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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
369 369 '5-(4-hydroxyphenoxy)-6-(3-hydroxyphe' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_369
#
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
369 O4 O OH1 0.000 0.000 0.000 0.000
369 HO4 H H 0.000 0.404 -0.526 0.704
369 C22 C CR6 0.000 -1.200 0.477 0.424
369 C21 C CR16 0.000 -1.271 1.706 1.067
369 H21 H H 0.000 -0.368 2.282 1.230
369 C20 C CR16 0.000 -2.488 2.196 1.500
369 H20 H H 0.000 -2.538 3.154 2.001
369 C19 C CR16 0.000 -3.642 1.465 1.294
369 H19 H H 0.000 -4.595 1.851 1.634
369 C23 C CR16 0.000 -2.352 -0.262 0.213
369 H23 H H 0.000 -2.298 -1.220 -0.289
369 C18 C CR6 0.000 -3.580 0.230 0.650
369 C17 C CR6 0.000 -4.817 -0.556 0.428
369 C10 C CR6 0.000 -5.809 -0.061 -0.409
369 O2 O O2 0.000 -5.652 1.141 -1.021
369 C11 C CR6 0.000 -6.092 2.250 -0.370
369 C16 C CR16 0.000 -6.680 2.133 0.881
369 H16 H H 0.000 -6.789 1.158 1.339
369 C15 C CR16 0.000 -7.127 3.260 1.542
369 H15 H H 0.000 -7.585 3.169 2.519
369 C14 C CR6 0.000 -6.987 4.509 0.955
369 O3 O OH1 0.000 -7.427 5.619 1.606
369 HO3 H H 0.000 -8.349 5.788 1.367
369 C13 C CR16 0.000 -6.399 4.626 -0.296
369 H13 H H 0.000 -6.290 5.602 -0.754
369 C12 C CR16 0.000 -5.953 3.499 -0.957
369 H12 H H 0.000 -5.494 3.591 -1.934
369 C2 C CR6 0.000 -4.978 -1.795 1.066
369 C1 C CH3 0.000 -3.889 -2.312 1.971
369 H1B H H 0.000 -3.379 -1.495 2.413
369 H1A H H 0.000 -4.316 -2.914 2.730
369 H1 H H 0.000 -3.205 -2.890 1.405
369 C3 C CR16 0.000 -6.102 -2.536 0.882
369 H3 H H 0.000 -6.211 -3.488 1.385
369 C4 C CR66 0.000 -7.124 -2.067 0.036
369 C9 C CR66 0.000 -6.980 -0.815 -0.613
369 C8 C CR16 0.000 -8.008 -0.346 -1.448
369 H8 H H 0.000 -7.916 0.617 -1.936
369 C7 C CR16 0.000 -9.119 -1.106 -1.643
369 H7 H H 0.000 -9.898 -0.754 -2.308
369 C6 C CR6 0.000 -9.269 -2.337 -0.996
369 O1 O OH1 0.000 -10.400 -3.065 -1.193
369 HO1 H H 0.000 -11.061 -2.818 -0.532
369 C5 C CR16 0.000 -8.294 -2.817 -0.169
369 H5 H H 0.000 -8.421 -3.772 0.326
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
369 O4 n/a C22 START
369 HO4 O4 . .
369 C22 O4 C23 .
369 C21 C22 C20 .
369 H21 C21 . .
369 C20 C21 C19 .
369 H20 C20 . .
369 C19 C20 H19 .
369 H19 C19 . .
369 C23 C22 C18 .
369 H23 C23 . .
369 C18 C23 C17 .
369 C17 C18 C2 .
369 C10 C17 O2 .
369 O2 C10 C11 .
369 C11 O2 C12 .
369 C16 C11 C15 .
369 H16 C16 . .
369 C15 C16 C14 .
369 H15 C15 . .
369 C14 C15 C13 .
369 O3 C14 HO3 .
369 HO3 O3 . .
369 C13 C14 H13 .
369 H13 C13 . .
369 C12 C11 H12 .
369 H12 C12 . .
369 C2 C17 C3 .
369 C1 C2 H1 .
369 H1B C1 . .
369 H1A C1 . .
369 H1 C1 . .
369 C3 C2 C4 .
369 H3 C3 . .
369 C4 C3 C9 .
369 C9 C4 C8 .
369 C8 C9 C7 .
369 H8 C8 . .
369 C7 C8 C6 .
369 H7 C7 . .
369 C6 C7 C5 .
369 O1 C6 HO1 .
369 HO1 O1 . .
369 C5 C6 H5 .
369 H5 C5 . END
369 C10 C9 . ADD
369 C12 C13 . ADD
369 C19 C18 . ADD
369 C4 C5 . 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
369 C10 C9 double 1.490 0.020
