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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
PDZ PDZ '6-(4-chloro-2-fluoro-3-phenoxybenzyl' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDZ
#
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
PDZ O23 O O 0.000 0.000 0.000 0.000
PDZ C20 C CR6 0.000 -1.071 0.477 0.342
PDZ C19 C CR16 0.000 -1.139 1.364 1.437
PDZ H19 H H 0.000 -0.250 1.637 1.992
PDZ C18 C CR16 0.000 -2.364 1.867 1.774
PDZ H18 H H 0.000 -2.473 2.551 2.607
PDZ N21 N NR16 0.000 -2.199 0.163 -0.324
PDZ HN21 H H 0.000 -2.146 -0.487 -1.134
PDZ N22 N NRD6 0.000 -3.338 0.647 0.016
PDZ C17 C CR6 0.000 -3.478 1.475 1.013
PDZ C14 C CH2 0.000 -4.844 2.010 1.356
PDZ H14 H H 0.000 -4.838 3.100 1.278
PDZ H14A H H 0.000 -5.102 1.721 2.377
PDZ C12 C CR6 0.000 -5.861 1.443 0.400
PDZ C11 C CR16 0.000 -6.225 2.159 -0.726
PDZ H11 H H 0.000 -5.780 3.127 -0.919
PDZ C10 C CR16 0.000 -7.157 1.641 -1.606
PDZ H10 H H 0.000 -7.440 2.204 -2.487
PDZ C9 C CR6 0.000 -7.728 0.406 -1.364
PDZ CL15 CL CL 0.000 -8.898 -0.243 -2.470
PDZ C13 C CR6 0.000 -6.432 0.208 0.650
PDZ F16 F F 0.000 -6.080 -0.489 1.752
PDZ C8 C CR6 0.000 -7.365 -0.316 -0.236
PDZ O7 O O2 0.000 -7.926 -1.532 0.006
PDZ C5 C CR6 0.000 -7.309 -2.630 -0.503
PDZ C6 C CR16 0.000 -6.143 -2.494 -1.243
PDZ H6 H H 0.000 -5.724 -1.510 -1.416
PDZ C1 C CR16 0.000 -5.519 -3.612 -1.759
PDZ H1 H H 0.000 -4.609 -3.505 -2.336
PDZ C4 C CR16 0.000 -7.844 -3.891 -0.282
PDZ H4 H H 0.000 -8.754 -4.001 0.295
PDZ C3 C CR16 0.000 -7.215 -5.007 -0.801
PDZ H3 H H 0.000 -7.632 -5.992 -0.629
PDZ C2 C CR16 0.000 -6.054 -4.867 -1.538
PDZ H2 H H 0.000 -5.562 -5.743 -1.944
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
PDZ O23 n/a C20 START
PDZ C20 O23 N21 .
PDZ C19 C20 C18 .
PDZ H19 C19 . .
PDZ C18 C19 H18 .
PDZ H18 C18 . .
PDZ N21 C20 N22 .
PDZ HN21 N21 . .
PDZ N22 N21 C17 .
PDZ C17 N22 C14 .
PDZ C14 C17 C12 .
PDZ H14 C14 . .
PDZ H14A C14 . .
PDZ C12 C14 C13 .
PDZ C11 C12 C10 .
PDZ H11 C11 . .
PDZ C10 C11 C9 .
PDZ H10 C10 . .
PDZ C9 C10 CL15 .
PDZ CL15 C9 . .
PDZ C13 C12 C8 .
PDZ F16 C13 . .
PDZ C8 C13 O7 .
PDZ O7 C8 C5 .
PDZ C5 O7 C4 .
PDZ C6 C5 C1 .
PDZ H6 C6 . .
PDZ C1 C6 H1 .
PDZ H1 C1 . .
PDZ C4 C5 C3 .
PDZ H4 C4 . .
PDZ C3 C4 C2 .
PDZ H3 C3 . .
PDZ C2 C3 H2 .
