| FE | S4 | sing | 2.33Å | 2.23Å | |
| C1 | O1 | trip | 1.22Å | 1.11Å | |
| C2 | O2 | trip | 1.22Å | 1.13Å | |
| C3 | O3 | trip | 1.22Å | 1.13Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | S4 | FE | 90.1° | 84.1° |
| C1 | FE | C2 | 91.7° | 93.0° |
| C1 | FE | C3 | 92.4° | 92.7° |
| C1 | FE | S4 | 175.8° | 92.5° |
| FE | C1 | O1 | 157.2° | 180.0° |
| C2 | FE | C3 | 90.9° | 92.9° |
| C2 | FE | S4 | 87.1° | 172.0° |
| FE | C2 | O2 | 159.1° | 179.9° |
| C3 | FE | S4 | 91.6° | 92.5° |
| FE | C3 | O3 | 162.2° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | S4 | FE | C1 | 68.6° | 74.6° |
| NI | S4 | FE | C2 | 143.0° | 59.1° |
| NI | S4 | FE | C3 | 126.2° | 167.5° |
| C1 | FE | C2 | C3 | 92.4° | 92.9° |
| C1 | FE | C2 | S4 | 176.0° | 133.7° |
| C1 | FE | C3 | S4 | 178.9° | 92.7° |
| C1 | FE | C2 | O2 | 120.4° | 73.0° |
| C1 | FE | C3 | O3 | 134.6° | 84.7° |
| C2 | FE | C3 | S4 | 87.1° | 174.2° |
| C2 | FE | C1 | O1 | 37.7° | 82.5° |
| C2 | FE | C3 | O3 | 133.6° | 177.8° |
| C3 | FE | C1 | O1 | 53.3° | 175.6° |
| C3 | FE | C2 | O2 | 28.0° | 165.9° |
| S4 | FE | C1 | O1 | 111.9° | 91.7° |
| S4 | FE | C2 | O2 | 63.6° | 60.7° |
| S4 | FE | C3 | O3 | 46.5° | 8.0° |
