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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
POD POD '"9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POD
#
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
POD O5 O O -0.500 0.000 0.000 0.000
POD C13 C C 0.000 -0.959 0.478 0.645
POD C10 C CH1 0.000 -2.232 -0.228 1.004
POD H10 H H 0.000 -2.129 -0.729 1.977
POD C11 C CH1 0.000 -2.793 -1.187 -0.026
POD H11 H H 0.000 -2.160 -2.084 -0.084
POD C14 C CR6 0.000 -2.848 -0.513 -1.371
POD C19 C CR16 0.000 -3.948 0.246 -1.718
POD H19 H H 0.000 -4.770 0.357 -1.021
POD C18 C CR6 0.000 -4.003 0.868 -2.956
POD O8 O O2 0.000 -5.086 1.616 -3.295
POD C22 C CH3 0.000 -5.984 1.571 -2.184
POD H223 H H 0.000 -6.265 0.567 -1.997
POD H222 H H 0.000 -5.506 1.968 -1.326
POD H221 H H 0.000 -6.848 2.143 -2.403
POD C17 C CR6 0.000 -2.945 0.730 -3.848
POD O7 O O2 0.000 -2.995 1.338 -5.064
POD C21 C CH3 0.000 -2.416 2.634 -4.901
POD H213 H H 0.000 -2.971 3.182 -4.184
POD H212 H H 0.000 -1.414 2.535 -4.570
POD H211 H H 0.000 -2.432 3.148 -5.827
POD C16 C CR6 0.000 -1.843 -0.039 -3.498
POD O6 O O2 0.000 -0.809 -0.182 -4.369
POD C20 C CH3 0.000 0.161 -1.013 -3.727
POD H203 H H 0.000 0.485 -0.551 -2.831
POD H202 H H 0.000 -0.273 -1.953 -3.501
POD H201 H H 0.000 0.989 -1.153 -4.371
POD C15 C CR16 0.000 -1.797 -0.657 -2.257
POD H15 H H 0.000 -0.935 -1.253 -1.982
POD C5 C CR6 0.000 -4.195 -1.576 0.413
POD C4 C CR16 0.000 -4.713 -2.725 -0.193
POD H4 H H 0.000 -4.140 -3.282 -0.925
POD C3 C CR6 0.000 -5.986 -3.123 0.178
POD O1 O O2 0.000 -6.723 -4.184 -0.224
POD C1 C CH2 0.000 -7.767 -4.323 0.763
POD H11A H H 0.000 -7.485 -5.011 1.563
POD H12 H H 0.000 -8.710 -4.648 0.320
POD O2 O O2 0.000 -7.920 -2.993 1.302
POD C2 C CR6 0.000 -6.725 -2.388 1.117
POD C7 C CR16 0.000 -6.202 -1.242 1.690
POD H7 H H 0.000 -6.770 -0.672 2.414
POD C6 C CR6 0.000 -4.920 -0.843 1.306
POD C8 C CH1 0.000 -4.396 0.426 1.954
POD H8 H H 0.000 -4.033 0.205 2.967
POD O3 O OH1 0.000 -5.437 1.404 2.016
POD HO3 H H 0.000 -6.163 1.068 2.559
POD C9 C CH1 0.000 -3.253 0.948 1.103
POD H9 H H 0.000 -3.595 1.281 0.113
POD C12 C CH2 0.000 -2.340 1.984 1.776
POD H122 H H 0.000 -2.229 1.850 2.854
POD H121 H H 0.000 -2.607 3.021 1.565
POD O4 O O2 -0.500 -1.035 1.646 1.087
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
POD O5 n/a C13 START
POD C13 O5 C10 .
POD C10 C13 C11 .
POD H10 C10 . .
POD C11 C10 C5 .
POD H11 C11 . .
POD C14 C11 C19 .
POD C19 C14 C18 .
POD H19 C19 . .
POD C18 C19 C17 .
POD O8 C18 C22 .
POD C22 O8 H221 .
POD H223 C22 . .
POD H222 C22 . .
POD H221 C22 . .
POD C17 C18 C16 .
