NFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE | NI | sing | 2.64Å | 2.59Å | |
| C1 | FE | sing | 1.94Å | 1.90Å | |
| N1 | C1 | trip | 1.14Å | 1.15Å | |
| C2 | FE | sing | 1.94Å | 1.84Å | |
| N2 | C2 | trip | 1.14Å | 1.16Å | |
| C3 | FE | sing | 1.94Å | 1.90Å | |
| O3 | C3 | doub | 1.21Å | 1.21Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | FE | C1 | 147.9° | 109.5° |
| NI | FE | C2 | 109.7° | 109.5° |
| NI | FE | C3 | 113.2° | 109.5° |
| FE | C1 | N1 | 178.8° | 180.0° |
| C1 | FE | C2 | 93.3° | 109.5° |
| C1 | FE | C3 | 87.9° | 109.5° |
| FE | C2 | N2 | 178.8° | 180.0° |
| C2 | FE | C3 | 90.2° | 109.5° |
| FE | C3 | O3 | 179.0° | 120.0° |
| FE | C3 | H3 | 90.5° | 120.0° |
| O3 | C3 | H3 | 90.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | FE | C1 | C2 | 136.7° | 120.0° |
| NI | FE | C1 | C3 | 133.2° | 120.0° |
| NI | FE | C1 | N1 | 151.5° | 136.6° |
| NI | FE | C2 | C3 | 114.8° | 120.0° |
| NI | FE | C2 | N2 | 149.1° | 160.8° |
| NI | FE | C3 | O3 | 50.1° | 60.0° |
| NI | FE | C3 | H3 | 129.9° | 120.0° |
| C1 | FE | C2 | C3 | 87.9° | 120.0° |
| C1 | FE | C2 | N2 | 8.1° | 79.2° |
| C1 | FE | C3 | O3 | 154.8° | 180.0° |
| C1 | FE | C3 | H3 | 25.2° | 0.0° |
| N1 | C1 | FE | C2 | 14.8° | 16.6° |
| N1 | C1 | FE | C3 | 75.3° | 103.5° |
| C2 | FE | C3 | O3 | 61.5° | 60.0° |
| C2 | FE | C3 | H3 | 118.6° | 120.0° |
| N2 | C2 | FE | C3 | 96.1° | 40.9° |
| FE | C3 | O3 | H3 | 180.0° | 180.0° |
