global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   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
SF3      SF3 'FE4-S3 CLUSTER                      ' non-polymer         9   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SF3
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SF3           FE7    FE   FE        0.000      2.881   -1.357    0.385
 SF3           S2     S    ST        0.000      1.788    0.518    0.088
 SF3           HS2    H    H         0.000      2.160    0.549   -1.088
 SF3           FE4    FE   FE        0.000      0.579    2.318   -0.247
 SF3           S3     S    ST        0.000     -1.151    1.078    0.285
 SF3           HS3    H    H         0.000     -1.636    1.271   -0.832
 SF3           FE3    FE   FE        0.000     -2.723   -0.389    0.719
 SF3           FE1    FE   FE        0.000      0.006   -0.614   -0.505
 SF3           S1     S    S2        0.000     -1.933   -1.523   -0.984
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 SF3      FE7    n/a    S2     START
 SF3      S2     FE7    FE4    .
 SF3      HS2    S2     .      .
 SF3      FE4    S2     S3     .
 SF3      S3     FE4    FE1    .
 SF3      HS3    S3     .      .
 SF3      FE3    S3     .      .
 SF3      FE1    S3     S1     .
 SF3      S1     FE1    .      END
 SF3      FE1    S2     .    ADD
 SF3      FE3    S1     .    ADD
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
 SF3      S1     FE1       single      2.235    0.020
 SF3      FE1    S2        single      2.135    0.020
 SF3      FE1    S3        single      2.135    0.020
 SF3      FE3    S1        single      2.235    0.020
 SF3      FE3    S3        single      2.135    0.020
 SF3      FE4    S2        single      2.135    0.020
 SF3      S3     FE4       single      2.135    0.020
 SF3      S2     FE7       single      2.135    0.020
 SF3      HS2    S2        single      1.234    0.020
 SF3      HS3    S3        single      1.234    0.020
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
 SF3      FE7    S2     HS2     109.500    3.000
 SF3      FE7    S2     FE4     109.500    3.000
 SF3      FE7    S2     FE1     109.500    3.000
 SF3      HS2    S2     FE4     109.500    3.000
 SF3      HS2    S2     FE1     109.500    3.000
 SF3      FE4    S2     FE1     109.500    3.000
 SF3      S2     FE4    S3       90.000    3.000
 SF3      FE4    S3     HS3     109.500    3.000
 SF3      FE4    S3     FE3     109.500    3.000
 SF3      FE4    S3     FE1     109.500    3.000
 SF3      HS3    S3     FE3     109.500    3.000
 SF3      HS3    S3     FE1     109.500    3.000
 SF3      FE3    S3     FE1     109.500    3.000
 SF3      S3     FE3    S1       90.000    3.000
 SF3      S3     FE1    S1       90.000    3.000
 SF3      S3     FE1    S2       90.000    3.000
 SF3      S1     FE1    S2      180.000    3.000
 SF3      FE1    S1     FE3      86.251    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
 SF3      var_1    FE1    S2     FE4    S3         0.000   20.000   1
 SF3      var_2    FE3    S3     FE4    S2         0.000   20.000   1
 SF3      var_3    FE4    S3     FE3    S1         0.000   20.000   1
 SF3      var_4    FE1    S1     FE3    S3         0.000   20.000   1
 SF3      var_5    FE4    S3     FE1    S1      -151.327   20.000   1
 SF3      var_6    S3     FE1    S2     FE7      151.081   20.000   1
 SF3      var_7    S3     FE1    S1     FE3      -28.893   20.000   1
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
 SF3      chir_01  FE3    S3     .      S1        cross1
 SF3      chir_02  FE4    S2     .      S3        cross1
# ------------------------------------------------------
