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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
PUZ PUZ '8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PUZ
#
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
PUZ F1 F F 0.000 0.000 0.000 0.000
PUZ C14 C CR6 0.000 -1.295 0.342 -0.184
PUZ N4 N NRD6 0.000 -2.145 0.170 0.809
PUZ N3 N NRD6 0.000 -1.662 0.838 -1.354
PUZ C13 C CR6 0.000 -2.921 1.191 -1.586
PUZ N5 N NH2 0.000 -3.295 1.711 -2.813
PUZ H5N2 H H 0.000 -4.259 1.980 -2.986
PUZ H5N1 H H 0.000 -2.611 1.828 -3.553
PUZ C11 C CR56 0.000 -3.864 1.026 -0.558
PUZ C12 C CR56 0.000 -3.426 0.495 0.666
PUZ N1 N NRD5 0.000 -5.192 1.267 -0.436
PUZ C10 C CR5 0.000 -5.587 0.926 0.756
PUZ N2 N NR5 0.000 -4.531 0.449 1.476
PUZ C15 C CH2 0.000 -4.572 -0.027 2.861
PUZ H151 H H 0.000 -3.812 -0.798 3.003
PUZ H152 H H 0.000 -5.558 -0.446 3.072
PUZ C16 C CH2 0.000 -4.299 1.141 3.810
PUZ H161 H H 0.000 -5.060 1.912 3.666
PUZ H162 H H 0.000 -3.314 1.560 3.596
PUZ C17 C CH2 0.000 -4.341 0.645 5.257
PUZ H171 H H 0.000 -3.580 -0.126 5.398
PUZ H172 H H 0.000 -5.326 0.225 5.468
PUZ C18 C CSP 0.000 -4.078 1.769 6.169
PUZ C19 C CSP1 0.000 -3.869 2.666 6.897
PUZ H19 H H 0.000 -3.701 3.384 7.479
PUZ C9 C CH2 0.000 -6.998 1.047 1.267
PUZ H9C1 H H 0.000 -7.492 1.887 0.774
PUZ H9C2 H H 0.000 -6.982 1.218 2.345
PUZ C1 C CR6 0.000 -7.750 -0.225 0.970
PUZ C6 C CR16 0.000 -7.757 -1.254 1.889
PUZ H6 H H 0.000 -7.225 -1.146 2.827
PUZ C5 C CR6 0.000 -8.445 -2.427 1.614
PUZ O5 O O2 0.000 -8.447 -3.442 2.518
PUZ C8 C CH3 0.000 -9.235 -4.493 1.956
PUZ H8C3 H H 0.000 -10.220 -4.143 1.782
PUZ H8C2 H H 0.000 -8.806 -4.807 1.040
PUZ H8C1 H H 0.000 -9.266 -5.311 2.629
PUZ C4 C CR16 0.000 -9.136 -2.559 0.420
PUZ H4 H H 0.000 -9.678 -3.473 0.207
PUZ C3 C CR16 0.000 -9.134 -1.529 -0.498
PUZ H3 H H 0.000 -9.674 -1.633 -1.431
PUZ C2 C CR6 0.000 -8.441 -0.358 -0.225
PUZ O2 O O2 0.000 -8.439 0.658 -1.129
PUZ C7 C CH3 0.000 -9.226 0.224 -2.239
PUZ H7C3 H H 0.000 -8.798 -0.650 -2.655
PUZ H7C2 H H 0.000 -10.212 0.014 -1.913
PUZ H7C1 H H 0.000 -9.253 0.987 -2.973
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
PUZ F1 n/a C14 START
PUZ C14 F1 N3 .
PUZ N4 C14 . .
PUZ N3 C14 C13 .
PUZ C13 N3 C11 .
PUZ N5 C13 H5N1 .
PUZ H5N2 N5 . .
PUZ H5N1 N5 . .
PUZ C11 C13 N1 .
PUZ C12 C11 . .
PUZ N1 C11 C10 .
PUZ C10 N1 C9 .
