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
CLP      CLP 'FE-S CLUSTER                        ' non-polymer        22  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLP
#
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
 CLP           HS4B   H    H         0.000      0.000    0.000    0.000
 CLP           S4B    S    ST        0.000     -1.208   -0.088    0.235
 CLP           FE5    FE   FE        0.000     -2.757    1.210   -0.608
 CLP           FE7    FE   FE        0.000     -2.128    0.099    2.213
 CLP           S2B    S    ST        0.000     -3.677    1.397    1.371
 CLP           HS2B   H    H         0.000     -4.076    2.450    1.874
 CLP           FE8    FE   FE        0.000     -2.452   -1.841   -0.178
 CLP           S3B    S    ST        0.000     -3.372   -1.654    1.800
 CLP           HS3B   H    H         0.000     -3.573   -2.586    2.584
 CLP           FE6    FE   FE        0.000     -4.921   -0.357    0.957
 CLP           S1B    S    ST        0.000     -4.001   -0.544   -1.021
 CLP           S1A    S    ST        0.000     -5.459    0.677   -1.814
 CLP           FE4    FE   FE        0.000     -4.749    2.334   -0.573
 CLP           S4A    S    ST        0.000     -3.375    2.939   -2.168
 CLP           HS4A   H    H         0.000     -2.193    3.253   -2.009
 CLP           FE2    FE   FE        0.000     -4.086    1.281   -3.409
 CLP           S3A    S    ST        0.000     -6.298    3.630   -1.417
 CLP           HS3A   H    H         0.000     -7.017    4.395   -0.769
 CLP           FE1    FE   FE        0.000     -7.009    1.973   -2.658
 CLP           FE3    FE   FE        0.000     -4.924    4.235   -3.012
 CLP           S2A    S    ST        0.000     -5.635    2.577   -4.253
 CLP           HS2A   H    H         0.000     -5.924    2.656   -5.449
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
 CLP      HS4B   n/a    S4B    START
 CLP      S4B    HS4B   FE8    .
 CLP      FE5    S4B    .      .
 CLP      FE7    S4B    S2B    .
 CLP      S2B    FE7    HS2B   .
 CLP      HS2B   S2B    .      .
 CLP      FE8    S4B    S1B    .
 CLP      S3B    FE8    FE6    .
 CLP      HS3B   S3B    .      .
 CLP      FE6    S3B    .      .
 CLP      S1B    FE8    S1A    .
 CLP      S1A    S1B    FE4    .
 CLP      FE4    S1A    S3A    .
 CLP      S4A    FE4    FE2    .
 CLP      HS4A   S4A    .      .
 CLP      FE2    S4A    .      .
 CLP      S3A    FE4    FE3    .
 CLP      HS3A   S3A    .      .
 CLP      FE1    S3A    .      .
 CLP      FE3    S3A    S2A    .
 CLP      S2A    FE3    HS2A   .
 CLP      HS2A   S2A    .      END
 CLP      FE1    S1A    .    ADD
 CLP      FE1    S2A    .    ADD
 CLP      FE2    S1A    .    ADD
 CLP      FE2    S2A    .    ADD
 CLP      FE3    S4A    .    ADD
 CLP      FE5    S1B    .    ADD
 CLP      FE5    S2B    .    ADD
 CLP      FE6    S1B    .    ADD
 CLP      FE6    S2B    .    ADD
 CLP      FE7    S3B    .    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
 CLP      FE1    S1A       single      2.135    0.020
 CLP      FE1    S2A       single      2.135    0.020
 CLP      FE1    S3A       single      2.135    0.020
 CLP      FE2    S1A       single      2.135    0.020
 CLP      FE2    S2A       single      2.135    0.020
 CLP      FE2    S4A       single      2.135    0.020
 CLP      S2A    FE3       single      2.135    0.020
 CLP      FE3    S4A       single      2.135    0.020
 CLP      FE3    S3A       single      2.135    0.020
 CLP      FE4    S1A       single      2.135    0.020
 CLP      S4A    FE4       single      2.135    0.020
 CLP      S3A    FE4       single      2.135    0.020
 CLP      S1A    S1B       single      1.800    0.020
 CLP      FE5    S1B       single      2.135    0.020
 CLP      FE5    S2B       single      2.135    0.020
 CLP      FE5    S4B       single      2.135    0.020
 CLP      FE6    S1B       single      2.135    0.020
 CLP      FE6    S2B       single      2.135    0.020
