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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
JZX JZX '5-(6-{[4-(methylsulfonyl)piperazin-1' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZX
#
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
JZX O3 O OS 0.000 0.000 0.000 0.000
JZX S2 S ST 0.000 -0.948 0.382 -0.987
JZX O2 O OS 0.000 -1.280 1.748 -1.193
JZX C21 C CH3 0.000 -0.585 -0.431 -2.567
JZX H21B H H 0.000 -0.475 -1.488 -2.441
JZX H21A H H 0.000 -1.370 -0.266 -3.275
JZX H21 H H 0.000 0.323 -0.057 -2.993
JZX N5 N N 0.000 -2.365 -0.311 -0.482
JZX C11 C CH2 0.000 -3.663 0.265 -0.861
JZX H11 H H 0.000 -4.181 -0.405 -1.550
JZX H11A H H 0.000 -3.515 1.234 -1.340
JZX C12 C CH2 0.000 -4.505 0.444 0.408
JZX H12 H H 0.000 -5.511 0.768 0.135
JZX H12A H H 0.000 -4.042 1.198 1.049
JZX N3 N NT 0.000 -4.579 -0.834 1.127
JZX C9 C CH2 0.000 -3.250 -1.270 1.578
JZX H9 H H 0.000 -3.345 -2.192 2.156
JZX H9A H H 0.000 -2.805 -0.494 2.204
JZX C10 C CH2 0.000 -2.357 -1.519 0.358
JZX H10A H H 0.000 -2.740 -2.366 -0.216
JZX H10 H H 0.000 -1.336 -1.732 0.681
JZX C7 C CH2 0.000 -5.515 -0.750 2.256
JZX H7 H H 0.000 -5.237 0.088 2.898
JZX H7A H H 0.000 -5.474 -1.677 2.832
JZX C5 C CR5 0.000 -6.913 -0.543 1.734
JZX S1 S S2 0.000 -7.647 1.025 1.440
JZX C6 C CR15 0.000 -7.757 -1.518 1.436
JZX H6 H H 0.000 -7.493 -2.562 1.550
JZX C3 C CR56 0.000 -9.015 -1.115 0.962
JZX N1 N NRD6 0.000 -10.074 -1.864 0.580
JZX C4 C CR56 0.000 -9.140 0.275 0.896
JZX C2 C CR6 0.000 -10.349 0.830 0.439
JZX N4 N NT 0.000 -10.506 2.204 0.360
JZX C13 C CH2 0.000 -11.844 2.552 -0.143
JZX H13 H H 0.000 -12.605 2.116 0.508
JZX H13A H H 0.000 -11.967 2.163 -1.155
JZX C14 C CH2 0.000 -11.996 4.076 -0.157
JZX H14A H H 0.000 -11.929 4.460 0.863
JZX H14 H H 0.000 -12.966 4.342 -0.582
JZX C16 C CH2 0.000 -9.462 2.807 -0.480
JZX H16 H H 0.000 -9.545 2.422 -1.499
JZX H16A H H 0.000 -8.478 2.556 -0.077
JZX C15 C CH2 0.000 -9.637 4.328 -0.491
JZX H15A H H 0.000 -8.898 4.777 -1.158
JZX H15 H H 0.000 -9.499 4.719 0.519
JZX O1 O O2 0.000 -10.953 4.647 -0.952
JZX N2 N NRD6 0.000 -11.335 0.018 0.084
JZX C1 C CR6 0.000 -11.189 -1.301 0.158
JZX C8 C CR6 0.000 -12.316 -2.170 -0.255
JZX C17 C CR16 0.000 -13.508 -1.613 -0.706
JZX H17 H H 0.000 -13.611 -0.536 -0.754
JZX C19 C CR16 0.000 -12.196 -3.564 -0.197
JZX H19 H H 0.000 -11.280 -4.028 0.149
JZX C20 C CR16 0.000 -13.272 -4.333 -0.592
JZX H20 H H 0.000 -13.214 -5.414 -0.560
JZX C18 C CR6 0.000 -14.432 -3.703 -1.032
JZX N6 N NRD6 0.000 -14.513 -2.381 -1.076
JZX N7 N NH2 0.000 -15.519 -4.469 -1.432
JZX HN7A H H 0.000 -15.474 -5.484 -1.405
JZX HN7 H H 0.000 -16.373 -4.026 -1.758
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
JZX O3 n/a S2 START
JZX S2 O3 N5 .
JZX O2 S2 . .
JZX C21 S2 H21 .
JZX H21B C21 . .
JZX H21A C21 . .
JZX H21 C21 . .
JZX N5 S2 C11 .
JZX C11 N5 C12 .
JZX H11 C11 . .
JZX H11A C11 . .
JZX C12 C11 N3 .
JZX H12 C12 . .
JZX H12A C12 . .
JZX N3 C12 C7 .
JZX C9 N3 C10 .
JZX H9 C9 . .
JZX H9A C9 . .
JZX C10 C9 H10 .
JZX H10A C10 . .
JZX H10 C10 . .
JZX C7 N3 C5 .
JZX H7 C7 . .
JZX H7A C7 . .
JZX C5 C7 C6 .
JZX S1 C5 . .
JZX C6 C5 C3 .
