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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
PZQ PZQ 'PRAZIQUANTEL ' non-polymer 47 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PZQ
#
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
PZQ O2 O O 0.000 0.000 0.000 0.000
PZQ C14 C C 0.000 -1.117 0.423 0.204
PZQ N2 N N 0.000 -1.603 0.417 1.453
PZQ C10 C CH2 0.000 -0.832 -0.278 2.506
PZQ H102 H H 0.000 -0.643 0.393 3.346
PZQ H101 H H 0.000 0.120 -0.636 2.107
PZQ C17 C CH1 0.000 -2.854 1.032 1.860
PZQ H17 H H 0.000 -2.594 1.893 2.492
PZQ C11 C CR6 0.000 -3.645 0.086 2.722
PZQ C12 C CR6 0.000 -3.090 -1.057 3.248
PZQ C9 C CH2 0.000 -1.666 -1.467 2.980
PZQ H92 H H 0.000 -1.666 -2.243 2.211
PZQ H91 H H 0.000 -1.240 -1.869 3.901
PZQ C8 C CR16 0.000 -3.861 -1.885 4.054
PZQ H8 H H 0.000 -3.426 -2.785 4.471
PZQ C18 C CR16 0.000 -4.969 0.404 3.001
PZQ H18 H H 0.000 -5.404 1.306 2.589
PZQ C19 C CR16 0.000 -5.733 -0.422 3.798
PZQ H19 H H 0.000 -6.766 -0.172 4.008
PZQ C7 C CR16 0.000 -5.176 -1.571 4.328
PZQ H7 H H 0.000 -5.771 -2.222 4.956
PZQ C16 C CH2 0.000 -3.696 1.566 0.719
PZQ H161 H H 0.000 -3.518 2.639 0.624
PZQ H162 H H 0.000 -4.749 1.391 0.947
PZQ N1 N N 0.000 -3.349 0.898 -0.541
PZQ C15 C CH2 0.000 -1.935 0.940 -0.952
PZQ H152 H H 0.000 -1.633 1.963 -1.183
PZQ H151 H H 0.000 -1.771 0.307 -1.826
PZQ C1 C C 0.000 -4.282 0.276 -1.287
PZQ O1 O O 0.000 -5.451 0.343 -0.976
PZQ C4 C CH1 0.000 -3.871 -0.503 -2.510
PZQ H4 H H 0.000 -2.881 -0.951 -2.343
PZQ C3 C CH2 0.000 -4.893 -1.610 -2.776
PZQ H32 H H 0.000 -5.876 -1.164 -2.942
PZQ H31 H H 0.000 -4.938 -2.278 -1.914
PZQ C5 C CH2 0.000 -3.810 0.433 -3.717
PZQ H51 H H 0.000 -3.081 1.224 -3.527
PZQ H52 H H 0.000 -4.793 0.878 -3.881
PZQ C6 C CH2 0.000 -3.393 -0.358 -4.957
PZQ H61 H H 0.000 -2.409 -0.802 -4.790
PZQ H62 H H 0.000 -3.347 0.312 -5.818
PZQ C13 C CH2 0.000 -4.414 -1.464 -5.224
PZQ H131 H H 0.000 -4.116 -2.028 -6.110
PZQ H132 H H 0.000 -5.397 -1.018 -5.390
PZQ C2 C CH2 0.000 -4.476 -2.403 -4.016
PZQ H22 H H 0.000 -3.493 -2.848 -3.851
PZQ H21 H H 0.000 -5.205 -3.193 -4.207
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
PZQ O2 n/a C14 START
PZQ C14 O2 N2 .
PZQ N2 C14 C17 .
PZQ C10 N2 H101 .
PZQ H102 C10 . .
PZQ H101 C10 . .
PZQ C17 N2 C16 .
PZQ H17 C17 . .
PZQ C11 C17 C18 .
PZQ C12 C11 C8 .
PZQ C9 C12 H91 .
PZQ H92 C9 . .
PZQ H91 C9 . .
