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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
HT HT '2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-P' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HT
#
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
HT O1 O OH1 0.000 0.000 0.000 0.000
HT HO1 H H 0.000 0.305 -0.017 0.917
HT C1 C CR6 0.000 -1.346 -0.182 -0.032
HT C6 C CR16 0.000 -1.868 -1.464 -0.131
HT H6 H H 0.000 -1.203 -2.317 -0.181
HT C5 C CR16 0.000 -3.234 -1.652 -0.164
HT H5 H H 0.000 -3.642 -2.653 -0.241
HT C4 C CR6 0.000 -4.090 -0.552 -0.098
HT C3 C CR16 0.000 -3.560 0.736 -0.004
HT H3 H H 0.000 -4.221 1.592 0.043
HT C2 C CR16 0.000 -2.194 0.916 0.028
HT H2 H H 0.000 -1.782 1.915 0.100
HT C7 C CR5 0.000 -5.554 -0.750 -0.134
HT N2 N NRD5 0.000 -6.157 -1.910 -0.231
HT C9 C CR56 0.000 -7.494 -1.732 -0.234
HT C10 C CR16 0.000 -8.578 -2.617 -0.314
HT H10 H H 0.000 -8.402 -3.683 -0.388
HT C11 C CR16 0.000 -9.853 -2.137 -0.299
HT H11 H H 0.000 -10.687 -2.826 -0.361
HT C12 C CR6 0.000 -10.094 -0.761 -0.204
HT C13 C CR16 0.000 -9.028 0.133 -0.123
HT H13 H H 0.000 -9.213 1.198 -0.049
HT C8 C CR56 0.000 -7.730 -0.348 -0.139
HT N1 N NR15 0.000 -6.486 0.252 -0.076
HT HN1 H H 0.000 -6.294 1.271 0.001
HT C14 C CR5 0.000 -11.482 -0.255 -0.190
HT N4 N NRD5 0.000 -11.824 1.007 -0.099
HT C16 C CR56 0.000 -13.176 1.116 -0.116
HT C17 C CR16 0.000 -14.052 2.205 -0.052
HT H17 H H 0.000 -13.660 3.211 0.026
HT C18 C CR16 0.000 -15.401 1.999 -0.088
HT H18 H H 0.000 -16.074 2.846 -0.038
HT C19 C CR6 0.000 -15.919 0.710 -0.188
HT C20 C CR16 0.000 -15.069 -0.382 -0.253
HT H20 H H 0.000 -15.475 -1.384 -0.332
HT C15 C CR56 0.000 -13.696 -0.187 -0.218
HT N3 N NR15 0.000 -12.607 -1.035 -0.263
HT HN3 H H 0.000 -12.635 -2.072 -0.337
HT N5 N NT 0.000 -17.304 0.517 -0.223
HT C24 C CH2 0.000 -17.736 -0.391 0.850
HT H241 H H 0.000 -17.516 0.061 1.819
HT H242 H H 0.000 -17.202 -1.339 0.761
HT C23 C CH2 0.000 -19.241 -0.638 0.729
HT H231 H H 0.000 -19.569 -1.290 1.541
HT H232 H H 0.000 -19.456 -1.116 -0.229
HT N6 N NT 0.000 -19.954 0.645 0.810
HT C25 C CH3 0.000 -21.408 0.442 0.774
HT H251 H H 0.000 -21.692 -0.216 1.554
HT H252 H H 0.000 -21.897 1.372 0.900
HT H253 H H 0.000 -21.682 0.022 -0.159
HT C22 C CH2 0.000 -19.521 1.552 -0.261
HT H221 H H 0.000 -20.055 2.501 -0.173
HT H222 H H 0.000 -19.741 1.101 -1.231
HT C21 C CH2 0.000 -18.016 1.799 -0.141
HT H212 H H 0.000 -17.800 2.276 0.818
HT H211 H H 0.000 -17.687 2.452 -0.952
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
HT O1 n/a C1 START
HT HO1 O1 . .
HT C1 O1 C6 .
HT C6 C1 C5 .
HT H6 C6 . .
HT C5 C6 C4 .
HT H5 C5 . .
HT C4 C5 C7 .
HT C3 C4 C2 .
HT H3 C3 . .
HT C2 C3 H2 .
HT H2 C2 . .
HT C7 C4 N2 .
HT N2 C7 C9 .
HT C9 N2 C10 .
HT C10 C9 C11 .
HT H10 C10 . .
HT C11 C10 C12 .
HT H11 C11 . .
