NFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | S4 | sing | 2.48Å | 2.17Å | |
| FE | C1 | doub | 1.68Å | 1.82Å | |
| FE | C2 | doub | 1.68Å | 1.93Å | |
| FE | S3 | sing | 2.19Å | 2.11Å | |
| FE | S4 | sing | 2.19Å | 2.22Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| S3 | O3 | sing | 1.52Å | 1.60Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | S4 | FE | 71.1° | 100.0° |
| C1 | FE | C2 | 85.5° | 120.0° |
| C1 | FE | S3 | 82.6° | 90.0° |
| C1 | FE | S4 | 157.0° | 90.0° |
| FE | C1 | O1 | 152.4° | 179.9° |
| C2 | FE | S3 | 85.0° | 90.0° |
| C2 | FE | S4 | 95.4° | 90.0° |
| FE | C2 | O2 | 153.7° | 179.9° |
| S3 | FE | S4 | 74.7° | 180.0° |
| FE | S3 | O3 | 167.6° | 100.0° |
| S3 | O3 | HO3 | 167.6° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | S4 | FE | C1 | 131.6° | 180.0° |
| NI | S4 | FE | C2 | 137.1° | 60.0° |
| NI | S4 | FE | S3 | 139.6° | 167.8° |
| C1 | FE | C2 | S3 | 82.9° | 90.0° |
| C1 | FE | C2 | S4 | 157.0° | 90.0° |
| C1 | FE | S3 | S4 | 176.9° | 12.2° |
| C1 | FE | C2 | O2 | 95.3° | 111.2° |
| C1 | FE | S3 | O3 | 145.1° | 180.0° |
| C2 | FE | S3 | S4 | 97.0° | 132.2° |
| C2 | FE | C1 | O1 | 74.0° | 36.4° |
| C2 | FE | S3 | O3 | 128.8° | 60.0° |
| S3 | FE | C1 | O1 | 11.6° | 53.7° |
| S3 | FE | C2 | O2 | 12.4° | 21.2° |
| FE | S3 | O3 | HO3 | 179.8° | 180.0° |
| S4 | FE | C1 | O1 | 19.3° | 126.3° |
| S4 | FE | C2 | O2 | 61.6° | 158.8° |
| S4 | FE | S3 | O3 | 31.8° | 167.7° |
