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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
XCC XCC 'FE(4)-NI(1)-S(4) CLUSTER ' non-polymer 12 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XCC
#
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
XCC NI NI NI 0.000 0.000 0.000 0.000
XCC S1 S ST 0.000 -2.227 1.100 0.070
XCC HS1 H H 0.000 -2.171 1.291 -1.147
XCC FE4 FE FE 0.000 -3.200 -0.847 -0.280
XCC S2 S ST 0.000 -4.729 0.326 -1.323
XCC HS2 H H 0.000 -4.887 0.434 -2.542
XCC S3 S ST 0.000 -4.838 -2.269 0.111
XCC HS3 H H 0.000 -5.023 -2.389 -1.102
XCC FE2 FE FE 0.000 -3.411 -3.929 0.058
XCC FE1 FE FE 0.000 -6.146 -0.493 0.136
XCC S4 S S2 0.000 -6.382 1.631 0.689
XCC FE3 FE FE 0.000 -4.272 1.925 0.106
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
XCC NI n/a S1 START
XCC S1 NI FE4 .
XCC HS1 S1 . .
XCC FE4 S1 S3 .
XCC S2 FE4 HS2 .
XCC HS2 S2 . .
XCC S3 FE4 FE1 .
XCC HS3 S3 . .
XCC FE2 S3 . .
XCC FE1 S3 S4 .
XCC S4 FE1 FE3 .
XCC FE3 S4 . END
XCC FE1 S2 . ADD
XCC FE3 S1 . ADD
XCC 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
XCC FE1 S2 single 2.135 0.020
XCC S4 FE1 single 2.235 0.020
XCC FE1 S3 single 2.135 0.020
XCC FE2 S3 single 2.135 0.020
XCC FE3 S1 single 2.135 0.020
XCC FE3 S2 single 2.135 0.020
XCC FE3 S4 single 2.235 0.020
XCC FE4 S1 single 2.135 0.020
XCC S2 FE4 single 2.135 0.020
XCC S3 FE4 single 2.135 0.020
XCC S1 NI single 2.300 0.020
XCC HS1 S1 single 1.234 0.020
XCC HS2 S2 single 1.234 0.020
XCC 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
XCC NI S1 HS1 109.500 3.000
XCC NI S1 FE4 109.500 3.000
XCC NI S1 FE3 109.500 3.000
XCC HS1 S1 FE4 109.500 3.000
XCC HS1 S1 FE3 109.500 3.000
XCC FE4 S1 FE3 109.500 3.000
XCC S1 FE4 S2 90.000 3.000
XCC S1 FE4 S3 144.000 3.000
XCC S2 FE4 S3 90.000 3.000
XCC FE4 S2 HS2 109.500 3.000
XCC FE4 S2 FE1 109.500 3.000
XCC FE4 S2 FE3 109.500 3.000
XCC FE1 S2 FE3 109.500 3.000
XCC HS2 S2 FE1 109.500 3.000
XCC HS2 S2 FE3 109.500 3.000
XCC FE4 S3 HS3 109.500 3.000
XCC FE4 S3 FE2 109.500 3.000
XCC FE4 S3 FE1 109.500 3.000
XCC HS3 S3 FE2 109.500 3.000
XCC HS3 S3 FE1 109.500 3.000
XCC FE2 S3 FE1 109.500 3.000
XCC S3 FE1 S4 144.000 3.000
XCC S3 FE1 S2 90.000 3.000
XCC S4 FE1 S2 90.000 3.000
XCC FE1 S4 FE3 87.693 3.000
XCC S4 FE3 S1 144.000 3.000
XCC S4 FE3 S2 90.000 3.000
XCC S1 FE3 S2 90.000 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
XCC var_1 FE3 S1 FE4 S2 0.000 20.000 1
XCC var_2 FE1 S2 FE4 S1 0.000 20.000 1
XCC var_3 HS3 S3 FE4 S2 0.000 20.000 1
XCC var_4 FE4 S3 FE1 S2 0.000 20.000 1
XCC var_5 FE4 S2 FE1 S4 0.000 20.000 1
XCC var_6 FE3 S4 FE1 S2 0.000 20.000 1
XCC var_7 FE1 S4 FE3 S2 0.000 20.000 1
XCC var_8 FE4 S1 FE3 S2 0.000 20.000 1
XCC var_9 FE4 S2 FE3 S4 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
XCC chir_01 S2 FE1 FE3 FE4 negativ
. . . . .
XCC chir_02 FE1 S2 . S3 cross5
. . S4 . .
XCC chir_03 FE3 S2 . S4 cross5
. . S1 . .
XCC chir_04 FE4 S2 . S1 cross5
. . S3 . .
# ------------------------------------------------------
|