HT C12 C11 C14 .
HT C13 C12 C8 .
HT H13 C13 . .
HT C8 C13 N1 .
HT N1 C8 HN1 .
HT HN1 N1 . .
HT C14 C12 N4 .
HT N4 C14 C16 .
HT C16 N4 C17 .
HT C17 C16 C18 .
HT H17 C17 . .
HT C18 C17 C19 .
HT H18 C18 . .
HT C19 C18 N5 .
HT C20 C19 C15 .
HT H20 C20 . .
HT C15 C20 N3 .
HT N3 C15 HN3 .
HT HN3 N3 . .
HT N5 C19 C24 .
HT C24 N5 C23 .
HT H241 C24 . .
HT H242 C24 . .
HT C23 C24 N6 .
HT H231 C23 . .
HT H232 C23 . .
HT N6 C23 C22 .
HT C25 N6 H253 .
HT H251 C25 . .
HT H252 C25 . .
HT H253 C25 . .
HT C22 N6 C21 .
HT H221 C22 . .
HT H222 C22 . .
HT C21 C22 H211 .
HT H212 C21 . .
HT H211 C21 . END
HT C1 C2 . ADD
HT C7 N1 . ADD
HT C8 C9 . ADD
HT C14 N3 . ADD
HT C15 C16 . ADD
HT N5 C21 . 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
HT C1 O1 single 1.362 0.020
HT HO1 O1 single 0.967 0.020
HT C1 C2 double 1.390 0.020
HT C6 C1 single 1.390 0.020
HT C2 C3 single 1.390 0.020
HT H2 C2 single 1.083 0.020
HT C3 C4 double 1.390 0.020
HT H3 C3 single 1.083 0.020
HT C4 C5 single 1.390 0.020
HT C7 C4 single 1.490 0.020
HT C5 C6 double 1.390 0.020
HT H5 C5 single 1.083 0.020
HT H6 C6 single 1.083 0.020
HT C7 N1 single 1.340 0.020
HT N2 C7 double 1.350 0.020
HT N1 C8 single 1.340 0.020
HT HN1 N1 single 1.040 0.020
HT C8 C9 double 1.490 0.020
HT C8 C13 single 1.390 0.020
HT C9 N2 single 1.350 0.020
HT C10 C9 single 1.390 0.020
HT C11 C10 double 1.390 0.020
HT H10 C10 single 1.083 0.020
HT C12 C11 single 1.390 0.020
HT H11 C11 single 1.083 0.020
HT C13 C12 double 1.390 0.020
HT C14 C12 single 1.490 0.020
HT H13 C13 single 1.083 0.020
HT C14 N3 single 1.340 0.020
HT N4 C14 double 1.350 0.020
HT N3 C15 single 1.340 0.020
HT HN3 N3 single 1.040 0.020
HT C15 C16 double 1.490 0.020
HT C15 C20 single 1.390 0.020
HT C16 N4 single 1.350 0.020
HT C17 C16 single 1.390 0.020
HT C18 C17 double 1.390 0.020
HT H17 C17 single 1.083 0.020
HT C19 C18 single 1.390 0.020
HT H18 C18 single 1.083 0.020
HT C20 C19 double 1.390 0.020
HT N5 C19 single 1.405 0.020
HT H20 C20 single 1.083 0.020
HT N5 C21 single 1.469 0.020
HT C24 N5 single 1.469 0.020
HT C21 C22 single 1.524 0.020
HT H211 C21 single 1.092 0.020
HT H212 C21 single 1.092 0.020
HT C22 N6 single 1.469 0.020
HT H221 C22 single 1.092 0.020
HT H222 C22 single 1.092 0.020
HT N6 C23 single 1.469 0.020
HT C25 N6 single 1.469 0.020
HT C23 C24 single 1.524 0.020
HT H231 C23 single 1.092 0.020
HT H232 C23 single 1.092 0.020
HT H241 C24 single 1.092 0.020
HT H242 C24 single 1.092 0.020
HT H253 C25 single 1.059 0.020
HT H252 C25 single 1.059 0.020
HT H251 C25 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
HT HO1 O1 C1 109.470 3.000
HT O1 C1 C6 120.000 3.000
HT O1 C1 C2 120.000 3.000
HT C6 C1 C2 120.000 3.000
HT C1 C6 H6 120.000 3.000
