# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug 17 11:11:46 2017
#
#   Final geometry file: f4s_3ayx.pdb
#   Random seed: 3628800
#   SMILES string: [Fe]|1|2|S3[Fe]S|1[Fe]S|2[Fe]3
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
F4S        F4S 'None                     ' ligand 7 7 .
2017-08-17 2017-08-17
;
CIF prepared directly in eLBOW
;
#
data_comp_F4S
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
F4S         S1     S   S3     0    .       3.1460  -19.7560   12.8220
F4S        FE1     FE  FE     0    .       2.3150  -17.8760   11.7520
F4S         S2     S   S3     0    .       0.4140  -18.5240   10.6700
F4S        FE2     FE  FE     0    .       0.8750  -19.9660   12.4200
F4S         S3     S   S3     0    .      -0.1860  -19.0280   14.2090
F4S        FE3     FE  FE     0    .      -1.1660  -18.0890   12.2840
F4S        FE4     FE  FE     0    .       2.1330  -18.4780   14.4530
#
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
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
F4S   S1     FE1    aromatic      2.317 0.020     2.317
F4S   S1     FE2    aromatic      2.316 0.020     2.316
F4S   S1     FE4    single        2.306 0.020     2.306
F4S  FE1      S2    aromatic      2.281 0.020     2.281
F4S   S2     FE2    aromatic      2.314 0.020     2.314
F4S   S2     FE3    single        2.300 0.020     2.300
F4S  FE2      S3    single        2.282 0.020     2.282
F4S   S3     FE3    aromatic      2.355 0.020     2.355
F4S   S3     FE4    aromatic      2.396 0.020     2.396
#
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
F4S  FE4      S1     FE2           75.07 3.000
F4S  FE4      S1     FE1           73.71 3.000
F4S  FE2      S1     FE1           69.01 3.000
F4S   S2     FE1      S1          106.70 3.000
F4S  FE3      S2     FE2           73.98 3.000
F4S  FE3      S2     FE1          100.71 3.000
F4S  FE2      S2     FE1           69.65 3.000
F4S   S3     FE2      S2          104.13 3.000
F4S   S3     FE2      S1          106.42 3.000
F4S   S2     FE2      S1          105.67 3.000
F4S  FE4      S3     FE3          113.23 3.000
F4S  FE4      S3     FE2           73.99 3.000
F4S  FE3      S3     FE2           73.53 3.000
F4S   S3     FE3      S2          102.26 3.000
F4S   S3     FE4      S1          103.06 3.000
#
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
F4S Var_01        FE2      S2     FE1      S1           23.06  30.0 1
F4S Var_02        FE1      S2     FE2      S1          -22.95  30.0 1
F4S Var_03        FE3      S3     FE2      S1          130.21  30.0 1
F4S Var_04        FE2      S3     FE4      S1           -9.25  30.0 1
F4S Var_05         S2     FE2      S1     FE1           22.67  30.0 1
F4S Var_06        FE2      S1     FE1      S2          -23.14  30.0 1
