EJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | trip | 1.14Å | 1.16Å | |
| C2 | FE | sing | 1.94Å | 1.91Å | |
| FE | C3 | sing | 1.94Å | 1.75Å | |
| FE | C1 | sing | 1.94Å | 1.87Å | |
| C3 | O3 | trip | 1.00Å | 1.13Å | |
| C1 | N1 | trip | 1.14Å | 1.16Å | |
| FE | H | sing | 1.54Å | 1.78Å | |
| NI | H | sing | 1.70Å | 1.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C2 | FE | 177.0° | 180.0° |
| C2 | FE | C3 | 88.0° | 109.5° |
| C2 | FE | C1 | 91.8° | 109.5° |
| C2 | FE | H | 88.5° | 109.5° |
| C3 | FE | C1 | 95.0° | 109.5° |
| FE | C3 | O3 | 178.0° | 180.0° |
| C3 | FE | H | 174.2° | 109.4° |
| FE | C1 | N1 | 179.0° | 179.9° |
| C1 | FE | H | 80.5° | 109.5° |
| FE | H | NI | 99.5° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C2 | FE | C3 | 126.3° | 51.0° |
| N2 | C2 | FE | C1 | 31.4° | 69.0° |
| N2 | C2 | FE | H | 49.1° | 171.0° |
| C2 | FE | C3 | C1 | 91.6° | 120.0° |
| C2 | FE | C3 | H | 52.6° | 120.0° |
| C2 | FE | C1 | H | 88.2° | 120.0° |
| C2 | FE | C3 | O3 | 28.9° | 60.0° |
| C2 | FE | C1 | N1 | 18.1° | 44.3° |
| C2 | FE | H | NI | 129.7° | 60.0° |
| C3 | FE | C1 | H | 176.3° | 120.0° |
| C3 | FE | C1 | N1 | 106.3° | 75.8° |
| C3 | FE | H | NI | 177.7° | 180.0° |
| C1 | FE | C3 | O3 | 120.5° | 60.0° |
| C1 | FE | H | NI | 138.3° | 60.0° |
| O3 | C3 | FE | H | 81.5° | 180.0° |
| N1 | C1 | FE | H | 70.0° | 164.3° |