PDZ H2 C2 . END
PDZ C1 C2 . ADD
PDZ C8 C9 . ADD
PDZ C17 C18 . 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
PDZ C1 C2 double 1.390 0.020
PDZ C1 C6 single 1.390 0.020
PDZ C2 C3 single 1.390 0.020
PDZ C3 C4 double 1.390 0.020
PDZ C4 C5 single 1.390 0.020
PDZ C6 C5 double 1.390 0.020
PDZ C5 O7 single 1.370 0.020
PDZ O7 C8 single 1.370 0.020
PDZ C8 C9 double 1.487 0.020
PDZ C8 C13 single 1.487 0.020
PDZ C9 C10 single 1.390 0.020
PDZ CL15 C9 single 1.795 0.020
PDZ C10 C11 double 1.390 0.020
PDZ C11 C12 single 1.390 0.020
PDZ C13 C12 double 1.487 0.020
PDZ C12 C14 single 1.511 0.020
PDZ F16 C13 single 1.345 0.020
PDZ C14 C17 single 1.511 0.020
PDZ C17 C18 single 1.390 0.020
PDZ C17 N22 double 1.350 0.020
PDZ C18 C19 double 1.390 0.020
PDZ C19 C20 single 1.390 0.020
PDZ N21 C20 single 1.337 0.020
PDZ C20 O23 double 1.250 0.020
PDZ N22 N21 single 1.400 0.020
PDZ H1 C1 single 1.083 0.020
PDZ H2 C2 single 1.083 0.020
PDZ H3 C3 single 1.083 0.020
PDZ H4 C4 single 1.083 0.020
PDZ H6 C6 single 1.083 0.020
PDZ H10 C10 single 1.083 0.020
PDZ H11 C11 single 1.083 0.020
PDZ H14 C14 single 1.092 0.020
PDZ H14A C14 single 1.092 0.020
PDZ H18 C18 single 1.083 0.020
PDZ H19 C19 single 1.083 0.020
PDZ HN21 N21 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
PDZ O23 C20 C19 120.000 3.000
PDZ O23 C20 N21 120.000 3.000
PDZ C19 C20 N21 120.000 3.000
PDZ C20 C19 H19 120.000 3.000
PDZ C20 C19 C18 120.000 3.000
PDZ H19 C19 C18 120.000 3.000
PDZ C19 C18 H18 120.000 3.000
PDZ C19 C18 C17 120.000 3.000
PDZ H18 C18 C17 120.000 3.000
PDZ C20 N21 HN21 120.000 3.000
PDZ C20 N21 N22 120.000 3.000
PDZ HN21 N21 N22 120.000 3.000
PDZ N21 N22 C17 120.000 3.000
PDZ N22 C17 C14 120.000 3.000
PDZ N22 C17 C18 120.000 3.000
PDZ C14 C17 C18 120.000 3.000
PDZ C17 C14 H14 109.470 3.000
PDZ C17 C14 H14A 109.470 3.000
PDZ C17 C14 C12 109.470 3.000
PDZ H14 C14 H14A 107.900 3.000
PDZ H14 C14 C12 109.470 3.000
PDZ H14A C14 C12 109.470 3.000
PDZ C14 C12 C11 120.000 3.000
PDZ C14 C12 C13 120.000 3.000
PDZ C11 C12 C13 120.000 3.000
PDZ C12 C11 H11 120.000 3.000
PDZ C12 C11 C10 120.000 3.000
PDZ H11 C11 C10 120.000 3.000
PDZ C11 C10 H10 120.000 3.000
PDZ C11 C10 C9 120.000 3.000
PDZ H10 C10 C9 120.000 3.000
PDZ C10 C9 CL15 120.000 3.000
PDZ C10 C9 C8 120.000 3.000
PDZ CL15 C9 C8 120.000 3.000
PDZ C12 C13 F16 120.000 3.000
PDZ C12 C13 C8 120.000 3.000
PDZ F16 C13 C8 120.000 3.000
