NFR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | FE | sing | 2.64Å | 2.57Å | |
| FE | C3 | sing | 1.94Å | 1.80Å | |
| FE | C2 | sing | 1.94Å | 1.99Å | |
| FE | C1 | sing | 1.94Å | 2.03Å | |
| C3 | O3 | doub | 1.21Å | 1.11Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | N2 | trip | 1.14Å | 1.13Å | |
| O1 | C1 | doub | 1.21Å | 1.12Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | FE | C3 | 147.7° | 180.0° |
| NI | FE | C2 | 109.3° | 90.0° |
| NI | FE | C1 | 109.1° | 90.0° |
| C3 | FE | C2 | 89.5° | 90.0° |
| C3 | FE | C1 | 95.3° | 89.9° |
| FE | C3 | O3 | 173.9° | 120.0° |
| FE | C3 | H3 | 170.2° | 120.0° |
| C2 | FE | C1 | 92.8° | 179.9° |
| FE | C2 | N2 | 169.8° | 180.0° |
| FE | C1 | O1 | 174.7° | 120.0° |
| FE | C1 | H1 | 173.5° | 120.1° |
| O3 | C3 | H3 | 15.9° | 120.0° |
| O1 | C1 | H1 | 11.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | FE | C3 | C2 | 127.4° | 132.3° |
| NI | FE | C3 | C1 | 139.8° | 47.7° |
| NI | FE | C2 | C1 | 111.4° | 159.4° |
| NI | FE | C3 | O3 | 156.0° | 177.2° |
| NI | FE | C3 | H3 | 24.1° | 2.7° |
| NI | FE | C2 | N2 | 158.3° | 1.2° |
| NI | FE | C1 | O1 | 29.8° | 44.9° |
| NI | FE | C1 | H1 | 150.3° | 134.9° |
| C3 | FE | C2 | C1 | 95.3° | 20.6° |
| FE | C3 | O3 | H3 | 179.9° | 179.9° |
| C3 | FE | C2 | N2 | 5.0° | 178.9° |
| C3 | FE | C1 | O1 | 171.5° | 135.1° |
| C3 | FE | C1 | H1 | 8.3° | 45.1° |
| C2 | FE | C3 | O3 | 76.6° | 44.9° |
| C2 | FE | C3 | H3 | 103.3° | 135.0° |
| C2 | FE | C1 | O1 | 81.8° | 114.5° |
| C2 | FE | C1 | H1 | 98.1° | 65.7° |
| C1 | FE | C3 | O3 | 16.2° | 135.1° |
| C1 | FE | C3 | H3 | 163.9° | 45.0° |
| C1 | FE | C2 | N2 | 90.3° | 160.5° |
| FE | C1 | O1 | H1 | 179.9° | 179.8° |
