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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
CFN CFN 'FE(7)-MO-S(9)-N CLUSTER ' non-polymer 24 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFN
#
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
CFN HS3B H H 0.000 88.140 3.208 69.352
CFN S3B S ST 0.000 88.530 4.322 69.710
CFN MO1 MO MO 0.000 88.096 5.840 71.458
CFN FE6 FE FE 0.000 90.438 5.277 70.295
CFN NX N N 0.000 90.533 6.899 69.034
CFN FE4 FE FE 0.000 0.000 0.000 0.000
CFN FE3 FE FE 0.000 0.000 0.000 0.000
CFN FE7 FE FE 0.000 88.585 6.411 68.878
CFN S5A S S2 0.000 88.185 6.689 66.713
CFN FE5 FE FE 0.000 89.833 7.804 70.712
CFN S4B S ST 0.000 87.632 7.809 70.296
CFN HS4B H H 0.000 86.724 8.643 70.265
CFN S1B S ST 0.000 90.244 6.245 72.299
CFN HS1B H H 0.000 90.815 6.191 73.391
CFN S3A S S2 0.000 0.000 0.000 0.000
CFN FE2 FE FE 0.000 92.236 5.970 68.589
CFN S2B S S2 0.000 92.240 4.151 69.853
CFN S2A S ST 0.000 91.976 5.732 66.372
CFN HS2A H H 0.000 92.841 4.966 65.939
CFN FE1 FE FE 0.000 92.888 7.768 66.726
CFN S4A S ST 0.000 0.000 0.000 0.000
CFN HS4A H H 0.000 NaN NaN NaN
CFN S1A S ST 0.000 0.000 0.000 0.000
CFN HS1A H H 0.000 NaN NaN NaN
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
CFN HS3B n/a S3B START
CFN S3B HS3B FE6 .
CFN MO1 S3B . .
CFN FE6 S3B NX .
CFN NX FE6 FE2 .
CFN FE4 NX . .
CFN FE3 NX . .
CFN FE7 NX S5A .
CFN S5A FE7 . .
CFN FE5 NX S3A .
CFN S4B FE5 HS4B .
CFN HS4B S4B . .
CFN S1B FE5 HS1B .
CFN HS1B S1B . .
CFN S3A FE5 . .
CFN FE2 NX S2A .
CFN S2B FE2 . .
CFN S2A FE2 FE1 .
CFN HS2A S2A . .
CFN FE1 S2A S1A .
CFN S4A FE1 HS4A .
CFN HS4A S4A . .
CFN S1A FE1 HS1A .
CFN HS1A S1A . END
CFN S3A FE4 . ADD
CFN FE4 S1A . ADD
CFN FE4 S4A . ADD
CFN S1A FE2 . ADD
CFN S4A FE3 . ADD
CFN FE3 S2A . ADD
CFN FE3 S5A . ADD
CFN FE7 S4B . ADD
CFN FE7 S3B . ADD
CFN S4B MO1 . ADD
CFN MO1 S1B . ADD
CFN S1B FE6 . ADD
CFN FE6 S2B . 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
CFN S3A FE4 single 2.235 0.020
CFN S3A FE5 single 2.235 0.020
CFN FE4 S1A single 2.135 0.020
CFN FE4 S4A single 2.135 0.020
CFN FE4 NX single 1.855 0.020
CFN S1A FE2 single 2.135 0.020
CFN S1A FE1 single 2.135 0.020
CFN S4A FE3 single 2.135 0.020
CFN S4A FE1 single 2.135 0.020
CFN FE3 S2A single 2.135 0.020
CFN FE3 S5A single 2.235 0.020
CFN FE3 NX single 1.855 0.020
CFN S2A FE2 single 2.135 0.020
CFN FE1 S2A single 2.135 0.020
CFN FE7 S4B single 2.135 0.020
CFN FE7 S3B single 2.135 0.020
CFN S5A FE7 single 2.235 0.020
CFN FE7 NX single 1.855 0.020
CFN S4B MO1 single 2.225 0.020
