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
SF4      SF4 'IRON/SULFUR CLUSTER                 ' non-polymer        12   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 SF4           HS4    H    H         0.000      0.000    0.000    0.000
 SF4           S4     S    ST        0.000     -1.222   -0.162   -0.032
 SF4           FE1    FE   FE        0.000     -2.647    0.683    1.401
 SF4           FE3    FE   FE        0.000     -2.534    0.429   -1.685
 SF4           FE2    FE   FE        0.000     -2.246   -2.095    0.089
 SF4           S3     S    ST        0.000     -3.671   -1.250    1.522
 SF4           HS3    H    H         0.000     -4.040   -1.796    2.565
 SF4           FE4    FE   FE        0.000     -4.982   -0.659   -0.131
 SF4           S2     S    ST        0.000     -3.958    1.274   -0.251
 SF4           HS2    H    H         0.000     -4.515    2.369   -0.362
 SF4           S1     S    ST        0.000     -3.557   -1.504   -1.563
 SF4           HS1    H    H         0.000     -3.853   -2.215   -2.527
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
 SF4      HS4    n/a    S4     START
 SF4      S4     HS4    FE2    .
 SF4      FE1    S4     .      .
 SF4      FE3    S4     .      .
 SF4      FE2    S4     S3     .
 SF4      S3     FE2    FE4    .
 SF4      HS3    S3     .      .
 SF4      FE4    S3     S1     .
 SF4      S2     FE4    HS2    .
 SF4      HS2    S2     .      .
 SF4      S1     FE4    HS1    .
 SF4      HS1    S1     .      END
 SF4      FE1    S2     .    ADD
 SF4      FE1    S3     .    ADD
 SF4      FE2    S1     .    ADD
 SF4      FE3    S1     .    ADD
 SF4      FE3    S2     .    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
 SF4      FE1    S2        single      2.135    0.020
 SF4      FE1    S3        single      2.135    0.020
 SF4      FE1    S4        single      2.135    0.020
 SF4      FE2    S1        single      2.135    0.020
 SF4      S3     FE2       single      2.135    0.020
 SF4      FE2    S4        single      2.135    0.020
 SF4      FE3    S1        single      2.135    0.020
 SF4      FE3    S2        single      2.135    0.020
 SF4      FE3    S4        single      2.135    0.020
 SF4      S1     FE4       single      2.135    0.020
 SF4      S2     FE4       single      2.135    0.020
 SF4      FE4    S3        single      2.135    0.020
 SF4      HS1    S1        single      1.234    0.020
 SF4      HS2    S2        single      1.234    0.020
 SF4      HS3    S3        single      1.234    0.020
 SF4      S4     HS4       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
 SF4      HS4    S4     FE1     109.500    3.000
 SF4      HS4    S4     FE3     109.500    3.000
 SF4      HS4    S4     FE2     109.500    3.000
 SF4      FE1    S4     FE3      90.000    3.000
 SF4      FE1    S4     FE2      90.000    3.000
 SF4      FE3    S4     FE2      90.000    3.000
 SF4      S4     FE1    S2       90.000    3.000
 SF4      S4     FE1    S3       90.000    3.000
 SF4      S2     FE1    S3       90.000    3.000
 SF4      S4     FE3    S1       90.000    3.000
 SF4      S4     FE3    S2       90.000    3.000
 SF4      S1     FE3    S2       90.000    3.000
 SF4      S4     FE2    S3       90.000    3.000
 SF4      S4     FE2    S1       90.000    3.000
 SF4      S3     FE2    S1       90.000    3.000
 SF4      FE2    S3     HS3     109.500    3.000
 SF4      FE2    S3     FE4      90.000    3.000
 SF4      FE2    S3     FE1      90.000    3.000
 SF4      HS3    S3     FE4     109.500    3.000
 SF4      HS3    S3     FE1     109.500    3.000
 SF4      FE4    S3     FE1      90.000    3.000
 SF4      S3     FE4    S2       90.000    3.000
 SF4      S3     FE4    S1       90.000    3.000
 SF4      S2     FE4    S1       90.000    3.000
 SF4      FE4    S2     HS2     109.500    3.000
 SF4      FE4    S2     FE1      90.000    3.000
 SF4      FE4    S2     FE3      90.000    3.000
 SF4      FE1    S2     FE3      90.000    3.000
 SF4      HS2    S2     FE1     109.500    3.000
 SF4      HS2    S2     FE3     109.500    3.000
 SF4      FE4    S1     HS1     109.500    3.000
 SF4      FE4    S1     FE2      90.000    3.000
 SF4      FE4    S1     FE3      90.000    3.000
 SF4      FE2    S1     FE3      90.000    3.000
 SF4      HS1    S1     FE2     109.500    3.000
 SF4      HS1    S1     FE3     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
 SF4      var_1    FE3    S4     FE1    S2         0.000   20.000   1
 SF4      var_2    FE3    S2     FE1    S4         0.000   20.000   1
 SF4      var_3    FE4    S3     FE1    S2         0.000   20.000   1
 SF4      var_4    FE1    S4     FE3    S1         0.000   20.000   1
 SF4      var_5    FE2    S1     FE3    S4         0.000   20.000   1
 SF4      var_6    FE1    S2     FE3    S4         0.000   20.000   1
 SF4      var_7    FE1    S4     FE2    S1         0.000   20.000   1
 SF4      var_8    FE3    S1     FE2    S4         0.000   20.000   1
 SF4      var_9    FE4    S3     FE2    S1         0.000   20.000   1
 SF4      var_10   FE1    S3     FE4    S2         0.000   20.000   1
 SF4      var_11   FE1    S2     FE4    S3         0.000   20.000   1
 SF4      var_12   FE2    S1     FE4    S3         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
 SF4      chir_01  S1     FE2    FE3    FE4       positiv
                   .      .      .      .      .
 SF4      chir_02  S2     FE1    FE3    FE4       negativ
                   .      .      .      .      .
 SF4      chir_03  S3     FE1    FE2    FE4       positiv
                   .      .      .      .      .
 SF4      chir_04  S4     FE1    FE2    FE3       negativ
                   .      .      .      .      .
 SF4      chir_05  FE1    S4     .      S2        cross4
                   S3     .      .      .      .
 SF4      chir_06  FE2    S4     .      S3        cross4
                   S1     .      .      .      .
 SF4      chir_07  FE3    S4     .      S1        cross4
                   S2     .      .      .      .
 SF4      chir_08  FE4    S3     .      S2        cross4
                   S1     .      .      .      .
# ------------------------------------------------------
