NFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NI | O4 | sing | 2.05Å | 1.79Å | |
| FE | C3 | sing | 1.80Å | 1.87Å | |
| FE | C2 | sing | 1.80Å | 1.87Å | |
| FE | C1 | sing | 1.80Å | 1.89Å | |
| FE | O4 | sing | 2.03Å | 2.17Å | |
| C3 | O3 | trip | 1.22Å | 1.06Å | |
| C2 | N2 | trip | 1.25Å | 1.16Å | |
| O1 | C1 | trip | 1.22Å | 1.18Å | |
| O4 | O5 | sing | 1.36Å | 1.73Å | |
| H2 | O5 | sing | 0.87Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NI | O4 | FE | 92.5° | 133.2° |
| NI | O4 | O5 | 71.9° | 109.5° |
| C3 | FE | C2 | 85.5° | 90.0° |
| C3 | FE | C1 | 94.7° | 90.0° |
| C3 | FE | O4 | 174.1° | 180.0° |
| FE | C3 | O3 | 172.9° | 180.0° |
| C2 | FE | C1 | 91.9° | 90.0° |
| C2 | FE | O4 | 88.7° | 90.0° |
| FE | C2 | N2 | 177.8° | 180.0° |
| C1 | FE | O4 | 86.5° | 90.0° |
| FE | C1 | O1 | 179.5° | 180.0° |
| FE | O4 | O5 | 149.7° | 109.5° |
| O4 | O5 | H2 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NI | O4 | FE | C3 | 132.5° | 79.5° |
| NI | O4 | FE | C2 | 142.3° | 32.6° |
| NI | O4 | FE | C1 | 125.6° | 122.6° |
| NI | O4 | FE | O5 | 57.3° | 144.9° |
| NI | O4 | O5 | H2 | 180.0° | 125.2° |
| C3 | FE | C2 | C1 | 94.5° | 90.0° |
| C3 | FE | C2 | O4 | 179.0° | 180.0° |
| C3 | FE | C1 | O4 | 174.2° | 180.0° |
| C3 | FE | C2 | N2 | 114.8° | 45.3° |
| C3 | FE | C1 | O1 | 142.9° | 125.5° |
| C3 | FE | O4 | O5 | 75.2° | 65.4° |
| C2 | FE | C1 | O4 | 88.6° | 90.0° |
| C2 | FE | C3 | O3 | 136.6° | 67.2° |
| C2 | FE | C1 | O1 | 131.5° | 35.5° |
| C2 | FE | O4 | O5 | 85.0° | 177.5° |
| C1 | FE | C3 | O3 | 45.0° | 22.8° |
| C1 | FE | C2 | N2 | 20.3° | 44.7° |
| C1 | FE | O4 | O5 | 177.0° | 92.5° |
| O4 | FE | C3 | O3 | 146.4° | 179.2° |
| O4 | FE | C2 | N2 | 66.2° | 134.7° |
| O4 | FE | C1 | O1 | 42.9° | 54.6° |
| FE | O4 | O5 | H2 | 117.8° | 28.4° |
