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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
HC0 HC0 '2 IRON/2 SULFUR/6 CARBONYL/1 WATER I' non-polymer 24 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HC0
#
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
HC0 O7 O O 0.000 47.296 20.401 18.084
HC0 C7 C C1 0.000 48.140 20.994 18.493
HC0 H77 H H 0.000 47.606 21.910 18.302
HC0 FE2 FE FE 0.000 49.549 21.931 19.173
HC0 S1 S S2 0.000 49.707 23.348 17.350
HC0 S2 S S2 0.000 51.311 23.213 19.876
HC0 C6 C C1 0.000 49.578 20.903 20.706
HC0 H66 H H 0.000 48.840 21.532 21.175
HC0 O6 O O 0.000 49.636 20.238 21.621
HC0 C8 C C1 0.000 48.465 23.169 19.909
HC0 H88 H H 0.000 48.889 22.983 20.881
HC0 O8 O O 0.000 47.780 23.943 20.339
HC0 C5 C C 0.000 50.795 20.399 18.390
HC0 O5 O O 0.000 50.612 19.395 17.923
HC0 FE1 FE FE 0.000 51.683 22.203 17.717
HC0 O1 O O 0.000 50.076 25.405 19.007
HC0 HO12 H H 0.000 49.029 25.736 19.747
HC0 HO11 H H 0.000 50.304 26.707 18.924
HC0 C3 C C1 0.000 53.233 21.372 18.209
HC0 H33 H H 0.000 53.753 21.829 17.384
HC0 O3 O O 0.000 54.172 20.853 18.528
HC0 C4 C C1 0.000 51.649 21.479 16.035
HC0 H44 H H 0.000 52.559 20.936 16.229
HC0 O4 O O 0.000 51.592 21.050 14.981
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
HC0 O7 n/a C7 START
HC0 C7 O7 FE2 .
HC0 H77 C7 . .
HC0 FE2 C7 C5 .
HC0 S1 FE2 . .
HC0 S2 FE2 . .
HC0 C6 FE2 O6 .
HC0 H66 C6 . .
HC0 O6 C6 . .
HC0 C8 FE2 O8 .
HC0 H88 C8 . .
HC0 O8 C8 . .
HC0 C5 FE2 FE1 .
HC0 O5 C5 . .
HC0 FE1 C5 C4 .
HC0 O1 FE1 HO11 .
HC0 HO12 O1 . .
HC0 HO11 O1 . .
HC0 C3 FE1 O3 .
HC0 H33 C3 . .
HC0 O3 C3 . .
HC0 C4 FE1 O4 .
HC0 H44 C4 . .
HC0 O4 C4 . END
HC0 FE1 FE2 . ADD
HC0 FE1 S1 . ADD
HC0 FE1 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
HC0 FE1 FE2 single 2.470 0.020
HC0 FE1 S1 single 2.235 0.020
HC0 FE1 S2 single 2.235 0.020
HC0 O1 FE1 single 2.040 0.020
HC0 C3 FE1 single 1.900 0.020
HC0 C4 FE1 single 1.900 0.020
HC0 FE1 C5 single 1.900 0.020
HC0 S1 FE2 single 2.235 0.020
HC0 S2 FE2 single 2.235 0.020
HC0 C5 FE2 single 1.900 0.020
HC0 C6 FE2 single 1.900 0.020
HC0 FE2 C7 single 1.900 0.020
HC0 C8 FE2 single 1.900 0.020
HC0 HO11 O1 single 1.040 0.020
HC0 HO12 O1 single 1.040 0.020
HC0 O8 C8 double 1.220 0.020
HC0 O3 C3 double 1.220 0.020
HC0 O4 C4 double 1.220 0.020
HC0 O5 C5 double 1.220 0.020
HC0 O6 C6 double 1.220 0.020
HC0 C7 O7 double 1.220 0.020
HC0 H33 C3 single 1.077 0.020
HC0 H44 C4 single 1.077 0.020
HC0 H66 C6 single 1.077 0.020
HC0 H77 C7 single 1.077 0.020
HC0 H88 C8 single 1.077 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
HC0 O7 C7 H77 123.000 3.000
HC0 O7 C7 FE2 120.000 3.000
HC0 H77 C7 FE2 120.000 3.000
HC0 C7 FE2 S1 90.000 3.000
HC0 C7 FE2 S2 180.000 3.000
HC0 C7 FE2 C6 90.000 3.000
HC0 C7 FE2 C8 90.000 3.000
HC0 C7 FE2 C5 90.000 3.000