PUZ N2 C10 C15 .
PUZ C15 N2 C16 .
PUZ H151 C15 . .
PUZ H152 C15 . .
PUZ C16 C15 C17 .
PUZ H161 C16 . .
PUZ H162 C16 . .
PUZ C17 C16 C18 .
PUZ H171 C17 . .
PUZ H172 C17 . .
PUZ C18 C17 C19 .
PUZ C19 C18 H19 .
PUZ H19 C19 . .
PUZ C9 C10 C1 .
PUZ H9C1 C9 . .
PUZ H9C2 C9 . .
PUZ C1 C9 C6 .
PUZ C6 C1 C5 .
PUZ H6 C6 . .
PUZ C5 C6 C4 .
PUZ O5 C5 C8 .
PUZ C8 O5 H8C1 .
PUZ H8C3 C8 . .
PUZ H8C2 C8 . .
PUZ H8C1 C8 . .
PUZ C4 C5 C3 .
PUZ H4 C4 . .
PUZ C3 C4 C2 .
PUZ H3 C3 . .
PUZ C2 C3 O2 .
PUZ O2 C2 C7 .
PUZ C7 O2 H7C1 .
PUZ H7C3 C7 . .
PUZ H7C2 C7 . .
PUZ H7C1 C7 . END
PUZ N2 C12 . ADD
PUZ C12 N4 . ADD
PUZ C1 C2 . 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
PUZ C19 C18 triple 1.278 0.020
PUZ H19 C19 single 1.022 0.020
PUZ C18 C17 single 1.470 0.020
PUZ C17 C16 single 1.524 0.020
PUZ H171 C17 single 1.092 0.020
PUZ H172 C17 single 1.092 0.020
PUZ C16 C15 single 1.524 0.020
PUZ H161 C16 single 1.092 0.020
PUZ H162 C16 single 1.092 0.020
PUZ C15 N2 single 1.462 0.020
PUZ H151 C15 single 1.092 0.020
PUZ H152 C15 single 1.092 0.020
PUZ N2 C12 single 1.337 0.020
PUZ N2 C10 single 1.337 0.020
PUZ C12 N4 double 1.355 0.020
PUZ C12 C11 single 1.490 0.020
PUZ N4 C14 single 1.350 0.020
PUZ C11 C13 double 1.490 0.020
PUZ N1 C11 single 1.350 0.020
PUZ N5 C13 single 1.355 0.020
PUZ C13 N3 single 1.350 0.020
PUZ H5N1 N5 single 1.010 0.020
PUZ H5N2 N5 single 1.010 0.020
PUZ N3 C14 double 1.350 0.020
PUZ C14 F1 single 1.345 0.020
PUZ C10 N1 double 1.350 0.020
PUZ C9 C10 single 1.510 0.020
PUZ C1 C9 single 1.511 0.020
PUZ H9C1 C9 single 1.092 0.020
PUZ H9C2 C9 single 1.092 0.020
PUZ C1 C2 double 1.487 0.020
PUZ C6 C1 single 1.390 0.020
PUZ O2 C2 single 1.370 0.020
PUZ C2 C3 single 1.390 0.020
PUZ C7 O2 single 1.426 0.020
PUZ H7C1 C7 single 1.059 0.020
PUZ H7C2 C7 single 1.059 0.020
PUZ H7C3 C7 single 1.059 0.020
PUZ C3 C4 double 1.390 0.020
PUZ H3 C3 single 1.083 0.020
PUZ C4 C5 single 1.390 0.020
PUZ H4 C4 single 1.083 0.020
PUZ C5 C6 double 1.390 0.020
PUZ O5 C5 single 1.370 0.020
PUZ H6 C6 single 1.083 0.020
PUZ C8 O5 single 1.426 0.020
PUZ H8C1 C8 single 1.059 0.020
PUZ H8C2 C8 single 1.059 0.020
PUZ H8C3 C8 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
