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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
PQB PQB '[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZ' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PQB
#
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
PQB O15 O O 0.000 0.000 0.000 0.000
PQB C14 C C 0.000 -1.087 -0.539 -0.103
PQB C16 C CR6 0.000 -2.291 0.274 -0.382
PQB C28 C CR16 0.000 -2.350 1.604 0.032
PQB H28 H H 0.000 -1.516 2.045 0.564
PQB C20 C CR6 0.000 -3.478 2.360 -0.238
PQB O21 O O2 0.000 -3.538 3.658 0.159
PQB C22 C CH2 0.000 -4.812 4.159 -0.253
PQB H221 H H 0.000 -5.603 3.571 0.218
PQB H222 H H 0.000 -4.898 4.080 -1.339
PQB C23 C CH1 0.000 -4.944 5.624 0.166
PQB H23 H H 0.000 -4.768 5.713 1.247
PQB C26 C CH2 0.000 -6.352 6.124 -0.164
PQB H261 H H 0.000 -7.089 5.468 0.303
PQB H262 H H 0.000 -6.495 6.119 -1.247
PQB O27 O OH1 0.000 -6.514 7.454 0.332
PQB H27 H H 0.000 -7.403 7.769 0.122
PQB O25 O OH1 0.000 -3.982 6.410 -0.539
PQB H25 H H 0.000 -4.136 6.332 -1.490
PQB C19 C CR16 0.000 -4.551 1.791 -0.911
PQB H19 H H 0.000 -5.434 2.383 -1.117
PQB C18 C CR16 0.000 -4.496 0.470 -1.318
PQB H18 H H 0.000 -5.337 0.032 -1.842
PQB C17 C CR16 0.000 -3.375 -0.290 -1.059
PQB H17 H H 0.000 -3.335 -1.323 -1.379
PQB C3 C CR5 0.000 -1.202 -1.991 0.053
PQB C4 C CR15 0.000 -2.402 -2.744 0.078
PQB H4 H H 0.000 -3.404 -2.344 -0.015
PQB N5 N NRD5 0.000 -2.092 -4.000 0.231
PQB N6 N NR5 0.000 -0.701 -4.127 0.307
PQB C2 C CR5 0.000 -0.151 -2.899 0.193
PQB N1 N NH2 0.000 1.194 -2.597 0.219
PQB HN12 H H 0.000 1.508 -1.637 0.125
PQB HN11 H H 0.000 1.884 -3.332 0.331
PQB C7 C CR6 0.000 0.004 -5.328 0.470
PQB C13 C CR16 0.000 -0.478 -6.305 1.332
PQB H13 H H 0.000 -1.399 -6.140 1.877
PQB C12 C CR16 0.000 0.217 -7.487 1.493
PQB H12 H H 0.000 -0.159 -8.250 2.164
PQB C10 C CR6 0.000 1.396 -7.698 0.796
PQB F11 F F 0.000 2.074 -8.856 0.954
PQB C9 C CR16 0.000 1.877 -6.726 -0.064
PQB H9 H H 0.000 2.800 -6.892 -0.606
PQB C8 C CR16 0.000 1.182 -5.545 -0.232
PQB H8 H H 0.000 1.555 -4.788 -0.912
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
PQB O15 n/a C14 START
PQB C14 O15 C3 .
PQB C16 C14 C28 .
PQB C28 C16 C20 .
PQB H28 C28 . .
PQB C20 C28 C19 .
PQB O21 C20 C22 .
PQB C22 O21 C23 .
PQB H221 C22 . .
PQB H222 C22 . .
PQB C23 C22 O25 .
PQB H23 C23 . .
PQB C26 C23 O27 .
PQB H261 C26 . .
PQB H262 C26 . .
PQB O27 C26 H27 .
PQB H27 O27 . .
PQB O25 C23 H25 .
PQB H25 O25 . .
PQB C19 C20 C18 .
PQB H19 C19 . .
PQB C18 C19 C17 .
PQB H18 C18 . .
PQB C17 C18 H17 .
PQB H17 C17 . .
PQB C3 C14 C4 .
PQB C4 C3 N5 .
PQB H4 C4 . .
PQB N5 C4 N6 .
PQB N6 N5 C7 .
PQB C2 N6 N1 .
PQB N1 C2 HN11 .
PQB HN12 N1 . .
PQB HN11 N1 . .
PQB C7 N6 C13 .
PQB C13 C7 C12 .
PQB H13 C13 . .
PQB C12 C13 C10 .
PQB H12 C12 . .
PQB C10 C12 C9 .
PQB F11 C10 . .
PQB C9 C10 C8 .
PQB H9 C9 . .
PQB C8 C9 H8 .
