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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
HQL HQL '4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL' non-polymer 55 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HQL
#
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
HQL HN1 H H 0.000 -0.034 -0.091 -0.050
HQL N2 N NR15 0.000 -0.872 0.507 0.096
HQL N3 N NRD5 0.000 -0.885 1.705 0.696
HQL N4 N NRD5 0.000 -2.153 2.094 0.659
HQL N5 N NRD5 0.000 -2.942 1.151 0.040
HQL C12 C CR5 0.000 -2.120 0.211 -0.284
HQL C11 C CH2 0.000 -2.447 -1.080 -0.993
HQL H111 H H 0.000 -1.571 -1.353 -1.585
HQL H112 H H 0.000 -3.287 -0.878 -1.660
HQL C10 C CH2 0.000 -2.807 -2.233 -0.048
HQL H101 H H 0.000 -1.942 -2.396 0.598
HQL H102 H H 0.000 -2.966 -3.116 -0.671
HQL C9 C CH2 0.000 -4.046 -1.985 0.811
HQL H91 H H 0.000 -3.843 -1.121 1.448
HQL H92 H H 0.000 -4.203 -2.867 1.435
HQL N1 N NT 0.000 -5.244 -1.731 0.011
HQL C8 C CH2 0.000 -5.528 -2.876 -0.866
HQL H81 H H 0.000 -5.712 -3.755 -0.245
HQL H82 H H 0.000 -4.656 -3.056 -1.498
HQL C7 C CH2 0.000 -6.748 -2.606 -1.744
HQL H72 H H 0.000 -6.957 -3.502 -2.332
HQL H71 H H 0.000 -6.515 -1.778 -2.416
HQL C13 C CH2 0.000 -6.389 -1.431 0.883
HQL H131 H H 0.000 -6.137 -0.571 1.507
HQL H132 H H 0.000 -6.581 -2.297 1.520
HQL C14 C CH2 0.000 -7.637 -1.116 0.059
HQL H141 H H 0.000 -7.456 -0.200 -0.507
HQL H142 H H 0.000 -8.474 -0.960 0.744
HQL C6 C CH1 0.000 -7.970 -2.252 -0.902
HQL H6 H H 0.000 -8.279 -3.134 -0.324
HQL O1 O O2 0.000 -9.042 -1.846 -1.745
HQL C5 C CH1 0.000 -10.303 -2.165 -1.173
HQL H5 H H 0.000 -10.184 -2.130 -0.081
HQL C4 C CR6 0.000 -11.325 -1.112 -1.549
HQL C3 C CR16 0.000 -12.367 -0.843 -0.679
HQL H3 H H 0.000 -12.450 -1.378 0.259
HQL C2 C CR16 0.000 -13.308 0.127 -1.026
HQL H2 H H 0.000 -14.129 0.349 -0.355
HQL C21 C CR16 0.000 -11.193 -0.444 -2.753
HQL H21 H H 0.000 -10.369 -0.670 -3.418
HQL C22 C CR16 0.000 -12.134 0.525 -3.100
HQL H22 H H 0.000 -12.044 1.056 -4.040
HQL C1 C CR16 0.000 -13.191 0.811 -2.235
HQL H1 H H 0.000 -13.921 1.565 -2.504
HQL C15 C CR6 0.000 -10.745 -3.571 -1.532
HQL C20 C CR16 0.000 -10.339 -4.116 -2.736
HQL H20 H H 0.000 -9.714 -3.547 -3.413
HQL C19 C CR16 0.000 -10.745 -5.409 -3.066
HQL H19 H H 0.000 -10.436 -5.851 -4.005
HQL C18 C CR16 0.000 -11.551 -6.133 -2.186
HQL H18 H H 0.000 -11.867 -7.137 -2.443
HQL C17 C CR16 0.000 -11.949 -5.564 -0.977
HQL H17 H H 0.000 -12.574 -6.127 -0.294
HQL C16 C CR16 0.000 -11.543 -4.271 -0.646
HQL H16 H H 0.000 -11.847 -3.822 0.291
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
HQL HN1 n/a N2 START
HQL N2 HN1 N3 .
HQL N3 N2 N4 .
HQL N4 N3 N5 .
HQL N5 N4 C12 .
HQL C12 N5 C11 .
HQL C11 C12 C10 .
HQL H111 C11 . .
HQL H112 C11 . .
HQL C10 C11 C9 .
HQL H101 C10 . .
