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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
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 . . . .
# ------------------------------------------------------
|