 CLP      FE6    S3B       single      2.135    0.020
 CLP      S2B    FE7       single      2.135    0.020
 CLP      FE7    S3B       single      2.135    0.020
 CLP      FE7    S4B       single      2.135    0.020
 CLP      S1B    FE8       single      2.135    0.020
 CLP      S3B    FE8       single      2.135    0.020
 CLP      FE8    S4B       single      2.135    0.020
 CLP      HS2A   S2A       single      1.234    0.020
 CLP      HS4A   S4A       single      1.234    0.020
 CLP      HS3A   S3A       single      1.234    0.020
 CLP      HS2B   S2B       single      1.234    0.020
 CLP      HS3B   S3B       single      1.234    0.020
 CLP      S4B    HS4B      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
 CLP      HS4B   S4B    FE5     109.500    3.000
 CLP      HS4B   S4B    FE7     109.500    3.000
 CLP      HS4B   S4B    FE8     109.500    3.000
 CLP      FE5    S4B    FE7     109.500    3.000
 CLP      FE5    S4B    FE8     109.500    3.000
 CLP      FE7    S4B    FE8     109.500    3.000
 CLP      S4B    FE5    S1B      90.000    3.000
 CLP      S4B    FE5    S2B      90.000    3.000
 CLP      S1B    FE5    S2B      90.000    3.000
 CLP      S4B    FE7    S2B      90.000    3.000
 CLP      S4B    FE7    S3B      90.000    3.000
 CLP      S2B    FE7    S3B      90.000    3.000
 CLP      FE7    S2B    HS2B    109.500    3.000
 CLP      FE7    S2B    FE5     109.500    3.000
 CLP      FE7    S2B    FE6     109.500    3.000
 CLP      FE5    S2B    FE6     109.500    3.000
 CLP      HS2B   S2B    FE5     109.500    3.000
 CLP      HS2B   S2B    FE6     109.500    3.000
 CLP      S4B    FE8    S3B      90.000    3.000
 CLP      S4B    FE8    S1B      90.000    3.000
 CLP      S3B    FE8    S1B      90.000    3.000
 CLP      FE8    S3B    HS3B    109.500    3.000
 CLP      FE8    S3B    FE6     109.500    3.000
 CLP      FE8    S3B    FE7     109.500    3.000
 CLP      HS3B   S3B    FE6     109.500    3.000
 CLP      HS3B   S3B    FE7     109.500    3.000
 CLP      FE6    S3B    FE7     109.500    3.000
 CLP      S3B    FE6    S1B      90.000    3.000
 CLP      S3B    FE6    S2B      90.000    3.000
 CLP      S1B    FE6    S2B      90.000    3.000
 CLP      FE8    S1B    S1A     109.500    3.000
 CLP      FE8    S1B    FE5     109.500    3.000
 CLP      FE8    S1B    FE6     109.500    3.000
 CLP      FE5    S1B    FE6     109.500    3.000
 CLP      S1A    S1B    FE5     109.500    3.000
 CLP      S1A    S1B    FE6     109.500    3.000
 CLP      S1B    S1A    FE4     109.500    3.000
 CLP      S1B    S1A    FE1     109.500    3.000
 CLP      S1B    S1A    FE2     109.500    3.000
 CLP      FE1    S1A    FE2     109.500    3.000
 CLP      FE4    S1A    FE1     109.500    3.000
 CLP      FE4    S1A    FE2     109.500    3.000
 CLP      S1A    FE4    S4A      90.000    3.000
 CLP      S1A    FE4    S3A      90.000    3.000
 CLP      S4A    FE4    S3A      90.000    3.000
 CLP      FE4    S4A    HS4A    109.500    3.000
 CLP      FE4    S4A    FE2     109.500    3.000
 CLP      FE4    S4A    FE3     109.500    3.000
 CLP      HS4A   S4A    FE2     109.500    3.000
 CLP      HS4A   S4A    FE3     109.500    3.000
 CLP      FE2    S4A    FE3     109.500    3.000
 CLP      S4A    FE2    S1A      90.000    3.000
 CLP      S4A    FE2    S2A      90.000    3.000
 CLP      S1A    FE2    S2A      90.000    3.000
 CLP      FE4    S3A    HS3A    109.500    3.000
 CLP      FE4    S3A    FE1     109.500    3.000
 CLP      FE4    S3A    FE3     109.500    3.000
 CLP      HS3A   S3A    FE1     109.500    3.000
 CLP      HS3A   S3A    FE3     109.500    3.000
 CLP      FE1    S3A    FE3     109.500    3.000
 CLP      S3A    FE1    S1A      90.000    3.000
 CLP      S3A    FE1    S2A      90.000    3.000
 CLP      S1A    FE1    S2A      90.000    3.000
 CLP      S3A    FE3    S2A      90.000    3.000
 CLP      S3A    FE3    S4A      90.000    3.000