POD O7 C17 C21 .
POD C21 O7 H211 .
POD H213 C21 . .
POD H212 C21 . .
POD H211 C21 . .
POD C16 C17 C15 .
POD O6 C16 C20 .
POD C20 O6 H201 .
POD H203 C20 . .
POD H202 C20 . .
POD H201 C20 . .
POD C15 C16 H15 .
POD H15 C15 . .
POD C5 C11 C4 .
POD C4 C5 C3 .
POD H4 C4 . .
POD C3 C4 O1 .
POD O1 C3 C1 .
POD C1 O1 O2 .
POD H11A C1 . .
POD H12 C1 . .
POD O2 C1 C2 .
POD C2 O2 C7 .
POD C7 C2 C6 .
POD H7 C7 . .
POD C6 C7 C8 .
POD C8 C6 C9 .
POD H8 C8 . .
POD O3 C8 HO3 .
POD HO3 O3 . .
POD C9 C8 C12 .
POD H9 C9 . .
POD C12 C9 O4 .
POD H122 C12 . .
POD H121 C12 . .
POD O4 C12 . END
POD C13 O4 . ADD
POD C10 C9 . ADD
POD C5 C6 . ADD
POD C2 C3 . ADD
POD C14 C15 . 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
POD C13 O5 deloc 1.220 0.020
POD C13 O4 deloc 1.454 0.020
POD C10 C13 single 1.500 0.020
POD O4 C12 single 1.426 0.020
POD C10 C9 single 1.524 0.020
POD C11 C10 single 1.524 0.020
POD H10 C10 single 1.099 0.020
POD C12 C9 single 1.524 0.020
POD C9 C8 single 1.524 0.020
POD H9 C9 single 1.099 0.020
POD H121 C12 single 1.092 0.020
POD H122 C12 single 1.092 0.020
POD C5 C11 single 1.480 0.020
POD C14 C11 single 1.480 0.020
POD H11 C11 single 1.099 0.020
POD C5 C6 single 1.487 0.020
POD C4 C5 double 1.390 0.020
POD C8 C6 single 1.480 0.020
POD C6 C7 double 1.390 0.020
POD O3 C8 single 1.432 0.020
POD H8 C8 single 1.099 0.020
POD HO3 O3 single 0.967 0.020
POD C7 C2 single 1.390 0.020
POD H7 C7 single 1.083 0.020
POD C2 C3 double 1.487 0.020
POD C2 O2 single 1.370 0.020
POD C3 C4 single 1.390 0.020
POD O1 C3 single 1.370 0.020
POD H4 C4 single 1.083 0.020
POD O2 C1 single 1.426 0.020
POD C1 O1 single 1.426 0.020
POD H11A C1 single 1.092 0.020
POD H12 C1 single 1.092 0.020
POD C14 C15 single 1.390 0.020
POD C19 C14 double 1.390 0.020
POD C15 C16 double 1.390 0.020
POD H15 C15 single 1.083 0.020
POD O6 C16 single 1.370 0.020
POD C16 C17 single 1.487 0.020
POD C20 O6 single 1.426 0.020
POD H201 C20 single 1.059 0.020
POD H202 C20 single 1.059 0.020
POD H203 C20 single 1.059 0.020
POD O7 C17 single 1.370 0.020
POD C17 C18 double 1.487 0.020
POD C21 O7 single 1.426 0.020
POD H211 C21 single 1.059 0.020
POD H212 C21 single 1.059 0.020
POD H213 C21 single 1.059 0.020
POD C18 C19 single 1.390 0.020
POD O8 C18 single 1.370 0.020
POD H19 C19 single 1.083 0.020
POD C22 O8 single 1.426 0.020
POD H221 C22 single 1.059 0.020
POD H222 C22 single 1.059 0.020
POD H223 C22 single 1.059 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
POD O5 C13 C10 120.500 3.000
POD O5 C13 O4 119.000 3.000
POD C10 C13 O4 120.000 3.000
