NFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | O4 | sing | 2.03Å | 1.63Å | |
| FE | C3 | sing | 1.80Å | 1.70Å | |
| FE | C2 | sing | 1.80Å | 1.91Å | |
| FE | C1 | sing | 1.80Å | 1.87Å | |
| FE | O4 | sing | 2.03Å | 1.98Å | |
| C3 | O3 | trip | 1.22Å | 1.18Å | |
| C2 | N2 | trip | 1.25Å | 1.16Å | |
| O1 | C1 | trip | 1.22Å | 1.17Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | O4 | FE | 94.7° | 78.2° |
| C3 | FE | C2 | 87.4° | 90.0° |
| C3 | FE | C1 | 94.7° | 90.0° |
| C3 | FE | O4 | 174.6° | 180.0° |
| FE | C3 | O3 | 176.6° | 180.0° |
| C2 | FE | C1 | 91.4° | 90.0° |
| C2 | FE | O4 | 87.3° | 90.0° |
| FE | C2 | N2 | 179.7° | 179.9° |
| C1 | FE | O4 | 85.5° | 90.0° |
| FE | C1 | O1 | 177.0° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | O4 | FE | C3 | 136.3° | 33.1° |
| NI | O4 | FE | C2 | 137.2° | 103.1° |
| NI | O4 | FE | C1 | 131.2° | 166.8° |
| C3 | FE | C2 | C1 | 94.7° | 90.0° |
| C3 | FE | C2 | O4 | 179.9° | 180.0° |
| C3 | FE | C1 | O4 | 174.6° | 180.0° |
| C3 | FE | C2 | N2 | 50.7° | 106.5° |
| C3 | FE | C1 | O1 | 118.1° | 40.3° |
| C2 | FE | C1 | O4 | 87.1° | 90.0° |
| C2 | FE | C3 | O3 | 45.6° | 37.9° |
| C2 | FE | C1 | O1 | 154.5° | 130.3° |
| C1 | FE | C3 | O3 | 45.6° | 52.1° |
| C1 | FE | C2 | N2 | 44.0° | 16.4° |
| O4 | FE | C3 | O3 | 46.5° | 174.1° |
| O4 | FE | C2 | N2 | 129.4° | 73.6° |
| O4 | FE | C1 | O1 | 67.3° | 139.7° |
