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
FSF      FSF '4FE-2S-O HYBRID CLUSTER             ' non-polymer         8   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FSF
#
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
 FSF           HS6    H    H         0.000      0.000    0.000    0.000
 FSF           S6     S    ST        0.000     -1.167    0.095   -0.388
 FSF           FE8    FE   FE        0.000     -1.934    1.151   -2.593
 FSF           FE6    FE   FE        0.000     -2.643   -1.563   -0.491
 FSF           S5     S    S2        0.000     -4.310   -0.899    0.814
 FSF           FE5    FE   FE        0.000     -2.963    0.930    0.862
 FSF           O10    O    O2        0.000     -3.093    2.633   -0.147
 FSF           FE7    FE   FE        0.000     -4.468    3.021   -1.800
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
 FSF      HS6    n/a    S6     START
 FSF      S6     HS6    FE5    .
 FSF      FE8    S6     .      .
 FSF      FE6    S6     S5     .
 FSF      S5     FE6    .      .
 FSF      FE5    S6     O10    .
 FSF      O10    FE5    FE7    .
 FSF      FE7    O10    .      END
 FSF      FE5    FE6    .    ADD
 FSF      FE5    S5     .    ADD
 FSF      FE7    FE8    .    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
 FSF      FE5    FE6       single      2.470    0.020
 FSF      O10    FE5       single      1.870    0.020
 FSF      FE5    S5        single      2.235    0.020
 FSF      FE5    S6        single      2.135    0.020
 FSF      S5     FE6       single      2.235    0.020
 FSF      FE6    S6        single      2.135    0.020
 FSF      FE7    FE8       single      2.470    0.020
 FSF      FE7    O10       single      1.870    0.020
 FSF      FE8    S6        single      2.135    0.020
 FSF      S6     HS6       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
 FSF      HS6    S6     FE8     109.500    3.000
 FSF      HS6    S6     FE6     109.500    3.000
 FSF      HS6    S6     FE5     109.500    3.000
 FSF      FE8    S6     FE6     109.500    3.000
 FSF      FE8    S6     FE5     109.500    3.000
 FSF      FE6    S6     FE5      70.684    3.000
 FSF      S6     FE8    FE7      90.000    3.000
 FSF      S6     FE6    S5       90.000    3.000
 FSF      S6     FE6    FE5      54.658    3.000
 FSF      S5     FE6    FE5      56.456    3.000
 FSF      FE6    S5     FE5      67.087    3.000
 FSF      S6     FE5    O10      90.000    3.000
 FSF      S6     FE5    FE6      54.658    3.000
 FSF      S6     FE5    S5       90.000    3.000
 FSF      FE6    FE5    S5       56.456    3.000
 FSF      O10    FE5    FE6      90.000    3.000
 FSF      O10    FE5    S5       90.000    3.000
 FSF      FE5    O10    FE7     120.000    3.000
 FSF      O10    FE7    FE8      60.000    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
 FSF      var_1    FE6    S6     FE8    FE7        0.000   20.000   1
 FSF      var_2    HS6    S6     FE6    S5       175.000   20.000   1
 FSF      var_3    S6     FE6    S5     FE5        4.504   20.000   1
 FSF      var_4    HS6    S6     FE5    O10      175.000   20.000   1
 FSF      var_5    S6     FE5    S5     FE6       -4.191   20.000   1
 FSF      var_6    S6     FE5    O10    FE7       96.588   20.000   1
 FSF      var_7    FE5    O10    FE7    FE8        0.000   20.000   1
 FSF      var_8    S6     FE8    FE7    O10        0.000   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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
 FSF      chir_01  S6     FE5    FE6    FE8       negativ
                   .      .      .      .      .
 FSF      chir_02  FE7    .      .      O10       cross6
                   FE8    .      .      .      .
 FSF      chir_03  FE8    S6     .      FE7       cross1
                   .      .      .      .      .
# ------------------------------------------------------