PZQ C8 C12 H8 .
PZQ H8 C8 . .
PZQ C18 C11 C19 .
PZQ H18 C18 . .
PZQ C19 C18 C7 .
PZQ H19 C19 . .
PZQ C7 C19 H7 .
PZQ H7 C7 . .
PZQ C16 C17 N1 .
PZQ H161 C16 . .
PZQ H162 C16 . .
PZQ N1 C16 C1 .
PZQ C15 N1 H151 .
PZQ H152 C15 . .
PZQ H151 C15 . .
PZQ C1 N1 C4 .
PZQ O1 C1 . .
PZQ C4 C1 C5 .
PZQ H4 C4 . .
PZQ C3 C4 H31 .
PZQ H32 C3 . .
PZQ H31 C3 . .
PZQ C5 C4 C6 .
PZQ H51 C5 . .
PZQ H52 C5 . .
PZQ C6 C5 C13 .
PZQ H61 C6 . .
PZQ H62 C6 . .
PZQ C13 C6 C2 .
PZQ H131 C13 . .
PZQ H132 C13 . .
PZQ C2 C13 H21 .
PZQ H22 C2 . .
PZQ H21 C2 . END
PZQ C2 C3 . ADD
PZQ C7 C8 . ADD
PZQ C9 C10 . ADD
PZQ 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
PZQ C4 C1 single 1.500 0.020
PZQ C1 N1 single 1.330 0.020
PZQ O1 C1 double 1.220 0.020
PZQ C2 C3 single 1.524 0.020
PZQ C2 C13 single 1.524 0.020
PZQ H21 C2 single 1.092 0.020
PZQ H22 C2 single 1.092 0.020
PZQ C3 C4 single 1.524 0.020
PZQ H31 C3 single 1.092 0.020
PZQ H32 C3 single 1.092 0.020
PZQ C5 C4 single 1.524 0.020
PZQ H4 C4 single 1.099 0.020
PZQ C6 C5 single 1.524 0.020
PZQ H51 C5 single 1.092 0.020
PZQ H52 C5 single 1.092 0.020
PZQ C13 C6 single 1.524 0.020
PZQ H61 C6 single 1.092 0.020
PZQ H62 C6 single 1.092 0.020
PZQ C7 C8 double 1.390 0.020
PZQ C7 C19 single 1.390 0.020
PZQ H7 C7 single 1.083 0.020
PZQ C8 C12 single 1.390 0.020
PZQ H8 C8 single 1.083 0.020
PZQ C9 C10 single 1.524 0.020
PZQ C9 C12 single 1.511 0.020
PZQ H91 C9 single 1.092 0.020
PZQ H92 C9 single 1.092 0.020
PZQ C10 N2 single 1.455 0.020
PZQ H101 C10 single 1.092 0.020
PZQ H102 C10 single 1.092 0.020
PZQ C12 C11 double 1.487 0.020
PZQ C11 C17 single 1.480 0.020
PZQ C18 C11 single 1.390 0.020
PZQ H131 C13 single 1.092 0.020
PZQ H132 C13 single 1.092 0.020
PZQ C14 C15 single 1.510 0.020
PZQ N2 C14 single 1.330 0.020
PZQ C14 O2 double 1.220 0.020
PZQ C15 N1 single 1.455 0.020
PZQ H151 C15 single 1.092 0.020
PZQ H152 C15 single 1.092 0.020
PZQ C16 C17 single 1.524 0.020
PZQ N1 C16 single 1.455 0.020
PZQ H161 C16 single 1.092 0.020
PZQ H162 C16 single 1.092 0.020
PZQ C17 N2 single 1.455 0.020
PZQ H17 C17 single 1.099 0.020
PZQ C19 C18 double 1.390 0.020
PZQ H18 C18 single 1.083 0.020
PZQ H19 C19 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
PZQ O2 C14 N2 123.000 3.000
PZQ O2 C14 C15 120.500 3.000
