# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
FS1     FS1     "IRON/SULFUR CLUSTER"     NON-POLYMER     1     0     .     
data_comp_FS1
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
FS1     FE        FE          0.00   13.8060   -0.3800    2.5830
FS1     S1        S          -2.00   13.7960   -1.5290    4.6380
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
FS1     FE        S1        DOUB      2.340     0.04      2.340     0.04      
loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
FS1     acedrg                  300               "dictionary generator"                  
FS1     acedrg_database       12                  "data source"                           
FS1     rdkit                2019.09.1            "Chemoinformatics tool"                 
