# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Feb 18 12:09:27 2016
#
#   Final geometry file: 4u9h_f3s.pdb
#   Random seed: 3628800
#   SMILES string: S1[Fe]|2S[Fe]3S|2[Fe]1S3
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Thu Nov  1 14:55:38 2018
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
F3S F3S 'None ' ligand 7 7 . 
2016-02-18 2018-11-01
;
CIF prepared directly in eLBOW
Edited in REEL for chiral and better order of atom names
;
#
data_comp_F3S
#
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
F3S         FE1    FE  FE    0     .        -36.7440  -10.7330   10.6830
F3S         FE3    FE  FE    0     .        -36.9320   -8.7940   12.5680
F3S         FE4    FE  FE    0     .        -34.8430  -10.5140   12.5870
F3S         S4     S   S2    0     .        -37.3730   -8.6100   10.3930
F3S         S3     S   S2    0     .        -34.4830  -11.0280   10.4120
F3S         S2     S   S3    0     .        -37.0670  -11.0590   12.9440
F3S         S1     S   S2    0     .        -34.7520   -8.3090   13.0650
#
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
F3S   FE1     S4    single        2.233 0.02   2.233
F3S   FE1     S3    single        2.296 0.02   2.296
F3S   FE1     S2    aromatic      2.307 0.02   2.307
F3S   FE3     S4    single        2.227 0.02   2.227
F3S   FE3     S2    aromatic      2.300 0.02   2.3
F3S   FE3     S1    single        2.288 0.02   2.288
F3S   FE4     S3    single        2.264 0.02   2.264
F3S   FE4     S2    single        2.317 0.02   2.317
F3S   FE4     S1    single        2.258 0.02   2.258
#
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
F3S   S2      FE1     S3          103.61 3.0
F3S   S2      FE1     S4          102.84 3.0
F3S   S3      FE1     S4          112.59 3.0
F3S   S1      FE3     S2          103.25 3.0
F3S   S1      FE3     S4          112.54 3.0
F3S   S2      FE3     S4          103.26 3.0
F3S   S1      FE4     S2          103.63 3.0
F3S   S1      FE4     S3          114.75 3.0
F3S   S2      FE4     S3          104.31 3.0
F3S   FE3     S4      FE1          74.86 3.0
F3S   FE4     S3      FE1          72.59 3.0
F3S   FE4     S2      FE3          71.75 3.0
F3S   FE4     S2      FE1          71.42 3.0
F3S   FE3     S2      FE1          72.09 3.0
F3S   FE4     S1      FE3          73.06 3.0
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
F3S      chir_01  S2  FE1  FE3  FE4     positiv
