NFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | O4 | sing | 2.00Å | 1.79Å | |
| FE | C3 | sing | 1.94Å | 1.87Å | |
| FE | C2 | sing | 1.94Å | 1.87Å | |
| FE | C1 | sing | 1.94Å | 1.89Å | |
| FE | O4 | sing | 1.79Å | 2.17Å | |
| C3 | O3 | doub | 1.21Å | 1.06Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | N2 | trip | 1.14Å | 1.16Å | |
| O1 | C1 | doub | 1.21Å | 1.18Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O4 | O5 | doub | 1.00Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | O4 | FE | 92.5° | 120.0° |
| NI | O4 | O5 | 71.9° | 120.0° |
| C3 | FE | C2 | 85.5° | 109.5° |
| C3 | FE | C1 | 94.7° | 109.5° |
| C3 | FE | O4 | 174.1° | 109.5° |
| FE | C3 | O3 | 172.9° | 120.0° |
| FE | C3 | H3 | 93.6° | 120.0° |
| C2 | FE | C1 | 91.9° | 109.5° |
| C2 | FE | O4 | 88.7° | 109.5° |
| FE | C2 | N2 | 177.8° | 180.0° |
| C1 | FE | O4 | 86.5° | 109.5° |
| FE | C1 | O1 | 179.5° | 120.0° |
| FE | C1 | H1 | 90.2° | 120.0° |
| FE | O4 | O5 | 149.7° | 120.0° |
| O3 | C3 | H3 | 93.6° | 120.0° |
| O1 | C1 | H1 | 90.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | O4 | FE | C3 | 132.5° | 60.0° |
| NI | O4 | FE | C2 | 142.3° | 60.0° |
| NI | O4 | FE | C1 | 125.6° | 180.0° |
| NI | O4 | FE | O5 | 57.3° | 180.0° |
| C3 | FE | C2 | C1 | 94.5° | 120.0° |
| C3 | FE | C2 | O4 | 179.0° | 120.0° |
| C3 | FE | C1 | O4 | 174.2° | 120.0° |
| FE | C3 | O3 | H3 | 180.0° | 179.9° |
| C3 | FE | C2 | N2 | 114.8° | 105.9° |
| C3 | FE | C1 | O1 | 142.9° | 60.0° |
| C3 | FE | C1 | H1 | 37.1° | 120.0° |
| C3 | FE | O4 | O5 | 75.2° | 120.0° |
| C2 | FE | C1 | O4 | 88.6° | 120.0° |
| C2 | FE | C3 | O3 | 136.6° | 180.0° |
| C2 | FE | C3 | H3 | 43.4° | 0.0° |
| C2 | FE | C1 | O1 | 131.5° | 60.0° |
| C2 | FE | C1 | H1 | 48.5° | 120.0° |
| C2 | FE | O4 | O5 | 85.0° | 120.0° |
| C1 | FE | C3 | O3 | 45.0° | 60.0° |
| C1 | FE | C3 | H3 | 135.0° | 120.0° |
| C1 | FE | C2 | N2 | 20.3° | 134.1° |
| FE | C1 | O1 | H1 | 180.0° | 180.0° |
| C1 | FE | O4 | O5 | 177.0° | 0.0° |
| O4 | FE | C3 | O3 | 146.4° | 60.0° |
| O4 | FE | C3 | H3 | 33.6° | 120.0° |
| O4 | FE | C2 | N2 | 66.2° | 14.1° |
| O4 | FE | C1 | O1 | 42.9° | 180.0° |
| O4 | FE | C1 | H1 | 137.1° | 0.0° |