POD C13 C10 H10 108.810 3.000
POD C13 C10 C11 109.470 3.000
POD C13 C10 C9 109.470 3.000
POD H10 C10 C11 108.340 3.000
POD H10 C10 C9 108.340 3.000
POD C11 C10 C9 111.000 3.000
POD C10 C11 H11 108.340 3.000
POD C10 C11 C14 109.470 3.000
POD C10 C11 C5 109.470 3.000
POD H11 C11 C14 109.470 3.000
POD H11 C11 C5 109.470 3.000
POD C14 C11 C5 109.500 3.000
POD C11 C14 C19 120.000 3.000
POD C11 C14 C15 120.000 3.000
POD C19 C14 C15 120.000 3.000
POD C14 C19 H19 120.000 3.000
POD C14 C19 C18 120.000 3.000
POD H19 C19 C18 120.000 3.000
POD C19 C18 O8 120.000 3.000
POD C19 C18 C17 120.000 3.000
POD O8 C18 C17 120.000 3.000
POD C18 O8 C22 120.000 3.000
POD O8 C22 H223 109.470 3.000
POD O8 C22 H222 109.470 3.000
POD O8 C22 H221 109.470 3.000
POD H223 C22 H222 109.470 3.000
POD H223 C22 H221 109.470 3.000
POD H222 C22 H221 109.470 3.000
POD C18 C17 O7 120.000 3.000
POD C18 C17 C16 120.000 3.000
POD O7 C17 C16 120.000 3.000
POD C17 O7 C21 120.000 3.000
POD O7 C21 H213 109.470 3.000
POD O7 C21 H212 109.470 3.000
POD O7 C21 H211 109.470 3.000
POD H213 C21 H212 109.470 3.000
POD H213 C21 H211 109.470 3.000
POD H212 C21 H211 109.470 3.000
POD C17 C16 O6 120.000 3.000
POD C17 C16 C15 120.000 3.000
POD O6 C16 C15 120.000 3.000
POD C16 O6 C20 120.000 3.000
POD O6 C20 H203 109.470 3.000
POD O6 C20 H202 109.470 3.000
POD O6 C20 H201 109.470 3.000
POD H203 C20 H202 109.470 3.000
POD H203 C20 H201 109.470 3.000
POD H202 C20 H201 109.470 3.000
POD C16 C15 H15 120.000 3.000
POD C16 C15 C14 120.000 3.000
POD H15 C15 C14 120.000 3.000
POD C11 C5 C4 120.000 3.000
POD C11 C5 C6 120.000 3.000
POD C4 C5 C6 120.000 3.000
POD C5 C4 H4 120.000 3.000
POD C5 C4 C3 120.000 3.000
POD H4 C4 C3 120.000 3.000
POD C4 C3 O1 120.000 3.000
POD C4 C3 C2 120.000 3.000
POD O1 C3 C2 120.000 3.000
POD C3 O1 C1 120.000 3.000
POD O1 C1 H11A 109.470 3.000
POD O1 C1 H12 109.470 3.000
POD O1 C1 O2 109.500 3.000
POD H11A C1 H12 107.900 3.000
POD H11A C1 O2 109.470 3.000
POD H12 C1 O2 109.470 3.000
POD C1 O2 C2 120.000 3.000
POD O2 C2 C7 120.000 3.000
POD O2 C2 C3 120.000 3.000
POD C7 C2 C3 120.000 3.000
POD C2 C7 H7 120.000 3.000
POD C2 C7 C6 120.000 3.000
POD H7 C7 C6 120.000 3.000
POD C7 C6 C8 120.000 3.000
POD C7 C6 C5 120.000 3.000
POD C8 C6 C5 120.000 3.000
POD C6 C8 H8 109.470 3.000
POD C6 C8 O3 109.470 3.000
POD C6 C8 C9 109.470 3.000
POD H8 C8 O3 109.470 3.000
POD H8 C8 C9 108.340 3.000
POD O3 C8 C9 109.470 3.000
POD C8 O3 HO3 109.470 3.000
POD C8 C9 H9 108.340 3.000
POD C8 C9 C12 111.000 3.000
POD C8 C9 C10 111.000 3.000
POD H9 C9 C12 108.340 3.000