PQB H8 C8 . END
PQB C2 C3 . ADD
PQB C7 C8 . ADD
PQB C16 C17 . 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
PQB N1 C2 single 1.355 0.020
PQB HN11 N1 single 1.010 0.020
PQB HN12 N1 single 1.010 0.020
PQB C2 C3 double 1.490 0.020
PQB C2 N6 single 1.337 0.020
PQB C4 C3 single 1.387 0.020
PQB C3 C14 single 1.490 0.020
PQB N5 C4 double 1.350 0.020
PQB H4 C4 single 1.083 0.020
PQB N6 N5 single 1.402 0.020
PQB C7 N6 single 1.337 0.020
PQB C7 C8 single 1.390 0.020
PQB C13 C7 double 1.390 0.020
PQB C8 C9 double 1.390 0.020
PQB H8 C8 single 1.083 0.020
PQB C9 C10 single 1.390 0.020
PQB H9 C9 single 1.083 0.020
PQB F11 C10 single 1.345 0.020
PQB C10 C12 double 1.390 0.020
PQB C12 C13 single 1.390 0.020
PQB H12 C12 single 1.083 0.020
PQB H13 C13 single 1.083 0.020
PQB C14 O15 double 1.220 0.020
PQB C16 C14 single 1.500 0.020
PQB C16 C17 double 1.390 0.020
PQB C28 C16 single 1.390 0.020
PQB C17 C18 single 1.390 0.020
PQB H17 C17 single 1.083 0.020
PQB C18 C19 double 1.390 0.020
PQB H18 C18 single 1.083 0.020
PQB C19 C20 single 1.390 0.020
PQB H19 C19 single 1.083 0.020
PQB O21 C20 single 1.370 0.020
PQB C20 C28 double 1.390 0.020
PQB C22 O21 single 1.426 0.020
PQB C23 C22 single 1.524 0.020
PQB H221 C22 single 1.092 0.020
PQB H222 C22 single 1.092 0.020
PQB O25 C23 single 1.432 0.020
PQB C26 C23 single 1.524 0.020
PQB H23 C23 single 1.099 0.020
PQB H25 O25 single 0.967 0.020
PQB O27 C26 single 1.432 0.020
PQB H261 C26 single 1.092 0.020
PQB H262 C26 single 1.092 0.020
PQB H27 O27 single 0.967 0.020
PQB H28 C28 single 1.083 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
PQB O15 C14 C16 120.500 3.000
PQB O15 C14 C3 120.500 3.000
PQB C16 C14 C3 120.000 3.000
PQB C14 C16 C28 120.000 3.000
PQB C14 C16 C17 120.000 3.000
PQB C28 C16 C17 120.000 3.000
PQB C16 C28 H28 120.000 3.000
PQB C16 C28 C20 120.000 3.000
PQB H28 C28 C20 120.000 3.000
PQB C28 C20 O21 120.000 3.000
PQB C28 C20 C19 120.000 3.000
PQB O21 C20 C19 120.000 3.000
PQB C20 O21 C22 120.000 3.000
PQB O21 C22 H221 109.470 3.000
PQB O21 C22 H222 109.470 3.000
PQB O21 C22 C23 109.470 3.000
PQB H221 C22 H222 107.900 3.000
PQB H221 C22 C23 109.470 3.000
PQB H222 C22 C23 109.470 3.000
PQB C22 C23 H23 108.340 3.000
PQB C22 C23 C26 109.470 3.000
PQB C22 C23 O25 109.470 3.000
PQB H23 C23 C26 108.340 3.000
PQB H23 C23 O25 109.470 3.000
PQB C26 C23 O25 109.470 3.000
PQB C23 C26 H261 109.470 3.000
PQB C23 C26 H262 109.470 3.000
PQB C23 C26 O27 109.470 3.000
PQB H261 C26 H262 107.900 3.000
PQB H261 C26 O27 109.470 3.000
PQB H262 C26 O27 109.470 3.000
PQB C26 O27 H27 109.470 3.000
PQB C23 O25 H25 109.470 3.000
PQB C20 C19 H19 120.000 3.000
PQB C20 C19 C18 120.000 3.000
PQB H19 C19 C18 120.000 3.000
PQB C19 C18 H18 120.000 3.000
PQB C19 C18 C17 120.000 3.000
PQB H18 C18 C17 120.000 3.000
PQB C18 C17 H17 120.000 3.000
PQB C18 C17 C16 120.000 3.000
PQB H17 C17 C16 120.000 3.000
PQB C14 C3 C4 126.000 3.000
PQB C14 C3 C2 117.000 3.000
PQB C4 C3 C2 108.000 3.000
PQB C3 C4 H4 126.000 3.000
PQB C3 C4 N5 108.000 3.000
PQB H4 C4 N5 126.000 3.000
