#
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
CLF      .   'FE(8)-S(7) CLUSTER                  ' non-polymer        15  15 .
#
data_comp_CLF
#
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
CLF   FE1 FE FE 0    104.7980 -12.3230  32.5280
CLF   FE2 FE FE 0    102.5950 -12.9490  31.5420
CLF   FE3 FE FE 0    103.1570 -14.0140  34.0200
CLF   FE4 FE FE 0    102.6970 -11.4210  33.5950
CLF   S1A S  S  0    103.4690 -10.6180  31.4790
CLF   S2A S  S  0    104.2220 -14.5060  32.0150
CLF   S4A S  S  0    101.1830 -13.0940  33.3180
CLF   S3A S  S  0    104.4530 -12.1630  34.7660
CLF   FE5 FE FE 0    101.3870  -9.4480  31.9070
CLF   FE6 FE FE 0    102.9710  -8.5990  30.0850
CLF   FE7 FE FE 0    100.1820  -8.5020  29.5450
CLF   FE8 FE FE 0    101.6260 -10.8070  29.8230
CLF   S2B S  S  0    101.4030  -7.2610  31.1400
CLF   S3B S  S  0    101.8700  -9.1900  28.0860
CLF   S4B S  S  0     99.6720 -10.4340  30.8290
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
 CLF      S1A    FE1    FE5    .
 CLF      S4B    FE5    FE7    .
 CLF      FE7    S4B    S2B    .
 CLF      S2B    FE7    FE6    .
 CLF      FE8    S3B    .      END
 CLF      FE6    S2B    S3B    .
 CLF      FE4    S3A    S4A    .
 CLF      FE2    S4A    S2A    .
 CLF      S3A    FE3    FE4    .
 CLF      FE3    n/a    S3A    START
 CLF      S2A    FE2    FE1    .
 CLF      FE1    S2A    S1A    .
 CLF      S4A    FE4    FE2    .
 CLF      FE5    S1A    S4B    .
 CLF      S3B    FE6    FE8    .
 CLF      FE1    S1A    .    ADD
 CLF      FE2    S1A    .    ADD
 CLF      FE3    S4A    .    ADD
 CLF      FE3    S2A    .    ADD
 CLF      FE4    S1A    .    ADD
 CLF      FE5    S2B    .    ADD
 CLF      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
CLF  FE1   FE2  SING         2.200    0.020
CLF  FE1   FE3  SING         2.200    0.020
CLF  FE1   FE4  SING         2.200    0.020
CLF  FE1   S1A  SING         2.200    0.020
CLF  FE1   S2A  SING         2.200    0.020
CLF  FE1   S3A  SING         2.200    0.020
CLF  FE2   FE3  SING         2.200    0.020
CLF  FE2   FE4  SING         2.200    0.020
CLF  FE2   S1A  SING         2.200    0.020
CLF  FE2   S2A  SING         2.200    0.020
CLF  FE2   S4A  SING         2.200    0.020
CLF  FE2   FE8  SING         2.200    0.020
CLF  FE3   FE4  SING         2.200    0.020
CLF  FE3   S2A  SING         2.200    0.020
CLF  FE3   S4A  SING         2.200    0.020
CLF  FE3   S3A  SING         2.200    0.020
CLF  FE4   S1A  SING         2.200    0.020
CLF  FE4   S4A  SING         2.200    0.020
CLF  FE4   S3A  SING         2.200    0.020
CLF  FE4   FE5  SING         2.200    0.020
CLF  S1A   FE5  SING         2.200    0.020
CLF  S1A   FE6  SING         2.200    0.020
CLF  S1A   FE8  SING         2.200    0.020
CLF  FE5   FE6  SING         2.200    0.020
CLF  FE5   FE7  SING         2.200    0.020
CLF  FE5   FE8  SING         2.200    0.020
CLF  FE5   S2B  SING         2.200    0.020
CLF  FE5   S4B  SING         2.200    0.020
CLF  FE6   FE7  SING         2.200    0.020
CLF  FE6   FE8  SING         2.200    0.020
CLF  FE6   S2B  SING         2.200    0.020
CLF  FE6   S3B  SING         2.200    0.020
CLF  FE7   FE8  SING         2.200    0.020
CLF  FE7   S2B  SING         2.200    0.020
CLF  FE7   S3B  SING         2.200    0.020
CLF  FE7   S4B  SING         2.200    0.020
CLF  FE8   S3B  SING         2.200    0.020
CLF  FE8   S4B  SING         2.200    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
 CLF   S1A  FE2  FE1   90.0  3.000
 CLF   S1A  FE2  FE3   90.0  3.000
 CLF   S1A  FE2  FE4   90.0  3.000
#</pre>
