NWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE | C1 | sing | 1.94Å | 1.88Å | |
| FE | C2 | sing | 1.94Å | 1.91Å | |
| FE | C3 | sing | 1.94Å | 1.75Å | |
| C1 | N1 | trip | 1.14Å | 1.17Å | |
| C2 | N2 | trip | 1.14Å | 1.15Å | |
| C3 | O3 | sing | 1.43Å | 1.15Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| 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) |
| C1 | FE | C2 | 92.2° | 109.5° |
| C1 | FE | C3 | 94.8° | 109.5° |
| FE | C1 | N1 | 178.8° | 180.0° |
| C1 | FE | H | 81.0° | 109.5° |
| C2 | FE | C3 | 87.7° | 109.5° |
| FE | C2 | N2 | 176.8° | 179.9° |
| C2 | FE | H | 89.0° | 109.5° |
| FE | C3 | O3 | 178.0° | 109.5° |
| FE | C3 | H1 | 90.6° | 109.5° |
| FE | C3 | H2 | 90.6° | 109.5° |
| C3 | FE | H | 174.6° | 109.5° |
| O3 | C3 | H1 | 90.6° | 109.5° |
| O3 | C3 | H2 | 90.6° | 109.5° |
| C3 | O3 | H3 | 109.5° | 114.0° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| FE | H | NI | 99.7° | 180.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | FE | C2 | C3 | 94.7° | 120.0° |
| C1 | FE | C2 | H | 81.0° | 120.0° |
| C1 | FE | C3 | H | 39.6° | 120.0° |
| C1 | FE | C2 | N2 | 87.2° | 168.4° |
| C1 | FE | C3 | O3 | 43.5° | 60.0° |
| C1 | FE | C3 | H1 | 81.7° | 60.0° |
| C1 | FE | C3 | H2 | 168.8° | 180.0° |
| C1 | FE | H | NI | 138.1° | 60.0° |
| C2 | FE | C3 | H | 52.4° | 120.0° |
| C2 | FE | C1 | N1 | 159.4° | 57.8° |
| C2 | FE | C3 | O3 | 48.5° | 60.0° |
| C2 | FE | C3 | H1 | 173.7° | 180.0° |
| C2 | FE | C3 | H2 | 76.8° | 60.0° |
| C2 | FE | H | NI | 129.5° | 60.0° |
| C3 | FE | C1 | N1 | 112.7° | 177.8° |
| C3 | FE | C2 | N2 | 7.5° | 48.4° |
| FE | C3 | O3 | H1 | 125.3° | 120.0° |
| FE | C3 | O3 | H2 | 125.2° | 120.0° |
| FE | C3 | H1 | H2 | 90.8° | 120.0° |
| FE | C3 | O3 | H3 | 180.0° | 179.9° |
| C3 | FE | H | NI | 178.1° | 180.0° |
| N1 | C1 | FE | H | 70.8° | 62.2° |
| N2 | C2 | FE | H | 168.2° | 71.6° |
| O3 | C3 | H1 | H2 | 90.8° | 120.0° |
| O3 | C3 | FE | H | 4.0° | 180.0° |
| H1 | C3 | O3 | H3 | 54.7° | 59.9° |
| H1 | C3 | FE | H | 121.3° | 60.0° |
| H2 | C3 | O3 | H3 | 54.8° | 60.0° |
| H2 | C3 | FE | H | 129.2° | 60.0° |