PUZ F1 C14 N4 120.000 3.000
PUZ F1 C14 N3 120.000 3.000
PUZ N4 C14 N3 120.000 3.000
PUZ C14 N4 C12 120.000 3.000
PUZ C14 N3 C13 120.000 3.000
PUZ N3 C13 N5 120.000 3.000
PUZ N3 C13 C11 120.000 3.000
PUZ N5 C13 C11 120.000 3.000
PUZ C13 N5 H5N2 120.000 3.000
PUZ C13 N5 H5N1 120.000 3.000
PUZ H5N2 N5 H5N1 120.000 3.000
PUZ C13 C11 C12 120.000 3.000
PUZ C13 C11 N1 132.000 3.000
PUZ C12 C11 N1 108.000 3.000
PUZ C11 C12 N2 108.000 3.000
PUZ C11 C12 N4 120.000 3.000
PUZ N2 C12 N4 132.000 3.000
PUZ C11 N1 C10 108.000 3.000
PUZ N1 C10 N2 108.000 3.000
PUZ N1 C10 C9 126.000 3.000
PUZ N2 C10 C9 126.000 3.000
PUZ C10 N2 C15 126.000 3.000
PUZ C10 N2 C12 108.000 3.000
PUZ C15 N2 C12 126.000 3.000
PUZ N2 C15 H151 109.500 3.000
PUZ N2 C15 H152 109.500 3.000
PUZ N2 C15 C16 109.500 3.000
PUZ H151 C15 H152 107.900 3.000
PUZ H151 C15 C16 109.470 3.000
PUZ H152 C15 C16 109.470 3.000
PUZ C15 C16 H161 109.470 3.000
PUZ C15 C16 H162 109.470 3.000
PUZ C15 C16 C17 111.000 3.000
PUZ H161 C16 H162 107.900 3.000
PUZ H161 C16 C17 109.470 3.000
PUZ H162 C16 C17 109.470 3.000
PUZ C16 C17 H171 109.470 3.000
PUZ C16 C17 H172 109.470 3.000
PUZ C16 C17 C18 109.500 3.000
PUZ H171 C17 H172 107.900 3.000
PUZ H171 C17 C18 109.500 3.000
PUZ H172 C17 C18 109.500 3.000
PUZ C17 C18 C19 180.000 3.000
PUZ C18 C19 H19 179.948 3.000
PUZ C10 C9 H9C1 109.470 3.000
PUZ C10 C9 H9C2 109.470 3.000
PUZ C10 C9 C1 109.500 3.000
PUZ H9C1 C9 H9C2 107.900 3.000
PUZ H9C1 C9 C1 109.470 3.000
PUZ H9C2 C9 C1 109.470 3.000
PUZ C9 C1 C6 120.000 3.000
PUZ C9 C1 C2 120.000 3.000
PUZ C6 C1 C2 120.000 3.000
PUZ C1 C6 H6 120.000 3.000
PUZ C1 C6 C5 120.000 3.000
PUZ H6 C6 C5 120.000 3.000
PUZ C6 C5 O5 120.000 3.000
PUZ C6 C5 C4 120.000 3.000
PUZ O5 C5 C4 120.000 3.000
PUZ C5 O5 C8 120.000 3.000
PUZ O5 C8 H8C3 109.470 3.000
PUZ O5 C8 H8C2 109.470 3.000
PUZ O5 C8 H8C1 109.470 3.000
PUZ H8C3 C8 H8C2 109.470 3.000
PUZ H8C3 C8 H8C1 109.470 3.000
PUZ H8C2 C8 H8C1 109.470 3.000
PUZ C5 C4 H4 120.000 3.000
PUZ C5 C4 C3 120.000 3.000
PUZ H4 C4 C3 120.000 3.000
PUZ C4 C3 H3 120.000 3.000
PUZ C4 C3 C2 120.000 3.000
PUZ H3 C3 C2 120.000 3.000
PUZ C3 C2 O2 120.000 3.000
PUZ C3 C2 C1 120.000 3.000