PQB C4 N5 N6 108.000 3.000
PQB N5 N6 C2 108.000 3.000
PQB N5 N6 C7 108.000 3.000
PQB C2 N6 C7 108.000 3.000
PQB N6 C2 N1 108.000 3.000
PQB N6 C2 C3 108.000 3.000
PQB N1 C2 C3 108.000 3.000
PQB C2 N1 HN12 120.000 3.000
PQB C2 N1 HN11 120.000 3.000
PQB HN12 N1 HN11 120.000 3.000
PQB N6 C7 C13 132.000 3.000
PQB N6 C7 C8 132.000 3.000
PQB C13 C7 C8 120.000 3.000
PQB C7 C13 H13 120.000 3.000
PQB C7 C13 C12 120.000 3.000
PQB H13 C13 C12 120.000 3.000
PQB C13 C12 H12 120.000 3.000
PQB C13 C12 C10 120.000 3.000
PQB H12 C12 C10 120.000 3.000
PQB C12 C10 F11 120.000 3.000
PQB C12 C10 C9 120.000 3.000
PQB F11 C10 C9 120.000 3.000
PQB C10 C9 H9 120.000 3.000
PQB C10 C9 C8 120.000 3.000
PQB H9 C9 C8 120.000 3.000
PQB C9 C8 H8 120.000 3.000
PQB C9 C8 C7 120.000 3.000
PQB H8 C8 C7 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
PQB var_1 O15 C14 C16 C28 -28.222 20.000 1
PQB CONST_1 C14 C16 C17 C18 180.000 0.000 0
PQB CONST_2 C14 C16 C28 C20 180.000 0.000 0
PQB CONST_3 C16 C28 C20 C19 0.000 0.000 0
PQB var_2 C28 C20 O21 C22 -179.700 20.000 1
PQB var_3 C20 O21 C22 C23 -179.990 20.000 1
PQB var_4 O21 C22 C23 O25 64.930 20.000 3
PQB var_5 C22 C23 C26 O27 174.976 20.000 3
PQB var_6 C23 C26 O27 H27 179.995 20.000 1
PQB var_7 C22 C23 O25 H25 60.021 20.000 1
PQB CONST_4 C28 C20 C19 C18 0.000 0.000 0
PQB CONST_5 C20 C19 C18 C17 0.000 0.000 0
PQB CONST_6 C19 C18 C17 C16 0.000 0.000 0
PQB var_8 O15 C14 C3 C4 174.111 20.000 1
PQB CONST_7 C14 C3 C4 N5 180.000 0.000 0
PQB CONST_8 C3 C4 N5 N6 0.000 0.000 0
PQB CONST_9 C4 N5 N6 C7 180.000 0.000 0
PQB CONST_10 N5 N6 C2 N1 180.000 0.000 0
PQB CONST_11 N6 C2 C3 C14 180.000 0.000 0
PQB CONST_12 N6 C2 N1 HN11 -0.010 0.000 0
PQB var_9 N5 N6 C7 C13 -39.810 20.000 1
PQB CONST_13 N6 C7 C8 C9 180.000 0.000 0
PQB CONST_14 N6 C7 C13 C12 180.000 0.000 0
PQB CONST_15 C7 C13 C12 C10 0.000 0.000 0
PQB CONST_16 C13 C12 C10 C9 0.000 0.000 0
PQB CONST_17 C12 C10 C9 C8 0.000 0.000 0
PQB CONST_18 C10 C9 C8 C7 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
PQB chir_01 C23 C22 O25 C26 negativ
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
PQB plan-1 N1 0.020
PQB plan-1 C2 0.020
PQB plan-1 HN11 0.020
PQB plan-1 HN12 0.020
PQB plan-2 C2 0.020
PQB plan-2 N1 0.020
PQB plan-2 C3 0.020
PQB plan-2 N6 0.020
PQB plan-2 C4 0.020
PQB plan-2 N5 0.020
PQB plan-2 C14 0.020
PQB plan-2 H4 0.020
PQB plan-2 C7 0.020
PQB plan-2 HN12 0.020
PQB plan-2 HN11 0.020
PQB plan-3 C7 0.020
PQB plan-3 N6 0.020
PQB plan-3 C8 0.020
PQB plan-3 C13 0.020
PQB plan-3 C9 0.020
PQB plan-3 C10 0.020
PQB plan-3 C12 0.020
PQB plan-3 H8 0.020
PQB plan-3 H9 0.020
PQB plan-3 F11 0.020
PQB plan-3 H12 0.020
PQB plan-3 H13 0.020
PQB plan-4 C14 0.020
PQB plan-4 C3 0.020
PQB plan-4 O15 0.020
PQB plan-4 C16 0.020
PQB plan-5 C16 0.020
PQB plan-5 C14 0.020
PQB plan-5 C17 0.020
PQB plan-5 C28 0.020
PQB plan-5 C18 0.020
PQB plan-5 C19 0.020
PQB plan-5 C20 0.020
PQB plan-5 H17 0.020
PQB plan-5 H18 0.020
PQB plan-5 H19 0.020
PQB plan-5 O21 0.020
PQB plan-5 H28 0.020
# ------------------------------------------------------
|