HT C1 C6 C5 120.000 3.000
HT H6 C6 C5 120.000 3.000
HT C6 C5 H5 120.000 3.000
HT C6 C5 C4 120.000 3.000
HT H5 C5 C4 120.000 3.000
HT C5 C4 C3 120.000 3.000
HT C5 C4 C7 120.000 3.000
HT C3 C4 C7 120.000 3.000
HT C4 C3 H3 120.000 3.000
HT C4 C3 C2 120.000 3.000
HT H3 C3 C2 120.000 3.000
HT C3 C2 H2 120.000 3.000
HT C3 C2 C1 120.000 3.000
HT H2 C2 C1 120.000 3.000
HT C4 C7 N2 126.000 3.000
HT C4 C7 N1 108.000 3.000
HT N2 C7 N1 108.000 3.000
HT C7 N2 C9 108.000 3.000
HT N2 C9 C10 132.000 3.000
HT N2 C9 C8 108.000 3.000
HT C10 C9 C8 120.000 3.000
HT C9 C10 H10 120.000 3.000
HT C9 C10 C11 120.000 3.000
HT H10 C10 C11 120.000 3.000
HT C10 C11 H11 120.000 3.000
HT C10 C11 C12 120.000 3.000
HT H11 C11 C12 120.000 3.000
HT C11 C12 C13 120.000 3.000
HT C11 C12 C14 120.000 3.000
HT C13 C12 C14 120.000 3.000
HT C12 C13 H13 120.000 3.000
HT C12 C13 C8 120.000 3.000
HT H13 C13 C8 120.000 3.000
HT C13 C8 N1 132.000 3.000
HT C13 C8 C9 120.000 3.000
HT N1 C8 C9 108.000 3.000
HT C8 N1 HN1 126.000 3.000
HT C8 N1 C7 108.000 3.000
HT HN1 N1 C7 126.000 3.000
HT C12 C14 N4 126.000 3.000
HT C12 C14 N3 108.000 3.000
HT N4 C14 N3 108.000 3.000
HT C14 N4 C16 108.000 3.000
HT N4 C16 C17 132.000 3.000
HT N4 C16 C15 108.000 3.000
HT C17 C16 C15 120.000 3.000
HT C16 C17 H17 120.000 3.000
HT C16 C17 C18 120.000 3.000
HT H17 C17 C18 120.000 3.000
HT C17 C18 H18 120.000 3.000
HT C17 C18 C19 120.000 3.000
HT H18 C18 C19 120.000 3.000
HT C18 C19 C20 120.000 3.000
HT C18 C19 N5 120.000 3.000
HT C20 C19 N5 120.000 3.000
HT C19 C20 H20 120.000 3.000
HT C19 C20 C15 120.000 3.000
HT H20 C20 C15 120.000 3.000
HT C20 C15 N3 132.000 3.000
HT C20 C15 C16 120.000 3.000
HT N3 C15 C16 108.000 3.000
HT C15 N3 HN3 126.000 3.000
HT C15 N3 C14 108.000 3.000
HT HN3 N3 C14 126.000 3.000
HT C19 N5 C24 109.500 3.000
HT C19 N5 C21 109.500 3.000
HT C24 N5 C21 109.470 3.000
HT N5 C24 H241 109.470 3.000
HT N5 C24 H242 109.470 3.000
HT N5 C24 C23 109.470 3.000
HT H241 C24 H242 107.900 3.000
HT H241 C24 C23 109.470 3.000
HT H242 C24 C23 109.470 3.000
HT C24 C23 H231 109.470 3.000
HT C24 C23 H232 109.470 3.000
HT C24 C23 N6 109.470 3.000
HT H231 C23 H232 107.900 3.000
HT H231 C23 N6 109.470 3.000
HT H232 C23 N6 109.470 3.000
HT C23 N6 C25 109.470 3.000
HT C23 N6 C22 109.470 3.000
HT C25 N6 C22 109.470 3.000
HT N6 C25 H251 109.470 3.000
HT N6 C25 H252 109.470 3.000
HT N6 C25 H253 109.470 3.000
HT H251 C25 H252 109.470 3.000
HT H251 C25 H253 109.470 3.000
HT H252 C25 H253 109.470 3.000
HT N6 C22 H221 109.470 3.000
HT N6 C22 H222 109.470 3.000
HT N6 C22 C21 109.470 3.000
HT H221 C22 H222 107.900 3.000
HT H221 C22 C21 109.470 3.000
HT H222 C22 C21 109.470 3.000
HT C22 C21 H212 109.470 3.000
HT C22 C21 H211 109.470 3.000
HT C22 C21 N5 109.470 3.000