POD H9 C9 C10 108.340 3.000
POD C12 C9 C10 111.000 3.000
POD C9 C12 H122 109.470 3.000
POD C9 C12 H121 109.470 3.000
POD C9 C12 O4 109.470 3.000
POD H122 C12 H121 107.900 3.000
POD H122 C12 O4 109.470 3.000
POD H121 C12 O4 109.470 3.000
POD C12 O4 C13 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
POD var_1 O5 C13 O4 C12 180.000 20.000 1
POD var_2 O5 C13 C10 C11 -30.000 20.000 3
POD var_3 C13 C10 C9 C8 -150.000 20.000 3
POD var_4 C13 C10 C11 C5 180.000 20.000 3
POD var_5 C10 C11 C14 C19 -86.458 20.000 1
POD CONST_1 C11 C14 C15 C16 180.000 0.000 0
POD CONST_2 C11 C14 C19 C18 180.000 0.000 0
POD CONST_3 C14 C19 C18 C17 0.000 0.000 0
POD var_6 C19 C18 O8 C22 0.014 20.000 1
POD var_7 C18 O8 C22 H221 179.976 20.000 1
POD CONST_4 C19 C18 C17 C16 0.000 0.000 0
POD var_8 C18 C17 O7 C21 90.045 20.000 1
POD var_9 C17 O7 C21 H211 179.993 20.000 1
POD CONST_5 C18 C17 C16 C15 0.000 0.000 0
POD var_10 C17 C16 O6 C20 179.760 20.000 1
POD var_11 C16 O6 C20 H201 -179.983 20.000 1
POD CONST_6 C17 C16 C15 C14 0.000 0.000 0
POD var_12 C10 C11 C5 C4 -150.000 20.000 1
POD CONST_7 C11 C5 C6 C7 180.000 0.000 0
POD CONST_8 C11 C5 C4 C3 180.000 0.000 0
POD CONST_9 C5 C4 C3 O1 180.000 0.000 0
POD var_13 C4 C3 O1 C1 150.000 20.000 1
POD var_14 C3 O1 C1 O2 30.000 20.000 1
POD var_15 O1 C1 O2 C2 -30.000 20.000 1
POD var_16 C1 O2 C2 C7 -150.000 20.000 1
POD CONST_10 O2 C2 C3 C4 180.000 0.000 0
POD CONST_11 O2 C2 C7 C6 180.000 0.000 0
POD CONST_12 C2 C7 C6 C8 180.000 0.000 0
POD var_17 C7 C6 C8 C9 -150.000 20.000 1
POD var_18 C6 C8 O3 HO3 61.501 20.000 1
POD var_19 C6 C8 C9 C12 -150.000 20.000 3
POD var_20 C8 C9 C12 O4 150.000 20.000 3
POD var_21 C9 C12 O4 C13 -30.000 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
POD chir_01 C10 C13 C9 C11 negativ
POD chir_02 C9 C10 C12 C8 positiv
POD chir_03 C11 C10 C5 C14 negativ
POD chir_04 C8 C9 C6 O3 positiv
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
POD plan-1 C13 0.020
POD plan-1 O5 0.020
POD plan-1 O4 0.020
POD plan-1 C10 0.020
POD plan-2 C5 0.020
POD plan-2 C11 0.020
POD plan-2 C6 0.020
POD plan-2 C4 0.020
POD plan-2 C7 0.020
POD plan-2 C2 0.020
POD plan-2 C3 0.020
POD plan-2 C8 0.020
POD plan-2 H7 0.020
POD plan-2 O2 0.020
POD plan-2 O1 0.020
POD plan-2 H4 0.020
POD plan-3 C14 0.020
POD plan-3 C11 0.020
POD plan-3 C15 0.020
POD plan-3 C19 0.020
POD plan-3 C16 0.020
POD plan-3 C17 0.020
POD plan-3 C18 0.020
POD plan-3 H15 0.020
POD plan-3 O6 0.020
POD plan-3 O7 0.020
POD plan-3 O8 0.020
POD plan-3 H19 0.020
# ------------------------------------------------------
|
