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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
CFM CFM 'FE-MO-S CLUSTER ' non-polymer 23 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFM
#
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
CFM HS4B H H 0.000 91.787 -25.638 42.499
CFM S4B S ST 0.000 92.941 -25.242 42.314
CFM FE5 FE FE 0.000 94.937 -26.169 41.906
CFM S3A S S2 0.000 95.286 -28.364 42.276
CFM FE7 FE FE 0.000 94.420 -24.066 43.420
CFM S5 S S2 0.000 94.112 -23.751 45.541
CFM FE3 FE FE 0.000 95.894 -25.046 45.327
CFM S4A S ST 0.000 95.858 -27.131 46.008
CFM HS4A H H 0.000 95.182 -27.814 46.782
CFM FE4 FE FE 0.000 96.413 -27.180 43.799
CFM S2A S ST 0.000 97.943 -24.367 45.730
CFM HS2A H H 0.000 98.452 -23.452 46.382
CFM FE1 FE FE 0.000 98.001 -26.535 45.807
CFM MO1 MO MO 0.000 94.034 -23.875 40.793
CFM S1B S ST 0.000 95.779 -25.238 40.017
CFM HS1B H H 0.000 96.226 -25.619 38.933
CFM S3B S ST 0.000 95.088 -22.325 42.191
CFM HS3B H H 0.000 95.145 -21.098 42.308
CFM FE6 FE FE 0.000 96.511 -24.014 41.831
CFM S2B S S2 0.000 98.609 -23.670 42.057
CFM FE2 FE FE 0.000 98.030 -25.022 43.664
CFM S1A S ST 0.000 98.674 -27.188 43.732
CFM HS1A H H 0.000 99.566 -27.886 43.244
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
CFM HS4B n/a S4B START
CFM S4B HS4B MO1 .
CFM FE5 S4B S3A .
CFM S3A FE5 . .
CFM FE7 S4B S5 .
CFM S5 FE7 FE3 .
CFM FE3 S5 S2A .
CFM S4A FE3 FE4 .
CFM HS4A S4A . .
CFM FE4 S4A . .
CFM S2A FE3 FE1 .
CFM HS2A S2A . .
CFM FE1 S2A . .
CFM MO1 S4B S3B .
CFM S1B MO1 HS1B .
CFM HS1B S1B . .
CFM S3B MO1 FE6 .
CFM HS3B S3B . .
CFM FE6 S3B S2B .
CFM S2B FE6 FE2 .
CFM FE2 S2B S1A .
CFM S1A FE2 HS1A .
CFM HS1A S1A . END
CFM FE1 S1A . ADD
CFM FE1 S4A . ADD
CFM FE2 S2A . ADD
CFM FE4 S1A . ADD
CFM FE4 S3A . ADD
CFM FE5 S1B . ADD
CFM FE6 S1B . ADD
CFM 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
CFM FE1 S1A single 2.135 0.020
CFM FE1 S4A single 2.135 0.020
CFM FE1 S2A single 2.135 0.020
CFM S1A FE2 single 2.135 0.020
CFM FE2 S2A single 2.135 0.020
CFM FE2 S2B single 2.235 0.020
CFM S4A FE3 single 2.135 0.020
CFM S2A FE3 single 2.135 0.020
CFM FE3 S5 single 2.235 0.020
CFM FE4 S1A single 2.135 0.020
CFM FE4 S4A single 2.135 0.020
CFM FE4 S3A single 2.235 0.020
CFM S3A FE5 single 2.235 0.020
CFM FE5 S1B single 2.135 0.020
CFM FE5 S4B single 2.135 0.020
CFM FE6 S1B single 2.135 0.020
CFM S2B FE6 single 2.235 0.020
CFM FE6 S3B single 2.135 0.020
CFM FE7 S3B single 2.135 0.020
CFM FE7 S4B single 2.135 0.020
CFM S5 FE7 single 2.235 0.020
CFM S1B MO1 single 2.225 0.020
CFM S3B MO1 single 2.225 0.020
CFM MO1 S4B single 2.225 0.020
CFM HS1A S1A single 1.234 0.020
CFM HS4A S4A single 1.234 0.020
CFM HS2A S2A single 1.234 0.020
CFM HS1B S1B single 1.234 0.020
CFM HS3B S3B single 1.234 0.020
CFM S4B HS4B 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
CFM HS4B S4B FE5 109.500 3.000
CFM HS4B S4B FE7 109.500 3.000
CFM HS4B S4B MO1 109.500 3.000
CFM FE5 S4B FE7 109.500 3.000
CFM FE5 S4B MO1 109.500 3.000
CFM FE7 S4B MO1 109.500 3.000
CFM S4B FE5 S3A 90.000 3.000
CFM S4B FE5 S1B 90.000 3.000
CFM S3A FE5 S1B 90.000 3.000
CFM FE5 S3A FE4 70.962 3.000
CFM S4B FE7 S5 120.000 3.000