PDZ C13 C8 O7 120.000 3.000
PDZ C13 C8 C9 120.000 3.000
PDZ O7 C8 C9 120.000 3.000
PDZ C8 O7 C5 120.000 3.000
PDZ O7 C5 C6 120.000 3.000
PDZ O7 C5 C4 120.000 3.000
PDZ C6 C5 C4 120.000 3.000
PDZ C5 C6 H6 120.000 3.000
PDZ C5 C6 C1 120.000 3.000
PDZ H6 C6 C1 120.000 3.000
PDZ C6 C1 H1 120.000 3.000
PDZ C6 C1 C2 120.000 3.000
PDZ H1 C1 C2 120.000 3.000
PDZ C5 C4 H4 120.000 3.000
PDZ C5 C4 C3 120.000 3.000
PDZ H4 C4 C3 120.000 3.000
PDZ C4 C3 H3 120.000 3.000
PDZ C4 C3 C2 120.000 3.000
PDZ H3 C3 C2 120.000 3.000
PDZ C3 C2 H2 120.000 3.000
PDZ C3 C2 C1 120.000 3.000
PDZ H2 C2 C1 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
PDZ CONST_1 O23 C20 C19 C18 180.000 0.000 0
PDZ CONST_2 C20 C19 C18 C17 0.000 0.000 0
PDZ CONST_3 O23 C20 N21 N22 180.000 0.000 0
PDZ CONST_4 C20 N21 N22 C17 0.000 0.000 0
PDZ CONST_5 N21 N22 C17 C14 180.000 0.000 0
PDZ CONST_6 N22 C17 C18 C19 0.000 0.000 0
PDZ var_1 N22 C17 C14 C12 -0.255 20.000 2
PDZ var_2 C17 C14 C12 C13 85.237 20.000 2
PDZ CONST_7 C14 C12 C11 C10 180.000 0.000 0
PDZ CONST_8 C12 C11 C10 C9 0.000 0.000 0
PDZ CONST_9 C11 C10 C9 CL15 180.000 0.000 0
PDZ CONST_10 C14 C12 C13 C8 180.000 0.000 0
PDZ CONST_11 C12 C13 C8 O7 180.000 0.000 0
PDZ CONST_12 C13 C8 C9 C10 0.000 0.000 0
PDZ var_3 C13 C8 O7 C5 -90.315 20.000 1
PDZ var_4 C8 O7 C5 C4 179.990 20.000 1
PDZ CONST_13 O7 C5 C6 C1 180.000 0.000 0
PDZ CONST_14 C5 C6 C1 C2 0.000 0.000 0
PDZ CONST_15 C6 C1 C2 C3 0.000 0.000 0
PDZ CONST_16 O7 C5 C4 C3 180.000 0.000 0
PDZ CONST_17 C5 C4 C3 C2 0.000 0.000 0
PDZ CONST_18 C4 C3 C2 C1 0.000 0.000 0
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
PDZ plan-1 C1 0.020
PDZ plan-1 C2 0.020
PDZ plan-1 C6 0.020
PDZ plan-1 H1 0.020
PDZ plan-1 C3 0.020
PDZ plan-1 C4 0.020
PDZ plan-1 C5 0.020
PDZ plan-1 H2 0.020
PDZ plan-1 H3 0.020
PDZ plan-1 H4 0.020
PDZ plan-1 O7 0.020
PDZ plan-1 H6 0.020
PDZ plan-2 C8 0.020
PDZ plan-2 O7 0.020
PDZ plan-2 C9 0.020
PDZ plan-2 C13 0.020
PDZ plan-2 C10 0.020
PDZ plan-2 C11 0.020
PDZ plan-2 C12 0.020
PDZ plan-2 CL15 0.020
PDZ plan-2 H10 0.020
PDZ plan-2 H11 0.020
PDZ plan-2 C14 0.020
PDZ plan-2 F16 0.020
PDZ plan-3 C17 0.020
PDZ plan-3 C14 0.020
PDZ plan-3 C18 0.020
PDZ plan-3 N22 0.020
PDZ plan-3 C19 0.020
PDZ plan-3 C20 0.020
PDZ plan-3 N21 0.020
PDZ plan-3 H18 0.020
PDZ plan-3 H19 0.020
PDZ plan-3 O23 0.020
PDZ plan-3 HN21 0.020
# ------------------------------------------------------
|