HC0 C7 FE2 FE1 90.000 3.000
HC0 S1 FE2 S2 90.000 3.000
HC0 S1 FE2 C6 180.000 3.000
HC0 S2 FE2 C6 90.000 3.000
HC0 S1 FE2 C8 90.000 3.000
HC0 S2 FE2 C8 90.000 3.000
HC0 C6 FE2 C8 90.000 3.000
HC0 S1 FE2 C5 90.000 3.000
HC0 S2 FE2 C5 90.000 3.000
HC0 C6 FE2 C5 90.000 3.000
HC0 C8 FE2 C5 180.000 3.000
HC0 S1 FE2 FE1 56.456 3.000
HC0 S2 FE2 FE1 56.456 3.000
HC0 C6 FE2 FE1 90.000 3.000
HC0 C8 FE2 FE1 90.000 3.000
HC0 C5 FE2 FE1 49.458 3.000
HC0 FE2 S1 FE1 67.087 3.000
HC0 FE2 S2 FE1 67.087 3.000
HC0 FE2 C6 H66 120.000 3.000
HC0 FE2 C6 O6 120.000 3.000
HC0 H66 C6 O6 123.000 3.000
HC0 FE2 C8 H88 120.000 3.000
HC0 FE2 C8 O8 120.000 3.000
HC0 H88 C8 O8 123.000 3.000
HC0 FE2 C5 O5 120.000 3.000
HC0 FE2 C5 FE1 81.083 3.000
HC0 O5 C5 FE1 120.000 3.000
HC0 C5 FE1 O1 90.000 3.000
HC0 C5 FE1 C3 90.000 3.000
HC0 C5 FE1 C4 90.000 3.000
HC0 C5 FE1 FE2 49.458 3.000
HC0 C5 FE1 S1 90.000 3.000
HC0 C5 FE1 S2 90.000 3.000
HC0 O1 FE1 C3 90.000 3.000
HC0 O1 FE1 C4 90.000 3.000
HC0 C3 FE1 C4 90.000 3.000
HC0 FE2 FE1 S1 56.456 3.000
HC0 FE2 FE1 S2 56.456 3.000
HC0 S1 FE1 S2 90.000 3.000
HC0 O1 FE1 FE2 90.000 3.000
HC0 C3 FE1 FE2 90.000 3.000
HC0 C4 FE1 FE2 90.000 3.000
HC0 O1 FE1 S1 90.000 3.000
HC0 C3 FE1 S1 180.000 3.000
HC0 C4 FE1 S1 90.000 3.000
HC0 O1 FE1 S2 90.000 3.000
HC0 C3 FE1 S2 90.000 3.000
HC0 C4 FE1 S2 180.000 3.000
HC0 FE1 O1 HO12 120.000 3.000
HC0 FE1 O1 HO11 120.000 3.000
HC0 HO12 O1 HO11 120.000 3.000
HC0 FE1 C3 H33 120.000 3.000
HC0 FE1 C3 O3 120.000 3.000
HC0 H33 C3 O3 123.000 3.000
HC0 FE1 C4 H44 120.000 3.000
HC0 FE1 C4 O4 120.000 3.000
HC0 H44 C4 O4 123.000 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
HC0 var_1 O7 C7 FE2 C5 -170.750 20.000 1
HC0 var_2 C7 FE2 S1 FE1 -122.077 20.000 1
HC0 var_3 C7 FE2 S2 FE1 -121.501 20.000 1
HC0 var_4 C7 FE2 C6 O6 93.891 20.000 1
HC0 var_5 C7 FE2 C8 O8 -56.473 20.000 1
HC0 var_6 C7 FE2 C5 FE1 130.570 20.000 1
HC0 var_7 FE2 C5 FE1 C4 -128.329 20.000 1
HC0 var_8 C5 FE1 FE2 C7 -59.805 20.000 1
HC0 var_9 C5 FE1 S1 FE2 34.858 20.000 1
HC0 var_10 C5 FE1 S2 FE2 -40.666 20.000 1
HC0 var_11 C5 FE1 O1 HO11 175.969 20.000 1
HC0 var_12 C5 FE1 C3 O3 -35.566 20.000 1
HC0 var_13 C5 FE1 C4 O4 97.558 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
HC0 plan-1 C3 0.020
HC0 plan-1 FE1 0.020
HC0 plan-1 O3 0.020
HC0 plan-1 H33 0.020
HC0 plan-2 C4 0.020
HC0 plan-2 FE1 0.020
HC0 plan-2 O4 0.020
HC0 plan-2 H44 0.020
HC0 plan-3 C5 0.020
HC0 plan-3 FE1 0.020
HC0 plan-3 FE2 0.020
HC0 plan-3 O5 0.020
HC0 plan-4 C6 0.020
HC0 plan-4 FE2 0.020
HC0 plan-4 O6 0.020
HC0 plan-4 H66 0.020
HC0 plan-5 C7 0.020
HC0 plan-5 FE2 0.020
HC0 plan-5 O7 0.020
HC0 plan-5 H77 0.020
HC0 plan-6 C8 0.020
HC0 plan-6 FE2 0.020
HC0 plan-6 O8 0.020
HC0 plan-6 H88 0.020
# ------------------------------------------------------
|