HQL H102 C10 . .
HQL C9 C10 N1 .
HQL H91 C9 . .
HQL H92 C9 . .
HQL N1 C9 C13 .
HQL C8 N1 C7 .
HQL H81 C8 . .
HQL H82 C8 . .
HQL C7 C8 H71 .
HQL H72 C7 . .
HQL H71 C7 . .
HQL C13 N1 C14 .
HQL H131 C13 . .
HQL H132 C13 . .
HQL C14 C13 C6 .
HQL H141 C14 . .
HQL H142 C14 . .
HQL C6 C14 O1 .
HQL H6 C6 . .
HQL O1 C6 C5 .
HQL C5 O1 C15 .
HQL H5 C5 . .
HQL C4 C5 C21 .
HQL C3 C4 C2 .
HQL H3 C3 . .
HQL C2 C3 H2 .
HQL H2 C2 . .
HQL C21 C4 C22 .
HQL H21 C21 . .
HQL C22 C21 C1 .
HQL H22 C22 . .
HQL C1 C22 H1 .
HQL H1 C1 . .
HQL C15 C5 C20 .
HQL C20 C15 C19 .
HQL H20 C20 . .
HQL C19 C20 C18 .
HQL H19 C19 . .
HQL C18 C19 C17 .
HQL H18 C18 . .
HQL C17 C18 C16 .
HQL H17 C17 . .
HQL C16 C17 H16 .
HQL H16 C16 . END
HQL C1 C2 . ADD
HQL C6 C7 . ADD
HQL C12 N2 . ADD
HQL C15 C16 . 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
HQL C1 C2 single 1.390 0.020
HQL C1 C22 double 1.390 0.020
HQL H1 C1 single 1.083 0.020
HQL C2 C3 double 1.390 0.020
HQL H2 C2 single 1.083 0.020
HQL C3 C4 single 1.390 0.020
HQL H3 C3 single 1.083 0.020
HQL C4 C5 single 1.480 0.020
HQL C21 C4 double 1.390 0.020
HQL C5 O1 single 1.426 0.020
HQL C15 C5 single 1.480 0.020
HQL H5 C5 single 1.099 0.020
HQL O1 C6 single 1.426 0.020
HQL C6 C7 single 1.524 0.020
HQL C6 C14 single 1.524 0.020
HQL H6 C6 single 1.099 0.020
HQL C7 C8 single 1.524 0.020
HQL H71 C7 single 1.092 0.020
HQL H72 C7 single 1.092 0.020
HQL C8 N1 single 1.469 0.020
HQL H81 C8 single 1.092 0.020
HQL H82 C8 single 1.092 0.020
HQL N1 C9 single 1.469 0.020
HQL C13 N1 single 1.469 0.020
HQL C9 C10 single 1.524 0.020
HQL H91 C9 single 1.092 0.020
HQL H92 C9 single 1.092 0.020
HQL C10 C11 single 1.524 0.020
HQL H101 C10 single 1.092 0.020
HQL H102 C10 single 1.092 0.020
HQL C11 C12 single 1.510 0.020
HQL H111 C11 single 1.092 0.020
HQL H112 C11 single 1.092 0.020
HQL C12 N2 single 1.340 0.020
HQL C12 N5 double 1.350 0.020
HQL N3 N2 single 1.402 0.020
HQL N4 N3 double 1.404 0.020
HQL N5 N4 single 1.404 0.020
HQL C14 C13 single 1.524 0.020
HQL H131 C13 single 1.092 0.020
HQL H132 C13 single 1.092 0.020
HQL H141 C14 single 1.092 0.020
HQL H142 C14 single 1.092 0.020
HQL C15 C16 double 1.390 0.020
HQL C20 C15 single 1.390 0.020
HQL C16 C17 single 1.390 0.020
HQL H16 C16 single 1.083 0.020
HQL C17 C18 double 1.390 0.020
HQL H17 C17 single 1.083 0.020
HQL C18 C19 single 1.390 0.020
HQL H18 C18 single 1.083 0.020
HQL C19 C20 double 1.390 0.020
HQL H19 C19 single 1.083 0.020
HQL H20 C20 single 1.083 0.020
HQL C22 C21 single 1.390 0.020
HQL H21 C21 single 1.083 0.020
HQL H22 C22 single 1.083 0.020
HQL N2 HN1 single 1.040 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
