J52
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
FE | C1 | sing | 1.94Å | 1.84Å | |
FE | C2 | sing | 1.94Å | 1.84Å | |
FE | C3 | doub | 1.68Å | 1.87Å | |
NI | C | sing | 2.18Å | 1.74Å | |
C1 | N1 | trip | 1.14Å | 1.18Å | |
C2 | N2 | trip | 1.14Å | 1.17Å | |
C3 | O3 | doub | 1.21Å | 1.17Å | |
C | O | trip | 1.00Å | 1.15Å | |
FE | NI | sing | 2.64Å | 2.70Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | FE | C2 | 91.1° | 109.5° |
C1 | FE | C3 | 91.6° | 109.5° |
FE | C1 | N1 | 177.0° | 180.0° |
C1 | FE | NI | 106.7° | 109.5° |
C2 | FE | C3 | 95.5° | 109.5° |
FE | C2 | N2 | 178.5° | 180.0° |
C2 | FE | NI | 111.4° | 109.5° |
FE | C3 | O3 | 179.0° | 179.9° |
C3 | FE | NI | 146.6° | 109.5° |
NI | C | O | 162.0° | 180.0° |
C | NI | FE | 97.0° | 180.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | FE | C2 | C3 | 91.7° | 120.0° |
C1 | FE | C2 | NI | 108.4° | 120.0° |
C1 | FE | C3 | NI | 124.4° | 120.0° |
C1 | FE | NI | C | 16.2° | 120.0° |
C1 | FE | C2 | N2 | 142.5° | 108.4° |
C1 | FE | C3 | O3 | 172.5° | 56.3° |
C2 | FE | C3 | NI | 144.4° | 120.0° |
C2 | FE | NI | C | 81.8° | 120.0° |
C2 | FE | C1 | N1 | 99.9° | 83.4° |
C2 | FE | C3 | O3 | 81.3° | 176.3° |
C3 | FE | NI | C | 136.7° | 0.0° |
C3 | FE | C1 | N1 | 164.5° | 36.6° |
C3 | FE | C2 | N2 | 125.8° | 11.6° |
N1 | C1 | FE | NI | 12.8° | 156.6° |
N2 | C2 | FE | NI | 34.0° | 131.6° |
O3 | C3 | FE | NI | 63.1° | 63.7° |
O | C | NI | FE | 141.7° | 180.0° |