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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
SF3 SF3 'FE4-S3 CLUSTER ' non-polymer 9 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SF3
#
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
SF3 FE7 FE FE 0.000 2.881 -1.357 0.385
SF3 S2 S ST 0.000 1.788 0.518 0.088
SF3 HS2 H H 0.000 2.160 0.549 -1.088
SF3 FE4 FE FE 0.000 0.579 2.318 -0.247
SF3 S3 S ST 0.000 -1.151 1.078 0.285
SF3 HS3 H H 0.000 -1.636 1.271 -0.832
SF3 FE3 FE FE 0.000 -2.723 -0.389 0.719
SF3 FE1 FE FE 0.000 0.006 -0.614 -0.505
SF3 S1 S S2 0.000 -1.933 -1.523 -0.984
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
SF3 FE7 n/a S2 START
SF3 S2 FE7 FE4 .
SF3 HS2 S2 . .
SF3 FE4 S2 S3 .
SF3 S3 FE4 FE1 .
SF3 HS3 S3 . .
SF3 FE3 S3 . .
SF3 FE1 S3 S1 .
SF3 S1 FE1 . END
SF3 FE1 S2 . ADD
SF3 FE3 S1 . 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
SF3 S1 FE1 single 2.235 0.020
SF3 FE1 S2 single 2.135 0.020
SF3 FE1 S3 single 2.135 0.020
SF3 FE3 S1 single 2.235 0.020
SF3 FE3 S3 single 2.135 0.020
SF3 FE4 S2 single 2.135 0.020
SF3 S3 FE4 single 2.135 0.020
SF3 S2 FE7 single 2.135 0.020
SF3 HS2 S2 single 1.234 0.020
SF3 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
SF3 FE7 S2 HS2 109.500 3.000
SF3 FE7 S2 FE4 109.500 3.000
SF3 FE7 S2 FE1 109.500 3.000
SF3 HS2 S2 FE4 109.500 3.000
SF3 HS2 S2 FE1 109.500 3.000
SF3 FE4 S2 FE1 109.500 3.000
SF3 S2 FE4 S3 90.000 3.000
SF3 FE4 S3 HS3 109.500 3.000
SF3 FE4 S3 FE3 109.500 3.000
SF3 FE4 S3 FE1 109.500 3.000
SF3 HS3 S3 FE3 109.500 3.000
SF3 HS3 S3 FE1 109.500 3.000
SF3 FE3 S3 FE1 109.500 3.000
SF3 S3 FE3 S1 90.000 3.000
SF3 S3 FE1 S1 90.000 3.000
SF3 S3 FE1 S2 90.000 3.000
SF3 S1 FE1 S2 180.000 3.000
SF3 FE1 S1 FE3 86.251 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
SF3 var_1 FE1 S2 FE4 S3 0.000 20.000 1
SF3 var_2 FE3 S3 FE4 S2 0.000 20.000 1
SF3 var_3 FE4 S3 FE3 S1 0.000 20.000 1
SF3 var_4 FE1 S1 FE3 S3 0.000 20.000 1
SF3 var_5 FE4 S3 FE1 S1 -151.327 20.000 1
SF3 var_6 S3 FE1 S2 FE7 151.081 20.000 1
SF3 var_7 S3 FE1 S1 FE3 -28.893 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
SF3 chir_01 FE3 S3 . S1 cross1
SF3 chir_02 FE4 S2 . S3 cross1
# ------------------------------------------------------
|