369 O2 C10 single 1.370 0.020
369 C10 C17 single 1.487 0.020
369 C12 C13 double 1.390 0.020
369 C12 C11 single 1.390 0.020
369 C13 C14 single 1.390 0.020
369 C14 C15 double 1.390 0.020
369 C15 C16 single 1.390 0.020
369 C19 C18 double 1.390 0.020
369 C19 C20 single 1.390 0.020
369 C21 C22 single 1.390 0.020
369 C20 C21 double 1.390 0.020
369 C23 C22 double 1.390 0.020
369 C22 O4 single 1.362 0.020
369 C18 C23 single 1.390 0.020
369 C1 C2 single 1.506 0.020
369 C3 C2 single 1.390 0.020
369 C2 C17 double 1.487 0.020
369 C4 C3 double 1.390 0.020
369 C4 C5 single 1.390 0.020
369 C9 C4 single 1.490 0.020
369 C5 C6 double 1.390 0.020
369 O1 C6 single 1.362 0.020
369 C6 C7 single 1.390 0.020
369 C7 C8 double 1.390 0.020
369 C8 C9 single 1.390 0.020
369 C11 O2 single 1.370 0.020
369 C16 C11 double 1.390 0.020
369 O3 C14 single 1.362 0.020
369 C17 C18 single 1.487 0.020
369 H12 C12 single 1.083 0.020
369 H13 C13 single 1.083 0.020
369 H15 C15 single 1.083 0.020
369 H19 C19 single 1.083 0.020
369 H21 C21 single 1.083 0.020
369 H23 C23 single 1.083 0.020
369 H1 C1 single 1.059 0.020
369 H1A C1 single 1.059 0.020
369 H1B C1 single 1.059 0.020
369 H3 C3 single 1.083 0.020
369 H5 C5 single 1.083 0.020
369 HO1 O1 single 0.967 0.020
369 H7 C7 single 1.083 0.020
369 H8 C8 single 1.083 0.020
369 HO3 O3 single 0.967 0.020
369 H16 C16 single 1.083 0.020
369 H20 C20 single 1.083 0.020
369 HO4 O4 single 0.967 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
369 HO4 O4 C22 109.470 3.000
369 O4 C22 C21 120.000 3.000
369 O4 C22 C23 120.000 3.000
369 C21 C22 C23 120.000 3.000
369 C22 C21 H21 120.000 3.000
369 C22 C21 C20 120.000 3.000
369 H21 C21 C20 120.000 3.000
369 C21 C20 H20 120.000 3.000
369 C21 C20 C19 120.000 3.000
369 H20 C20 C19 120.000 3.000
369 C20 C19 H19 120.000 3.000
369 C20 C19 C18 120.000 3.000
369 H19 C19 C18 120.000 3.000
369 C22 C23 H23 120.000 3.000
369 C22 C23 C18 120.000 3.000
369 H23 C23 C18 120.000 3.000
369 C23 C18 C17 120.000 3.000
369 C23 C18 C19 120.000 3.000
369 C17 C18 C19 120.000 3.000
369 C18 C17 C10 120.000 3.000
369 C18 C17 C2 120.000 3.000
369 C10 C17 C2 120.000 3.000
369 C17 C10 O2 120.000 3.000
369 C17 C10 C9 120.000 3.000
369 O2 C10 C9 120.000 3.000
369 C10 O2 C11 120.000 3.000
369 O2 C11 C16 120.000 3.000
369 O2 C11 C12 120.000 3.000
369 C16 C11 C12 120.000 3.000
369 C11 C16 H16 120.000 3.000
369 C11 C16 C15 120.000 3.000
369 H16 C16 C15 120.000 3.000
369 C16 C15 H15 120.000 3.000
369 C16 C15 C14 120.000 3.000
369 H15 C15 C14 120.000 3.000
369 C15 C14 O3 120.000 3.000
369 C15 C14 C13 120.000 3.000
369 O3 C14 C13 120.000 3.000
369 C14 O3 HO3 109.470 3.000
369 C14 C13 H13 120.000 3.000
369 C14 C13 C12 120.000 3.000
369 H13 C13 C12 120.000 3.000
369 C11 C12 H12 120.000 3.000
369 C11 C12 C13 120.000 3.000
369 H12 C12 C13 120.000 3.000
369 C17 C2 C1 120.000 3.000
369 C17 C2 C3 120.000 3.000
369 C1 C2 C3 120.000 3.000
369 C2 C1 H1B 109.470 3.000
369 C2 C1 H1A 109.470 3.000
369 C2 C1 H1 109.470 3.000