CFM S4B FE7 S3B 120.000 3.000
CFM S5 FE7 S3B 120.000 3.000
CFM FE7 S5 FE3 72.889 3.000
CFM S5 FE3 S4A 90.000 3.000
CFM S5 FE3 S2A 90.000 3.000
CFM S4A FE3 S2A 90.000 3.000
CFM FE3 S4A HS4A 109.500 3.000
CFM FE3 S4A FE4 109.500 3.000
CFM FE3 S4A FE1 109.500 3.000
CFM HS4A S4A FE4 109.500 3.000
CFM HS4A S4A FE1 109.500 3.000
CFM FE4 S4A FE1 109.500 3.000
CFM S4A FE4 S1A 90.000 3.000
CFM S4A FE4 S3A 90.000 3.000
CFM S1A FE4 S3A 90.000 3.000
CFM FE3 S2A HS2A 109.500 3.000
CFM FE3 S2A FE1 109.500 3.000
CFM FE3 S2A FE2 109.500 3.000
CFM HS2A S2A FE1 109.500 3.000
CFM HS2A S2A FE2 109.500 3.000
CFM FE1 S2A FE2 109.500 3.000
CFM S2A FE1 S1A 90.000 3.000
CFM S2A FE1 S4A 90.000 3.000
CFM S1A FE1 S4A 90.000 3.000
CFM S4B MO1 S1B 90.000 3.000
CFM S4B MO1 S3B 90.000 3.000
CFM S1B MO1 S3B 90.000 3.000
CFM MO1 S1B HS1B 109.500 3.000
CFM MO1 S1B FE5 109.500 3.000
CFM MO1 S1B FE6 109.500 3.000
CFM FE5 S1B FE6 109.500 3.000
CFM HS1B S1B FE5 109.500 3.000
CFM HS1B S1B FE6 109.500 3.000
CFM MO1 S3B HS3B 109.500 3.000
CFM MO1 S3B FE6 109.500 3.000
CFM MO1 S3B FE7 109.500 3.000
CFM HS3B S3B FE6 109.500 3.000
CFM HS3B S3B FE7 109.500 3.000
CFM FE6 S3B FE7 109.500 3.000
CFM S3B FE6 S2B 90.000 3.000
CFM S3B FE6 S1B 90.000 3.000
CFM S2B FE6 S1B 90.000 3.000
CFM FE6 S2B FE2 73.579 3.000
CFM S2B FE2 S1A 90.000 3.000
CFM S2B FE2 S2A 90.000 3.000
CFM S1A FE2 S2A 90.000 3.000
CFM FE2 S1A HS1A 109.500 3.000
CFM FE2 S1A FE1 109.500 3.000
CFM FE2 S1A FE4 109.500 3.000
CFM FE1 S1A FE4 109.500 3.000
CFM HS1A S1A FE1 109.500 3.000
CFM HS1A S1A FE4 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
CFM var_1 HS4B S4B FE5 S3A 175.000 20.000 1
CFM var_2 S4B FE5 S1B MO1 16.214 20.000 1
CFM var_3 S4B FE5 S3A FE4 -109.641 20.000 1
CFM var_4 FE5 S4B FE7 S3B 0.000 20.000 1
CFM var_5 FE6 S3B FE7 S4B 0.000 20.000 1
CFM var_6 FE3 S5 FE7 S4B 0.000 20.000 1
CFM var_7 FE7 S5 FE3 S2A 108.640 20.000 1
CFM var_8 S5 FE3 S4A FE4 123.019 20.000 1
CFM var_9 FE3 S4A FE4 S1A 93.434 20.000 1
CFM var_10 S4A FE4 S1A FE2 -91.080 20.000 1
CFM var_11 S4A FE4 S3A FE5 110.747 20.000 1
CFM var_12 S5 FE3 S2A FE1 160.757 20.000 1
CFM var_13 FE3 S2A FE1 S1A 95.731 20.000 1
CFM var_14 S2A FE1 S1A FE2 -15.121 20.000 1
CFM var_15 S2A FE1 S4A FE3 16.556 20.000 1
CFM var_16 HS4B S4B MO1 S1B 0.000 20.000 1
CFM var_17 HS1B S1B MO1 S4B 0.000 20.000 1
CFM var_18 HS3B S3B MO1 S4B 0.000 20.000 1
CFM var_19 MO1 S3B FE6 S2B 156.570 20.000 1
CFM var_20 S3B FE6 S1B MO1 -16.179 20.000 1
CFM var_21 S3B FE6 S2B FE2 112.288 20.000 1
CFM var_22 FE6 S2B FE2 S1A 110.426 20.000 1
CFM var_23 S2B FE2 S2A FE3 120.970 20.000 1
CFM var_24 S2B FE2 S1A FE1 161.455 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
CFM chir_01 S1A FE1 FE2 FE4 positiv
. . . . .
CFM chir_02 S4A FE1 FE3 FE4 negativ
. . . . .
CFM chir_03 S2A FE1 FE2 FE3 negativ
. . . . .
CFM chir_04 S1B FE5 FE6 MO1 positiv
. . . . .
CFM chir_05 S3B FE6 FE7 MO1 positiv
. . . . .
CFM chir_06 S4B FE5 FE7 MO1 negativ
. . . . .
CFM chir_07 FE1 S2A S1A S4A both
. . . . .
CFM chir_08 FE7 . . S4B cross3
S5 S3B . . .
CFM chir_09 MO1 S4B . S1B cross4
S3B . . . .
# ------------------------------------------------------
|