CFN S4B FE5 single 2.135 0.020
CFN MO1 S1B single 2.225 0.020
CFN MO1 S3B single 2.225 0.020
CFN S1B FE6 single 2.135 0.020
CFN S1B FE5 single 2.135 0.020
CFN FE6 S2B single 2.235 0.020
CFN FE6 S3B single 2.135 0.020
CFN NX FE6 single 1.855 0.020
CFN S2B FE2 single 2.235 0.020
CFN FE2 NX single 1.855 0.020
CFN FE5 NX single 1.855 0.020
CFN HS1A S1A single 1.234 0.020
CFN HS4A S4A single 1.234 0.020
CFN HS2A S2A single 1.234 0.020
CFN HS4B S4B single 1.234 0.020
CFN HS1B S1B single 1.234 0.020
CFN S3B HS3B 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
CFN HS3B S3B MO1 109.500 3.000
CFN HS3B S3B FE6 109.500 3.000
CFN HS3B S3B FE7 109.500 3.000
CFN MO1 S3B FE6 109.500 3.000
CFN MO1 S3B FE7 109.500 3.000
CFN FE6 S3B FE7 109.500 3.000
CFN S3B MO1 S4B 90.000 3.000
CFN S3B MO1 S1B 90.000 3.000
CFN S4B MO1 S1B 90.000 3.000
CFN S3B FE6 NX 90.000 3.000
CFN S3B FE6 S1B 120.000 3.000
CFN S3B FE6 S2B 120.000 3.000
CFN S1B FE6 S2B 120.000 3.000
CFN NX FE6 S1B 90.000 3.000
CFN NX FE6 S2B 90.000 3.000
CFN FE6 NX FE4 120.000 3.000
CFN FE6 NX FE3 120.000 3.000
CFN FE6 NX FE7 120.000 3.000
CFN FE6 NX FE5 120.000 3.000
CFN FE6 NX FE2 120.000 3.000
CFN FE4 NX FE3 120.000 3.000
CFN FE4 NX FE7 120.000 3.000
CFN FE3 NX FE7 120.000 3.000
CFN FE4 NX FE5 120.000 3.000
CFN FE3 NX FE5 120.000 3.000
CFN FE7 NX FE5 120.000 3.000
CFN FE4 NX FE2 120.000 3.000
CFN FE3 NX FE2 120.000 3.000
CFN FE7 NX FE2 120.000 3.000
CFN FE5 NX FE2 120.000 3.000
CFN NX FE4 S3A 90.000 3.000
CFN NX FE4 S1A 90.000 3.000
CFN NX FE4 S4A 90.000 3.000
CFN S3A FE4 S1A 90.000 3.000
CFN S3A FE4 S4A 90.000 3.000
CFN S1A FE4 S4A 90.000 3.000
CFN NX FE3 S4A 90.000 3.000
CFN NX FE3 S2A 90.000 3.000
CFN NX FE3 S5A 90.000 3.000
CFN S4A FE3 S2A 90.000 3.000
CFN S4A FE3 S5A 90.000 3.000
CFN S2A FE3 S5A 90.000 3.000
CFN NX FE7 S5A 90.000 3.000
CFN NX FE7 S4B 90.000 3.000
CFN NX FE7 S3B 90.000 3.000
CFN S4B FE7 S3B 90.000 3.000
CFN S5A FE7 S4B 90.000 3.000
CFN S5A FE7 S3B 90.000 3.000
CFN FE7 S5A FE3 136.340 3.000
CFN NX FE5 S1B 90.000 3.000
CFN NX FE5 S4B 90.000 3.000
CFN NX FE5 S3A 90.000 3.000
CFN S1B FE5 S4B 90.000 3.000
CFN S1B FE5 S3A 90.000 3.000
CFN S4B FE5 S3A 90.000 3.000
CFN FE5 S1B HS1B 109.500 3.000
CFN FE5 S1B MO1 109.500 3.000
CFN FE5 S1B FE6 109.500 3.000
CFN MO1 S1B FE6 109.500 3.000
CFN HS1B S1B MO1 109.500 3.000
CFN HS1B S1B FE6 109.500 3.000
CFN FE5 S4B HS4B 109.500 3.000
CFN FE5 S4B FE7 109.500 3.000
CFN FE5 S4B MO1 109.500 3.000
CFN FE7 S4B MO1 109.500 3.000
CFN HS4B S4B FE7 109.500 3.000
CFN HS4B S4B MO1 109.500 3.000
CFN FE5 S3A FE4 90.000 3.000
