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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
NFS NFS 'FE(4)-NI(1)-S(5) CLUSTER ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NFS
#
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
NFS HS5 H H 0.000 0.000 0.000 0.000
NFS S5 S ST 0.000 -0.890 0.342 0.782
NFS FE2 FE FE 0.000 -1.010 -0.165 3.035
NFS NI1 NI NI 0.000 -2.299 2.217 0.567
NFS S2 S S2 0.000 -3.338 4.215 1.199
NFS FE1 FE FE 0.000 -2.007 3.538 3.042
NFS FE3 FE FE 0.000 -2.833 -0.610 1.028
NFS S4 S ST 0.000 -2.843 -1.647 3.152
NFS HS4 H H 0.000 -3.128 -2.737 3.655
NFS FE4 FE FE 0.000 -3.608 0.634 3.205
NFS S3 S ST 0.000 -4.252 1.080 0.968
NFS HS3 H H 0.000 -5.368 1.182 0.453
NFS S1 S ST 0.000 -1.908 1.629 4.281
NFS HS1 H H 0.000 -1.847 1.658 5.512
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
NFS HS5 n/a S5 START
NFS S5 HS5 FE3 .
NFS FE2 S5 . .
NFS NI1 S5 S2 .
NFS S2 NI1 FE1 .
NFS FE1 S2 . .
NFS FE3 S5 S4 .
NFS S4 FE3 FE4 .
NFS HS4 S4 . .
NFS FE4 S4 S1 .
NFS S3 FE4 HS3 .
NFS HS3 S3 . .
NFS S1 FE4 HS1 .
NFS HS1 S1 . END
NFS NI1 S3 . ADD
NFS FE1 S1 . ADD
NFS FE2 S1 . ADD
NFS FE2 S4 . ADD
NFS FE3 S3 . 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
NFS S2 NI1 single 2.400 0.020
NFS NI1 S3 single 2.300 0.020
NFS NI1 S5 single 2.300 0.020
NFS FE1 S1 single 2.135 0.020
NFS FE1 S2 single 2.235 0.020
NFS FE2 S1 single 2.135 0.020
NFS FE2 S4 single 2.135 0.020
NFS FE2 S5 single 2.135 0.020
NFS FE3 S3 single 2.135 0.020
NFS S4 FE3 single 2.135 0.020
NFS FE3 S5 single 2.135 0.020
NFS S1 FE4 single 2.135 0.020
NFS S3 FE4 single 2.135 0.020
NFS FE4 S4 single 2.135 0.020
NFS HS1 S1 single 1.234 0.020
NFS HS3 S3 single 1.234 0.020
NFS HS4 S4 single 1.234 0.020
NFS S5 HS5 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
NFS HS5 S5 FE2 109.500 3.000
NFS HS5 S5 NI1 109.500 3.000
NFS HS5 S5 FE3 109.500 3.000
NFS FE2 S5 NI1 109.500 3.000
NFS FE2 S5 FE3 109.500 3.000
NFS NI1 S5 FE3 109.500 3.000
NFS S5 FE2 S1 120.000 3.000
NFS S5 FE2 S4 90.000 3.000
NFS S1 FE2 S4 90.000 3.000
NFS S5 NI1 S2 144.000 3.000
NFS S5 NI1 S3 90.000 3.000
NFS S2 NI1 S3 90.000 3.000
NFS NI1 S2 FE1 73.534 3.000
NFS S2 FE1 S1 144.000 3.000
NFS S5 FE3 S4 90.000 3.000
NFS S5 FE3 S3 90.000 3.000
NFS S4 FE3 S3 90.000 3.000
NFS FE3 S4 HS4 109.500 3.000
NFS FE3 S4 FE4 109.500 3.000
NFS FE3 S4 FE2 109.500 3.000
NFS HS4 S4 FE4 109.500 3.000
NFS HS4 S4 FE2 109.500 3.000
NFS FE4 S4 FE2 109.500 3.000
NFS S4 FE4 S3 90.000 3.000
NFS S4 FE4 S1 90.000 3.000
NFS S3 FE4 S1 120.000 3.000
NFS FE4 S3 HS3 109.500 3.000
NFS FE4 S3 NI1 109.500 3.000
NFS FE4 S3 FE3 109.500 3.000
NFS NI1 S3 FE3 109.500 3.000
NFS HS3 S3 NI1 109.500 3.000
NFS HS3 S3 FE3 109.500 3.000
NFS FE4 S1 HS1 109.500 3.000
NFS FE4 S1 FE1 109.500 3.000
NFS FE4 S1 FE2 109.500 3.000
NFS FE1 S1 FE2 109.500 3.000
NFS HS1 S1 FE1 109.500 3.000
NFS HS1 S1 FE2 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
NFS var_1 FE3 S5 FE2 S4 0.000 20.000 1
NFS var_2 FE1 S1 FE2 S5 0.000 20.000 1
NFS var_3 FE3 S4 FE2 S5 0.000 20.000 1
NFS var_4 FE2 S5 NI1 S2 0.000 20.000 1
NFS var_5 FE4 S3 NI1 S5 0.000 20.000 1
NFS var_6 FE1 S2 NI1 S5 0.000 20.000 1
NFS var_7 NI1 S2 FE1 S1 0.000 20.000 1
NFS var_8 FE2 S1 FE1 S2 0.000 20.000 1
NFS var_9 HS5 S5 FE3 S4 175.000 20.000 1
NFS var_10 S5 FE3 S3 FE4 -90.000 20.000 1
NFS var_11 S5 FE3 S4 FE4 90.000 20.000 1
NFS var_12 FE3 S4 FE4 S3 0.000 20.000 1
NFS var_13 FE3 S3 FE4 S4 0.000 20.000 1
NFS var_14 HS1 S1 FE4 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
NFS chir_01 S1 FE1 FE2 FE4 positiv
. . . . .
NFS chir_02 S3 NI1 FE3 FE4 negativ
. . . . .
NFS chir_03 S4 FE2 FE3 FE4 positiv
. . . . .
NFS chir_04 S5 NI1 FE2 FE3 negativ
. . . . .
NFS chir_05 NI1 S3 . S5 cross5
. S2 . . .
NFS chir_06 FE1 . . S2 cross5
. S1 . . .
NFS chir_07 FE2 S4 . S5 cross3
S1 . . . .
NFS chir_08 FE3 S5 S4 S3 both
. . . . .
NFS chir_09 FE4 S4 . S3 cross3
S1 . . . .
# ------------------------------------------------------
|