369 H1B C1 H1A 109.470 3.000
369 H1B C1 H1 109.470 3.000
369 H1A C1 H1 109.470 3.000
369 C2 C3 H3 120.000 3.000
369 C2 C3 C4 120.000 3.000
369 H3 C3 C4 120.000 3.000
369 C3 C4 C9 120.000 3.000
369 C3 C4 C5 120.000 3.000
369 C9 C4 C5 120.000 3.000
369 C4 C9 C8 120.000 3.000
369 C4 C9 C10 120.000 3.000
369 C8 C9 C10 120.000 3.000
369 C9 C8 H8 120.000 3.000
369 C9 C8 C7 120.000 3.000
369 H8 C8 C7 120.000 3.000
369 C8 C7 H7 120.000 3.000
369 C8 C7 C6 120.000 3.000
369 H7 C7 C6 120.000 3.000
369 C7 C6 O1 120.000 3.000
369 C7 C6 C5 120.000 3.000
369 O1 C6 C5 120.000 3.000
369 C6 O1 HO1 109.470 3.000
369 C6 C5 H5 120.000 3.000
369 C6 C5 C4 120.000 3.000
369 H5 C5 C4 120.000 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
369 var_1 HO4 O4 C22 C23 -90.089 20.000 1
369 CONST_1 O4 C22 C21 C20 180.000 0.000 0
369 CONST_2 C22 C21 C20 C19 0.000 0.000 0
369 CONST_3 C21 C20 C19 C18 0.000 0.000 0
369 CONST_4 C20 C19 C18 C23 0.000 0.000 0
369 CONST_5 O4 C22 C23 C18 180.000 0.000 0
369 CONST_6 C22 C23 C18 C17 180.000 0.000 0
369 CONST_7 C23 C18 C17 C2 0.000 0.000 0
369 CONST_8 C18 C17 C10 O2 0.000 0.000 0
369 CONST_9 C17 C10 C9 C4 0.000 0.000 0
369 var_2 C17 C10 O2 C11 -89.701 20.000 1
369 var_3 C10 O2 C11 C12 -179.983 20.000 1
369 CONST_10 O2 C11 C16 C15 180.000 0.000 0
369 CONST_11 C11 C16 C15 C14 0.000 0.000 0
369 CONST_12 C16 C15 C14 C13 0.000 0.000 0
369 var_4 C15 C14 O3 HO3 -89.992 20.000 1
369 CONST_13 C15 C14 C13 C12 0.000 0.000 0
369 CONST_14 O2 C11 C12 C13 180.000 0.000 0
369 CONST_15 C11 C12 C13 C14 0.000 0.000 0
369 CONST_16 C18 C17 C2 C3 180.000 0.000 0
369 var_5 C17 C2 C1 H1 -90.034 20.000 1
369 CONST_17 C17 C2 C3 C4 0.000 0.000 0
369 CONST_18 C2 C3 C4 C9 0.000 0.000 0
369 CONST_19 C3 C4 C5 C6 180.000 0.000 0
369 CONST_20 C3 C4 C9 C8 180.000 0.000 0
369 CONST_21 C4 C9 C8 C7 0.000 0.000 0
369 CONST_22 C9 C8 C7 C6 0.000 0.000 0
369 CONST_23 C8 C7 C6 C5 0.000 0.000 0
369 var_6 C7 C6 O1 HO1 -90.039 20.000 1
369 CONST_24 C7 C6 C5 C4 0.000 0.000 0
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
369 plan-1 C10 0.020
369 plan-1 C9 0.020
369 plan-1 O2 0.020
369 plan-1 C17 0.020
369 plan-1 C2 0.020
369 plan-1 C3 0.020
369 plan-1 C1 0.020
369 plan-1 C4 0.020
369 plan-1 H3 0.020
369 plan-1 C5 0.020
369 plan-1 C6 0.020
369 plan-1 C7 0.020
369 plan-1 C8 0.020
369 plan-1 H5 0.020
369 plan-1 O1 0.020
369 plan-1 H7 0.020
369 plan-1 H8 0.020
369 plan-1 C18 0.020
369 plan-2 C12 0.020
369 plan-2 C13 0.020
369 plan-2 C11 0.020
369 plan-2 H12 0.020
369 plan-2 C15 0.020
369 plan-2 C14 0.020
369 plan-2 C16 0.020
369 plan-2 H13 0.020
369 plan-2 H15 0.020
369 plan-2 O2 0.020
369 plan-2 O3 0.020
369 plan-2 H16 0.020
369 plan-3 C19 0.020
369 plan-3 C18 0.020
369 plan-3 C20 0.020
369 plan-3 H19 0.020
369 plan-3 C21 0.020
369 plan-3 C22 0.020
369 plan-3 C23 0.020
369 plan-3 H21 0.020
369 plan-3 O4 0.020
369 plan-3 H23 0.020
369 plan-3 C17 0.020
369 plan-3 H20 0.020
# ------------------------------------------------------
|
