#
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
SF4   SF4 'Iron/sulfur cluster' Ion/Group/Compound     8   8 .
2009-09-01 2016-11-14
;
CIF prepared directly in eLBOW and used geometry from CSD
;
#
data_comp_SF4
#
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
SF4        FE1     FE  FE     0    .      16.2190   -0.9470   41.5710
SF4        FE2     FE  FE     0    .      14.9120    1.3570   42.1980
SF4        FE3     FE  FE     0    .      17.2470    0.7470   43.4250
SF4        FE4     FE  FE     0    .      14.9620   -0.7040   43.9540
SF4         S1     S   S      0    .      15.3010    1.5110   44.4140
SF4         S2     S   S      0    .      17.0770   -1.5320   43.5500
SF4         S3     S   S      0    .      13.9710   -0.7190   41.9620
SF4         S4     S   S      0    .      16.9920    1.1960   41.2660
#
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
SF4  FE1      S2    single        2.28 0.03     2.28
SF4  FE1      S3    single        2.28 0.03     2.28
SF4  FE1      S4    single        2.28 0.03     2.28
SF4  FE2      S1    single        2.28 0.03     2.28
SF4  FE2      S3    single        2.28 0.03     2.28
SF4  FE2      S4    single        2.28 0.03     2.28
SF4  FE3      S1    single        2.28 0.03     2.28
SF4  FE3      S2    single        2.28 0.03     2.28
SF4  FE3      S4    single        2.28 0.03     2.28
SF4  FE4      S1    single        2.28 0.03     2.28
SF4  FE4      S2    single        2.28 0.03     2.28
SF4  FE4      S3    single        2.28 0.03     2.28
#
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
SF4   S4     FE1      S3          104.1 1.5
SF4   S4     FE1      S2          104.1 1.5
SF4   S3     FE1      S2          104.1 1.5
SF4   S4     FE2      S3          104.1 1.5
SF4   S4     FE2      S1          104.1 1.5
SF4   S3     FE2      S1          104.1 1.5
SF4   S4     FE3      S2          104.1 1.5
SF4   S4     FE3      S1          104.1 1.5
SF4   S2     FE3      S1          104.1 1.5
SF4   S3     FE4      S2          104.1 1.5
SF4   S3     FE4      S1          104.1 1.5
SF4   S2     FE4      S1          104.1 1.5
SF4  FE4      S1     FE3           73.7 1.5
SF4  FE4      S1     FE2           73.7 1.5
SF4  FE3      S1     FE2           73.7 1.5
SF4  FE4      S2     FE3           73.7 1.5
SF4  FE4      S2     FE1           73.7 1.5
SF4  FE3      S2     FE1           73.7 1.5
SF4  FE4      S3     FE2           73.7 1.5
SF4  FE4      S3     FE1           73.7 1.5
SF4  FE2      S3     FE1           73.7 1.5
SF4  FE3      S4     FE2           73.7 1.5
SF4  FE3      S4     FE1           73.7 1.5
SF4  FE2      S4     FE1           73.7 1.5
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
 SF4      chir_01  FE1     S2      S3     S4         negativ
 SF4      chir_02  FE2     S3      S4     S1         positiv
 SF4      chir_03  FE3     S4      S1     S2         negativ
 SF4      chir_04  FE4     S1      S2     S3         positiv