HQL HN1 N2 N3 108.000 3.000
HQL HN1 N2 C12 126.000 3.000
HQL N3 N2 C12 108.000 3.000
HQL N2 N3 N4 108.000 3.000
HQL N3 N4 N5 108.000 3.000
HQL N4 N5 C12 108.000 3.000
HQL N5 C12 C11 126.000 3.000
HQL N5 C12 N2 108.000 3.000
HQL C11 C12 N2 126.000 3.000
HQL C12 C11 H111 109.470 3.000
HQL C12 C11 H112 109.470 3.000
HQL C12 C11 C10 109.470 3.000
HQL H111 C11 H112 107.900 3.000
HQL H111 C11 C10 109.470 3.000
HQL H112 C11 C10 109.470 3.000
HQL C11 C10 H101 109.470 3.000
HQL C11 C10 H102 109.470 3.000
HQL C11 C10 C9 111.000 3.000
HQL H101 C10 H102 107.900 3.000
HQL H101 C10 C9 109.470 3.000
HQL H102 C10 C9 109.470 3.000
HQL C10 C9 H91 109.470 3.000
HQL C10 C9 H92 109.470 3.000
HQL C10 C9 N1 109.470 3.000
HQL H91 C9 H92 107.900 3.000
HQL H91 C9 N1 109.470 3.000
HQL H92 C9 N1 109.470 3.000
HQL C9 N1 C8 109.470 3.000
HQL C9 N1 C13 109.470 3.000
HQL C8 N1 C13 109.470 3.000
HQL N1 C8 H81 109.470 3.000
HQL N1 C8 H82 109.470 3.000
HQL N1 C8 C7 109.470 3.000
HQL H81 C8 H82 107.900 3.000
HQL H81 C8 C7 109.470 3.000
HQL H82 C8 C7 109.470 3.000
HQL C8 C7 H72 109.470 3.000
HQL C8 C7 H71 109.470 3.000
HQL C8 C7 C6 111.000 3.000
HQL H72 C7 H71 107.900 3.000
HQL H72 C7 C6 109.470 3.000
HQL H71 C7 C6 109.470 3.000
HQL N1 C13 H131 109.470 3.000
HQL N1 C13 H132 109.470 3.000
HQL N1 C13 C14 109.470 3.000
HQL H131 C13 H132 107.900 3.000
HQL H131 C13 C14 109.470 3.000
HQL H132 C13 C14 109.470 3.000
HQL C13 C14 H141 109.470 3.000
HQL C13 C14 H142 109.470 3.000
HQL C13 C14 C6 111.000 3.000
HQL H141 C14 H142 107.900 3.000
HQL H141 C14 C6 109.470 3.000
HQL H142 C14 C6 109.470 3.000
HQL C14 C6 H6 108.340 3.000
HQL C14 C6 O1 109.470 3.000
HQL C14 C6 C7 109.470 3.000
HQL H6 C6 O1 109.470 3.000
HQL H6 C6 C7 108.340 3.000
HQL O1 C6 C7 109.470 3.000
HQL C6 O1 C5 111.800 3.000
HQL O1 C5 H5 109.470 3.000
HQL O1 C5 C4 109.470 3.000
HQL O1 C5 C15 109.470 3.000
HQL H5 C5 C4 109.470 3.000
HQL H5 C5 C15 109.470 3.000
HQL C4 C5 C15 109.500 3.000
HQL C5 C4 C3 120.000 3.000
HQL C5 C4 C21 120.000 3.000
HQL C3 C4 C21 120.000 3.000
HQL C4 C3 H3 120.000 3.000
HQL C4 C3 C2 120.000 3.000
HQL H3 C3 C2 120.000 3.000
HQL C3 C2 H2 120.000 3.000
HQL C3 C2 C1 120.000 3.000
HQL H2 C2 C1 120.000 3.000
HQL C4 C21 H21 120.000 3.000
HQL C4 C21 C22 120.000 3.000
HQL H21 C21 C22 120.000 3.000
HQL C21 C22 H22 120.000 3.000
HQL C21 C22 C1 120.000 3.000
HQL H22 C22 C1 120.000 3.000
HQL C22 C1 H1 120.000 3.000
HQL C22 C1 C2 120.000 3.000
HQL H1 C1 C2 120.000 3.000
HQL C5 C15 C20 120.000 3.000
HQL C5 C15 C16 120.000 3.000
HQL C20 C15 C16 120.000 3.000
HQL C15 C20 H20 120.000 3.000
HQL C15 C20 C19 120.000 3.000