HT H212 C21 H211 107.900 3.000
HT H212 C21 N5 109.470 3.000
HT H211 C21 N5 109.470 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
HT var_1 HO1 O1 C1 C6 -90.287 20.000 1
HT CONST_1 O1 C1 C2 C3 180.000 0.000 0
HT CONST_2 O1 C1 C6 C5 180.000 0.000 0
HT CONST_3 C1 C6 C5 C4 0.000 0.000 0
HT CONST_4 C6 C5 C4 C7 180.000 0.000 0
HT CONST_5 C5 C4 C3 C2 0.000 0.000 0
HT CONST_6 C4 C3 C2 C1 0.000 0.000 0
HT var_2 C5 C4 C7 N2 -0.262 20.000 1
HT CONST_7 C4 C7 N1 C8 180.000 0.000 0
HT CONST_8 C4 C7 N2 C9 180.000 0.000 0
HT CONST_9 C7 N2 C9 C10 180.000 0.000 0
HT CONST_10 N2 C9 C10 C11 180.000 0.000 0
HT CONST_11 C9 C10 C11 C12 0.000 0.000 0
HT CONST_12 C10 C11 C12 C14 180.000 0.000 0
HT CONST_13 C11 C12 C13 C8 0.000 0.000 0
HT CONST_14 C12 C13 C8 N1 180.000 0.000 0
HT CONST_15 C13 C8 C9 N2 180.000 0.000 0
HT CONST_16 C13 C8 N1 C7 180.000 0.000 0
HT var_3 C11 C12 C14 N4 179.692 20.000 1
HT CONST_17 C12 C14 N3 C15 180.000 0.000 0
HT CONST_18 C12 C14 N4 C16 180.000 0.000 0
HT CONST_19 C14 N4 C16 C17 180.000 0.000 0
HT CONST_20 N4 C16 C17 C18 180.000 0.000 0
HT CONST_21 C16 C17 C18 C19 0.000 0.000 0
HT CONST_22 C17 C18 C19 N5 180.000 0.000 0
HT CONST_23 C18 C19 C20 C15 0.000 0.000 0
HT CONST_24 C19 C20 C15 N3 180.000 0.000 0
HT CONST_25 C20 C15 C16 N4 180.000 0.000 0
HT CONST_26 C20 C15 N3 C14 180.000 0.000 0
HT var_4 C18 C19 N5 C24 -123.793 20.000 1
HT var_5 C19 N5 C21 C22 180.000 20.000 1
HT var_6 C19 N5 C24 C23 180.000 20.000 1
HT var_7 N5 C24 C23 N6 -60.000 20.000 3
HT var_8 C24 C23 N6 C22 60.000 20.000 1
HT var_9 C23 N6 C25 H253 -63.853 20.000 1
HT var_10 C23 N6 C22 C21 -60.000 20.000 1
HT var_11 N6 C22 C21 N5 60.000 20.000 3
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
HT chir_01 N5 C19 C21 C24 positiv
HT chir_02 N6 C22 C23 C25 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
HT plan-1 C1 0.020
HT plan-1 O1 0.020
HT plan-1 C2 0.020
HT plan-1 C6 0.020
HT plan-1 C4 0.020
HT plan-1 C3 0.020
HT plan-1 C5 0.020
HT plan-1 C7 0.020
HT plan-1 H2 0.020
HT plan-1 H3 0.020
HT plan-1 H6 0.020
HT plan-1 H5 0.020
HT plan-2 C7 0.020
HT plan-2 C4 0.020
HT plan-2 N1 0.020
HT plan-2 N2 0.020
HT plan-2 C8 0.020
HT plan-2 HN1 0.020
HT plan-2 C9 0.020
HT plan-2 C13 0.020
HT plan-2 C10 0.020
HT plan-2 C11 0.020
HT plan-2 C12 0.020
HT plan-2 H10 0.020
HT plan-2 H11 0.020
HT plan-2 C14 0.020
HT plan-2 H13 0.020
HT plan-3 C14 0.020
HT plan-3 C12 0.020
HT plan-3 N3 0.020
HT plan-3 N4 0.020
HT plan-3 C15 0.020
HT plan-3 HN3 0.020
HT plan-3 C16 0.020
HT plan-3 C20 0.020
HT plan-3 C17 0.020
HT plan-3 C18 0.020
HT plan-3 C19 0.020
HT plan-3 H17 0.020
HT plan-3 H18 0.020
HT plan-3 N5 0.020
HT plan-3 H20 0.020
# ------------------------------------------------------
|