PUZ O2 C2 C1 120.000 3.000
PUZ C2 O2 C7 120.000 3.000
PUZ O2 C7 H7C3 109.470 3.000
PUZ O2 C7 H7C2 109.470 3.000
PUZ O2 C7 H7C1 109.470 3.000
PUZ H7C3 C7 H7C2 109.470 3.000
PUZ H7C3 C7 H7C1 109.470 3.000
PUZ H7C2 C7 H7C1 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
PUZ CONST_1 F1 C14 N4 C12 180.000 0.000 0
PUZ CONST_2 F1 C14 N3 C13 180.000 0.000 0
PUZ CONST_3 C14 N3 C13 C11 0.000 0.000 0
PUZ CONST_4 N3 C13 N5 H5N1 0.032 0.000 0
PUZ CONST_5 N3 C13 C11 N1 180.000 0.000 0
PUZ CONST_6 C13 C11 C12 N2 180.000 0.000 0
PUZ CONST_7 C11 C12 N4 C14 0.000 0.000 0
PUZ CONST_8 C13 C11 N1 C10 180.000 0.000 0
PUZ CONST_9 C11 N1 C10 C9 180.000 0.000 0
PUZ CONST_10 N1 C10 N2 C15 180.000 0.000 0
PUZ CONST_11 C10 N2 C12 C11 0.000 0.000 0
PUZ var_1 C10 N2 C15 C16 -90.125 20.000 1
PUZ var_2 N2 C15 C16 C17 -179.952 20.000 3
PUZ var_3 C15 C16 C17 C18 -179.980 20.000 3
PUZ var_4 C16 C17 C18 C19 -11.921 20.000 1
PUZ var_5 C17 C18 C19 H19 -103.926 20.000 1
PUZ var_6 N1 C10 C9 C1 90.091 20.000 2
PUZ var_7 C10 C9 C1 C6 90.258 20.000 2
PUZ CONST_12 C9 C1 C2 C3 180.000 0.000 0
PUZ CONST_13 C9 C1 C6 C5 180.000 0.000 0
PUZ CONST_14 C1 C6 C5 C4 0.000 0.000 0
PUZ var_8 C6 C5 O5 C8 179.730 20.000 1
PUZ var_9 C5 O5 C8 H8C1 179.992 20.000 1
PUZ CONST_15 C6 C5 C4 C3 0.000 0.000 0
PUZ CONST_16 C5 C4 C3 C2 0.000 0.000 0
PUZ CONST_17 C4 C3 C2 O2 180.000 0.000 0
PUZ var_10 C3 C2 O2 C7 -0.040 20.000 1
PUZ var_11 C2 O2 C7 H7C1 -179.954 20.000 1
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
PUZ plan-1 N2 0.020
PUZ plan-1 C15 0.020
PUZ plan-1 C12 0.020
PUZ plan-1 C10 0.020
PUZ plan-1 N1 0.020
PUZ plan-1 N4 0.020
PUZ plan-1 C11 0.020
PUZ plan-1 C13 0.020
PUZ plan-1 N3 0.020
PUZ plan-1 C14 0.020
PUZ plan-1 N5 0.020
PUZ plan-1 F1 0.020
PUZ plan-1 C9 0.020
PUZ plan-1 H5N2 0.020
PUZ plan-1 H5N1 0.020
PUZ plan-2 N5 0.020
PUZ plan-2 C13 0.020
PUZ plan-2 H5N1 0.020
PUZ plan-2 H5N2 0.020
PUZ plan-3 C1 0.020
PUZ plan-3 C9 0.020
PUZ plan-3 C2 0.020
PUZ plan-3 C6 0.020
PUZ plan-3 C3 0.020
PUZ plan-3 C4 0.020
PUZ plan-3 C5 0.020
PUZ plan-3 O2 0.020
PUZ plan-3 H3 0.020
PUZ plan-3 H4 0.020
PUZ plan-3 O5 0.020
PUZ plan-3 H6 0.020
# ------------------------------------------------------
|
