NFV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE | C2 | sing | 1.94Å | 1.91Å | |
| FE | O4 | sing | 1.79Å | 1.99Å | |
| C1 | FE | sing | 1.94Å | 1.57Å | |
| O1 | C1 | trip | 1.21Å | 1.24Å | |
| C2 | N2 | trip | 1.14Å | 1.18Å | |
| C3 | FE | sing | 1.94Å | 1.88Å | |
| N3 | C3 | trip | 1.14Å | 1.17Å | |
| O4 | NI | sing | 2.00Å | 1.88Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | FE | O4 | 88.0° | 109.5° |
| C2 | FE | C1 | 88.8° | 109.5° |
| FE | C2 | N2 | 178.7° | 179.9° |
| C2 | FE | C3 | 92.5° | 109.5° |
| O4 | FE | C1 | 176.7° | 109.4° |
| O4 | FE | C3 | 88.0° | 109.5° |
| FE | O4 | NI | 102.2° | 114.0° |
| FE | C1 | O1 | 176.8° | 120.0° |
| C1 | FE | C3 | 92.9° | 109.5° |
| FE | C3 | N3 | 178.6° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | FE | O4 | C1 | 14.2° | 120.0° |
| C2 | FE | O4 | C3 | 92.5° | 120.0° |
| C2 | FE | C1 | C3 | 92.4° | 120.0° |
| C2 | FE | C1 | O1 | 21.6° | 60.0° |
| C2 | FE | C3 | N3 | 168.0° | 100.1° |
| C2 | FE | O4 | NI | 149.0° | 60.0° |
| O4 | FE | C1 | C3 | 106.6° | 120.0° |
| O4 | FE | C1 | O1 | 35.8° | 180.0° |
| O4 | FE | C2 | N2 | 146.7° | 98.5° |
| O4 | FE | C3 | N3 | 104.1° | 139.9° |
| C1 | FE | C2 | N2 | 32.5° | 21.5° |
| C1 | FE | C3 | N3 | 79.1° | 19.9° |
| C1 | FE | O4 | NI | 134.8° | 180.0° |
| O1 | C1 | FE | C3 | 70.8° | 60.0° |
| N2 | C2 | FE | C3 | 125.4° | 141.5° |
| C3 | FE | O4 | NI | 118.5° | 60.0° |