PZQ N2 C14 C15 116.500 3.000
PZQ C14 N2 C10 127.000 3.000
PZQ C14 N2 C17 121.000 3.000
PZQ C10 N2 C17 112.000 3.000
PZQ N2 C10 H102 109.470 3.000
PZQ N2 C10 H101 109.470 3.000
PZQ N2 C10 C9 105.000 3.000
PZQ H102 C10 H101 107.900 3.000
PZQ H102 C10 C9 109.470 3.000
PZQ H101 C10 C9 109.470 3.000
PZQ N2 C17 H17 109.470 3.000
PZQ N2 C17 C11 109.500 3.000
PZQ N2 C17 C16 105.000 3.000
PZQ H17 C17 C11 109.470 3.000
PZQ H17 C17 C16 108.340 3.000
PZQ C11 C17 C16 109.470 3.000
PZQ C17 C11 C12 120.000 3.000
PZQ C17 C11 C18 120.000 3.000
PZQ C12 C11 C18 120.000 3.000
PZQ C11 C12 C9 120.000 3.000
PZQ C11 C12 C8 120.000 3.000
PZQ C9 C12 C8 120.000 3.000
PZQ C12 C9 H92 109.470 3.000
PZQ C12 C9 H91 109.470 3.000
PZQ C12 C9 C10 109.470 3.000
PZQ H92 C9 H91 107.900 3.000
PZQ H92 C9 C10 109.470 3.000
PZQ H91 C9 C10 109.470 3.000
PZQ C12 C8 H8 120.000 3.000
PZQ C12 C8 C7 120.000 3.000
PZQ H8 C8 C7 120.000 3.000
PZQ C11 C18 H18 120.000 3.000
PZQ C11 C18 C19 120.000 3.000
PZQ H18 C18 C19 120.000 3.000
PZQ C18 C19 H19 120.000 3.000
PZQ C18 C19 C7 120.000 3.000
PZQ H19 C19 C7 120.000 3.000
PZQ C19 C7 H7 120.000 3.000
PZQ C19 C7 C8 120.000 3.000
PZQ H7 C7 C8 120.000 3.000
PZQ C17 C16 H161 109.470 3.000
PZQ C17 C16 H162 109.470 3.000
PZQ C17 C16 N1 105.000 3.000
PZQ H161 C16 H162 107.900 3.000
PZQ H161 C16 N1 109.470 3.000
PZQ H162 C16 N1 109.470 3.000
PZQ C16 N1 C15 120.000 3.000
PZQ C16 N1 C1 127.000 3.000
PZQ C15 N1 C1 127.000 3.000
PZQ N1 C15 H152 109.470 3.000
PZQ N1 C15 H151 109.470 3.000
PZQ N1 C15 C14 109.500 3.000
PZQ H152 C15 H151 107.900 3.000
PZQ H152 C15 C14 109.470 3.000
PZQ H151 C15 C14 109.470 3.000
PZQ N1 C1 O1 123.000 3.000
PZQ N1 C1 C4 116.500 3.000
PZQ O1 C1 C4 120.500 3.000
PZQ C1 C4 H4 108.810 3.000
PZQ C1 C4 C3 109.470 3.000
PZQ C1 C4 C5 109.470 3.000
PZQ H4 C4 C3 108.340 3.000
PZQ H4 C4 C5 108.340 3.000
PZQ C3 C4 C5 109.470 3.000
PZQ C4 C3 H32 109.470 3.000
PZQ C4 C3 H31 109.470 3.000
PZQ C4 C3 C2 111.000 3.000
PZQ H32 C3 H31 107.900 3.000
PZQ H32 C3 C2 109.470 3.000
PZQ H31 C3 C2 109.470 3.000
PZQ C4 C5 H51 109.470 3.000
PZQ C4 C5 H52 109.470 3.000
PZQ C4 C5 C6 111.000 3.000
PZQ H51 C5 H52 107.900 3.000
PZQ H51 C5 C6 109.470 3.000
PZQ H52 C5 C6 109.470 3.000
PZQ C5 C6 H61 109.470 3.000
PZQ C5 C6 H62 109.470 3.000