 CLP      S2A    FE3    S4A      90.000    3.000
 CLP      FE3    S2A    HS2A    109.500    3.000
 CLP      FE3    S2A    FE1     109.500    3.000
 CLP      FE3    S2A    FE2     109.500    3.000
 CLP      FE1    S2A    FE2     109.500    3.000
 CLP      HS2A   S2A    FE1     109.500    3.000
 CLP      HS2A   S2A    FE2     109.500    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
 CLP      var_1    FE7    S4B    FE5    S1B        0.000   20.000   1
 CLP      var_2    FE6    S1B    FE5    S4B        0.000   20.000   1
 CLP      var_3    FE7    S2B    FE5    S4B        0.000   20.000   1
 CLP      var_4    FE5    S4B    FE7    S2B        0.000   20.000   1
 CLP      var_5    FE8    S3B    FE7    S4B        0.000   20.000   1
 CLP      var_6    FE5    S2B    FE7    S4B        0.000   20.000   1
 CLP      var_7    FE7    S4B    FE8    S3B        0.000   20.000   1
 CLP      var_8    FE7    S3B    FE8    S4B        0.000   20.000   1
 CLP      var_9    FE8    S3B    FE6    S1B        0.000   20.000   1
 CLP      var_10   FE8    S1B    FE6    S3B        0.000   20.000   1
 CLP      var_11   FE7    S2B    FE6    S1B        0.000   20.000   1
 CLP      var_12   FE6    S1B    FE8    S3B        0.000   20.000   1
 CLP      var_13   FE8    S1B    S1A    FE4      179.974   20.000   1
 CLP      var_14   FE2    S1A    FE4    S4A        0.000   20.000   1
 CLP      var_15   FE2    S4A    FE4    S1A        0.000   20.000   1
 CLP      var_16   FE4    S4A    FE2    S1A        0.000   20.000   1
 CLP      var_17   FE4    S1A    FE2    S4A        0.000   20.000   1
 CLP      var_18   FE3    S2A    FE2    S4A        0.000   20.000   1
 CLP      var_19   FE1    S3A    FE4    S1A        0.000   20.000   1
 CLP      var_20   FE4    S3A    FE1    S1A        0.000   20.000   1
 CLP      var_21   FE4    S1A    FE1    S3A        0.000   20.000   1
 CLP      var_22   FE3    S2A    FE1    S3A        0.000   20.000   1
 CLP      var_23   FE1    S3A    FE3    S2A        0.000   20.000   1
 CLP      var_24   FE4    S4A    FE3    S3A        0.000   20.000   1
 CLP      var_25   FE1    S2A    FE3    S3A        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
 CLP      chir_01  S1A    FE1    FE2    FE4       negativ
                   .      .      .      .      .
 CLP      chir_02  S2A    FE1    FE2    FE3       positiv
                   .      .      .      .      .
 CLP      chir_03  S4A    FE2    FE3    FE4       negativ
                   .      .      .      .      .
 CLP      chir_04  S3A    FE1    FE3    FE4       positiv
                   .      .      .      .      .
 CLP      chir_05  S1B    S1A    FE5    FE6       negativ
                   .      .      .      .      .
 CLP      chir_06  S2B    FE5    FE6    FE7       negativ
                   .      .      .      .      .
 CLP      chir_07  S3B    FE6    FE7    FE8       positiv
                   .      .      .      .      .
 CLP      chir_08  S4B    FE5    FE7    FE8       negativ
                   .      .      .      .      .
 CLP      chir_09  FE1    S3A    .      S1A       cross4
                   S2A    .      .      .      .
 CLP      chir_10  FE2    S4A    .      S1A       cross4
                   S2A    .      .      .      .
 CLP      chir_11  FE3    S3A    .      S2A       cross4
                   S4A    .      .      .      .
 CLP      chir_12  FE4    S1A    .      S4A       cross4
                   S3A    .      .      .      .
 CLP      chir_13  FE5    S4B    .      S1B       cross4
                   S2B    .      .      .      .
 CLP      chir_14  FE6    S3B    .      S1B       cross4
                   S2B    .      .      .      .
 CLP      chir_15  FE7    S4B    .      S2B       cross4
                   S3B    .      .      .      .
 CLP      chir_16  FE8    S4B    .      S3B       cross4
                   S1B    .      .      .      .
# ------------------------------------------------------
