Table 4.
Root mean square deviation (RMSD) between the Quantum Mechanical and the Molecular Mechanical Optimized Structures of Tetrahydrobiopterin, Dioxy-Iron Porphirin Methylthiolate Complex, and Tetramethylthiolate Zn Complex.
| Compound | RMSD a | ||
|---|---|---|---|
| Bond length [nm] | Bond angle [º] | Dihedral angle [°] | |
| BH4 | 0.0013
0.0012 |
0.89
1.57 |
20.6
15.0 |
| O2-Fe-PP-SMe b | 0.0010
0.0010 |
0.98
0.98 |
2.15
2.15 |
| [Zn(MeS)4] 2- c | 0.0036
0.0036 |
4.62
4.62 |
23.20
23.20 |
a
First row: RMSD for parameterized bond lengths, bond angles and dihedral angles; second row: total RMSD.
b
Dioxy-iron porphyrin methylthiolate complex.
c
Tetramethylthiolate Zn complex.