PZQ C5 C6 C13 111.000 3.000
PZQ H61 C6 H62 107.900 3.000
PZQ H61 C6 C13 109.470 3.000
PZQ H62 C6 C13 109.470 3.000
PZQ C6 C13 H131 109.470 3.000
PZQ C6 C13 H132 109.470 3.000
PZQ C6 C13 C2 111.000 3.000
PZQ H131 C13 H132 107.900 3.000
PZQ H131 C13 C2 109.470 3.000
PZQ H132 C13 C2 109.470 3.000
PZQ C13 C2 H22 109.470 3.000
PZQ C13 C2 H21 109.470 3.000
PZQ C13 C2 C3 111.000 3.000
PZQ H22 C2 H21 107.900 3.000
PZQ H22 C2 C3 109.470 3.000
PZQ H21 C2 C3 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
PZQ var_1 O2 C14 C15 N1 150.000 20.000 3
PZQ CONST_1 O2 C14 N2 C17 180.000 0.000 0
PZQ var_2 C14 N2 C10 C9 -120.000 20.000 1
PZQ var_3 C14 N2 C17 C16 0.000 20.000 3
PZQ var_4 N2 C17 C11 C18 180.000 20.000 1
PZQ CONST_2 C17 C11 C12 C8 180.000 0.000 0
PZQ var_5 C11 C12 C9 C10 30.000 20.000 2
PZQ var_6 C12 C9 C10 N2 -60.000 20.000 3
PZQ CONST_3 C11 C12 C8 C7 0.000 0.000 0
PZQ CONST_4 C17 C11 C18 C19 180.000 0.000 0
PZQ CONST_5 C11 C18 C19 C7 0.000 0.000 0
PZQ CONST_6 C18 C19 C7 C8 0.000 0.000 0
PZQ CONST_7 C19 C7 C8 C12 0.000 0.000 0
PZQ var_7 N2 C17 C16 N1 30.000 20.000 3
PZQ var_8 C17 C16 N1 C1 120.000 20.000 1
PZQ var_9 C16 N1 C15 C14 60.000 20.000 1
PZQ CONST_8 C16 N1 C1 C4 180.000 0.000 0
PZQ var_10 N1 C1 C4 C5 -87.143 20.000 3
PZQ var_11 C1 C4 C3 C2 180.000 20.000 3
PZQ var_12 C1 C4 C5 C6 180.000 20.000 3
PZQ var_13 C4 C5 C6 C13 60.000 20.000 3
PZQ var_14 C5 C6 C13 C2 -60.000 20.000 3
PZQ var_15 C6 C13 C2 C3 60.000 20.000 3
PZQ var_16 C13 C2 C3 C4 -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
PZQ chir_01 C4 C1 C3 C5 negativ
PZQ chir_02 C17 C11 C16 N2 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
PZQ plan-1 C1 0.020
PZQ plan-1 C4 0.020
PZQ plan-1 N1 0.020
PZQ plan-1 O1 0.020
PZQ plan-2 C7 0.020
PZQ plan-2 C8 0.020
PZQ plan-2 C19 0.020
PZQ plan-2 H7 0.020
PZQ plan-2 C11 0.020
PZQ plan-2 C12 0.020
PZQ plan-2 C18 0.020
PZQ plan-2 H8 0.020
PZQ plan-2 C17 0.020
PZQ plan-2 C9 0.020
PZQ plan-2 H18 0.020
PZQ plan-2 H19 0.020
PZQ plan-3 C14 0.020
PZQ plan-3 C15 0.020
PZQ plan-3 N2 0.020
PZQ plan-3 O2 0.020
PZQ plan-4 N1 0.020
PZQ plan-4 C1 0.020
PZQ plan-4 C15 0.020
PZQ plan-4 C16 0.020
PZQ plan-5 N2 0.020
PZQ plan-5 C10 0.020
PZQ plan-5 C14 0.020
PZQ plan-5 C17 0.020
# ------------------------------------------------------
|