HQL H20 C20 C19 120.000 3.000
HQL C20 C19 H19 120.000 3.000
HQL C20 C19 C18 120.000 3.000
HQL H19 C19 C18 120.000 3.000
HQL C19 C18 H18 120.000 3.000
HQL C19 C18 C17 120.000 3.000
HQL H18 C18 C17 120.000 3.000
HQL C18 C17 H17 120.000 3.000
HQL C18 C17 C16 120.000 3.000
HQL H17 C17 C16 120.000 3.000
HQL C17 C16 H16 120.000 3.000
HQL C17 C16 C15 120.000 3.000
HQL H16 C16 C15 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
HQL CONST_1 HN1 N2 N3 N4 180.000 0.000 0
HQL CONST_2 N2 N3 N4 N5 0.000 0.000 0
HQL CONST_3 N3 N4 N5 C12 0.000 0.000 0
HQL CONST_4 N4 N5 C12 C11 180.000 0.000 0
HQL CONST_5 N5 C12 N2 HN1 180.000 0.000 0
HQL var_1 N5 C12 C11 C10 -89.944 20.000 2
HQL var_2 C12 C11 C10 C9 61.587 20.000 3
HQL var_3 C11 C10 C9 N1 58.876 20.000 3
HQL var_4 C10 C9 N1 C13 -177.095 20.000 1
HQL var_5 C9 N1 C8 C7 180.000 20.000 1
HQL var_6 N1 C8 C7 C6 -60.000 20.000 3
HQL var_7 C9 N1 C13 C14 180.000 20.000 1
HQL var_8 N1 C13 C14 C6 60.000 20.000 3
HQL var_9 C13 C14 C6 O1 180.000 20.000 3
HQL var_10 C14 C6 C7 C8 60.000 20.000 3
HQL var_11 C14 C6 O1 C5 -89.234 20.000 1
HQL var_12 C6 O1 C5 C15 -87.322 20.000 1
HQL var_13 O1 C5 C4 C21 30.010 20.000 1
HQL CONST_6 C5 C4 C3 C2 180.000 0.000 0
HQL CONST_7 C4 C3 C2 C1 0.000 0.000 0
HQL CONST_8 C5 C4 C21 C22 180.000 0.000 0
HQL CONST_9 C4 C21 C22 C1 0.000 0.000 0
HQL CONST_10 C21 C22 C1 C2 0.000 0.000 0
HQL CONST_11 C22 C1 C2 C3 0.000 0.000 0
HQL var_14 O1 C5 C15 C20 -29.937 20.000 1
HQL CONST_12 C5 C15 C16 C17 180.000 0.000 0
HQL CONST_13 C5 C15 C20 C19 180.000 0.000 0
HQL CONST_14 C15 C20 C19 C18 0.000 0.000 0
HQL CONST_15 C20 C19 C18 C17 0.000 0.000 0
HQL CONST_16 C19 C18 C17 C16 0.000 0.000 0
HQL CONST_17 C18 C17 C16 C15 0.000 0.000 0
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
HQL chir_01 C5 C4 O1 C15 positiv
HQL chir_02 C6 O1 C7 C14 negativ
HQL chir_03 N1 C8 C9 C13 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
HQL plan-1 C1 0.020
HQL plan-1 C2 0.020
HQL plan-1 C22 0.020
HQL plan-1 H1 0.020
HQL plan-1 C3 0.020
HQL plan-1 C4 0.020
HQL plan-1 C21 0.020
HQL plan-1 H2 0.020
HQL plan-1 H3 0.020
HQL plan-1 C5 0.020
HQL plan-1 H21 0.020
HQL plan-1 H22 0.020
HQL plan-2 C12 0.020
HQL plan-2 C11 0.020
HQL plan-2 N2 0.020
HQL plan-2 N5 0.020
HQL plan-2 N3 0.020
HQL plan-2 N4 0.020
HQL plan-2 HN1 0.020
HQL plan-3 C15 0.020
HQL plan-3 C5 0.020
HQL plan-3 C16 0.020
HQL plan-3 C20 0.020
HQL plan-3 C17 0.020
HQL plan-3 C18 0.020
HQL plan-3 C19 0.020
HQL plan-3 H16 0.020
HQL plan-3 H17 0.020
HQL plan-3 H18 0.020
HQL plan-3 H19 0.020
HQL plan-3 H20 0.020
# ------------------------------------------------------
|
