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
FS2 FS2 "FE-S-O HYBRID CLUSTER" NON-POLYMER 1 0 .

data_comp_FS2
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
FS2 FE5 FE FE 0  0.628  0.620  1.126
FS2 FE6 FE FE 0  0.407  -0.048 0.337
FS2 FE7 FE FE 0  1.960  -1.960 -0.937
FS2 FE8 FE FE 0  0.706  0.106  -0.309
FS2 S5  S  S  -2 -0.363 -1.240 2.172
FS2 S6  S  S  -2 -0.844 1.808  -0.272
FS2 O8  O  O  -2 -0.709 -1.183 -0.870
FS2 O9  O  O  -2 1.296  -3.015 -2.487
FS2 O1  O  O  -2 1.720  -0.280 -1.977

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
FS2 FE5 S5 SING 2.33 0.06 2.33 0.06
FS2 FE5 S6 SING 2.33 0.06 2.33 0.06
FS2 FE6 S5 SING 2.33 0.04 2.33 0.04
FS2 FE6 S6 SING 2.33 0.04 2.33 0.04
FS2 FE6 O8 SING 2.0  0.09 2.0  0.09
FS2 FE7 O9 SING 1.99 0.13 1.99 0.13
FS2 FE7 O1 SING 1.99 0.13 1.99 0.13
FS2 FE8 S6 SING 2.3  0.09 2.3  0.09
FS2 FE8 O8 SING 1.99 0.13 1.99 0.13
FS2 FE8 O1 SING 1.99 0.13 1.99 0.13

loop_
_acedrg_chem_comp_description_generator.comp_id
_acedrg_chem_comp_description_generator.program_name
_acedrg_chem_comp_description_generator.program_version
_acedrg_chem_comp_description_generator.descriptor
FS2 acedrg          298 "dictionary generator"
FS2 acedrg_database 12  "data source"

loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
FS2 metalCoord 0.1.41 'metal coordination analysis'
FS2 servalcat  0.4.83 'optimization tool'

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
FS2 S5 FE5 S6 109.471 5.0
FS2 S5 FE6 O8 90.0    5.0
FS2 S5 FE6 S6 119.999 5.0
FS2 O8 FE6 S6 90.0    5.0
FS2 O9 FE7 O1 90.0    5.0
FS2 O1 FE8 S6 120.001 5.0
FS2 O1 FE8 O8 90.0    5.0
FS2 S6 FE8 O8 90.0    5.0