CFN NX FE2 S2B 90.000 3.000
CFN NX FE2 S2A 90.000 3.000
CFN NX FE2 S1A 90.000 3.000
CFN S2B FE2 S2A 90.000 3.000
CFN S2B FE2 S1A 90.000 3.000
CFN S2A FE2 S1A 90.000 3.000
CFN FE2 S2B FE6 71.861 3.000
CFN FE2 S2A HS2A 109.500 3.000
CFN FE2 S2A FE1 109.500 3.000
CFN FE2 S2A FE3 109.500 3.000
CFN HS2A S2A FE1 109.500 3.000
CFN HS2A S2A FE3 109.500 3.000
CFN FE1 S2A FE3 109.500 3.000
CFN S2A FE1 S4A 90.000 3.000
CFN S2A FE1 S1A 90.000 3.000
CFN S4A FE1 S1A 90.000 3.000
CFN FE1 S4A HS4A 109.500 3.000
CFN FE1 S4A FE4 109.500 3.000
CFN FE1 S4A FE3 109.500 3.000
CFN FE4 S4A FE3 109.500 3.000
CFN HS4A S4A FE4 109.500 3.000
CFN HS4A S4A FE3 109.500 3.000
CFN FE1 S1A HS1A 109.500 3.000
CFN FE1 S1A FE4 109.500 3.000
CFN FE1 S1A FE2 109.500 3.000
CFN FE4 S1A FE2 109.500 3.000
CFN HS1A S1A FE4 109.500 3.000
CFN HS1A S1A 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
CFN var_1 FE7 S3B MO1 S4B 0.000 20.000 1
CFN var_2 FE6 S1B MO1 S3B 0.000 20.000 1
CFN var_3 FE7 S3B FE6 NX 0.000 20.000 1
CFN var_4 FE2 S2B FE6 NX 0.000 20.000 1
CFN var_5 FE3 NX FE6 S3B 0.000 20.000 1
CFN var_6 FE6 NX FE4 S3A 0.000 20.000 1
CFN var_7 NX FE4 S1A FE1 0.000 20.000 1
CFN var_8 NX FE4 S4A FE1 0.000 20.000 1
CFN var_9 FE6 NX FE3 S4A 0.000 20.000 1
CFN var_10 NX FE3 S2A FE2 15.279 20.000 1
CFN var_11 NX FE3 S5A FE7 15.775 20.000 1
CFN var_12 FE6 NX FE7 S5A -139.626 20.000 1
CFN var_13 NX FE7 S4B FE5 -14.917 20.000 1
CFN var_14 NX FE7 S3B HS3B 175.000 20.000 1
CFN var_15 NX FE7 S5A FE3 -176.553 20.000 1
CFN var_16 FE6 NX FE5 S3A -104.794 20.000 1
CFN var_17 NX FE5 S1B MO1 -90.319 20.000 1
CFN var_18 FE5 S1B FE6 NX 0.000 20.000 1
CFN var_19 NX FE5 S4B FE7 14.703 20.000 1
CFN var_20 FE7 S4B MO1 S3B 0.000 20.000 1
CFN var_21 NX FE5 S3A FE4 0.000 20.000 1
CFN var_22 FE5 S3A FE4 NX 0.000 20.000 1
CFN var_23 FE6 NX FE2 S2A 124.616 20.000 1
CFN var_24 NX FE2 S2B FE6 -1.427 20.000 1
CFN var_25 NX FE2 S2A FE1 86.378 20.000 1
CFN var_26 FE2 S2A FE1 S1A -129.540 20.000 1
CFN var_27 S2A FE1 S4A FE4 0.000 20.000 1
CFN var_28 FE1 S4A FE3 NX 0.000 20.000 1
CFN var_29 S2A FE1 S1A FE4 0.000 20.000 1
CFN var_30 FE1 S1A FE2 NX 100.248 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
CFN chir_01 S2A FE3 FE2 FE1 positiv
. . . . .
CFN chir_02 S4B FE7 MO1 FE5 negativ
. . . . .
CFN chir_03 S1B MO1 FE6 FE5 negativ
. . . . .
CFN chir_04 S3B FE7 MO1 FE6 positiv
. . . . .
CFN chir_05 NX FE4 FE3 FE7 negativ
. . . . .
CFN chir_06 MO1 S3B . S4B cross4
S1B . . . .
CFN chir_07 FE6 NX . S3B cross3
S1B S2B . . .
# ------------------------------------------------------
|