JZX H6 C6 . .
JZX C3 C6 C4 .
JZX N1 C3 . .
JZX C4 C3 C2 .
JZX C2 C4 N2 .
JZX N4 C2 C16 .
JZX C13 N4 C14 .
JZX H13 C13 . .
JZX H13A C13 . .
JZX C14 C13 H14 .
JZX H14A C14 . .
JZX H14 C14 . .
JZX C16 N4 C15 .
JZX H16 C16 . .
JZX H16A C16 . .
JZX C15 C16 O1 .
JZX H15A C15 . .
JZX H15 C15 . .
JZX O1 C15 . .
JZX N2 C2 C1 .
JZX C1 N2 C8 .
JZX C8 C1 C19 .
JZX C17 C8 H17 .
JZX H17 C17 . .
JZX C19 C8 C20 .
JZX H19 C19 . .
JZX C20 C19 C18 .
JZX H20 C20 . .
JZX C18 C20 N7 .
JZX N6 C18 . .
JZX N7 C18 HN7 .
JZX HN7A N7 . .
JZX HN7 N7 . END
JZX C1 N1 . ADD
JZX O1 C14 . ADD
JZX S1 C4 . ADD
JZX N5 C10 . ADD
JZX N6 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
JZX C1 N1 double 1.350 0.020
JZX C1 N2 single 1.350 0.020
JZX C8 C1 single 1.487 0.020
JZX N1 C3 single 1.355 0.020
JZX O1 C14 single 1.426 0.020
JZX O1 C15 single 1.426 0.020
JZX S1 C4 single 1.695 0.020
JZX S1 C5 single 1.745 0.020
JZX N2 C2 double 1.350 0.020
JZX C2 C4 single 1.490 0.020
JZX N4 C2 single 1.405 0.020
JZX O2 S2 double 1.436 0.020
JZX S2 O3 double 1.436 0.020
JZX N5 S2 single 1.520 0.020
JZX C21 S2 single 1.662 0.020
JZX C4 C3 double 1.490 0.020
JZX C3 C6 single 1.440 0.020
JZX C7 N3 single 1.469 0.020
JZX C9 N3 single 1.469 0.020
JZX N3 C12 single 1.469 0.020
JZX C13 N4 single 1.469 0.020
JZX C16 N4 single 1.469 0.020
JZX C6 C5 double 1.387 0.020
JZX C5 C7 single 1.510 0.020
JZX N5 C10 single 1.455 0.020
JZX C11 N5 single 1.455 0.020
JZX N6 C17 double 1.337 0.020
JZX N6 C18 single 1.350 0.020
JZX N7 C18 single 1.355 0.020
JZX C17 C8 single 1.390 0.020
JZX C19 C8 double 1.390 0.020
JZX C10 C9 single 1.524 0.020
JZX C12 C11 single 1.524 0.020
JZX C14 C13 single 1.524 0.020
JZX C15 C16 single 1.524 0.020
JZX C18 C20 double 1.390 0.020
JZX C20 C19 single 1.390 0.020
JZX H6 C6 single 1.083 0.020
JZX H7 C7 single 1.092 0.020
JZX H7A C7 single 1.092 0.020
JZX HN7 N7 single 1.010 0.020
JZX HN7A N7 single 1.010 0.020
JZX H9 C9 single 1.092 0.020
JZX H9A C9 single 1.092 0.020
JZX H10 C10 single 1.092 0.020
JZX H10A C10 single 1.092 0.020
JZX H11 C11 single 1.092 0.020
JZX H11A C11 single 1.092 0.020
JZX H12 C12 single 1.092 0.020
JZX H12A C12 single 1.092 0.020
JZX H13 C13 single 1.092 0.020
JZX H13A C13 single 1.092 0.020
JZX H14 C14 single 1.092 0.020
JZX H14A C14 single 1.092 0.020
JZX H15 C15 single 1.092 0.020
JZX H15A C15 single 1.092 0.020
JZX H16 C16 single 1.092 0.020
JZX H16A C16 single 1.092 0.020
JZX H17 C17 single 1.083 0.020
JZX H19 C19 single 1.083 0.020
JZX H20 C20 single 1.083 0.020
JZX H21 C21 single 1.059 0.020
JZX H21A C21 single 1.059 0.020
JZX H21B C21 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
JZX O3 S2 O2 109.500 3.000
JZX O3 S2 C21 109.500 3.000
JZX O3 S2 N5 109.500 3.000
JZX O2 S2 C21 109.500 3.000
JZX O2 S2 N5 109.500 3.000
JZX C21 S2 N5 109.500 3.000
JZX S2 C21 H21B 109.500 3.000
JZX S2 C21 H21A 109.500 3.000
JZX S2 C21 H21 109.500 3.000
JZX H21B C21 H21A 109.470 3.000
JZX H21B C21 H21 109.470 3.000
JZX H21A C21 H21 109.470 3.000
JZX S2 N5 C11 120.000 3.000
JZX S2 N5 C10 120.000 3.000
JZX C11 N5 C10 120.000 3.000
JZX N5 C11 H11 109.470 3.000
JZX N5 C11 H11A 109.470 3.000
JZX N5 C11 C12 105.000 3.000
JZX H11 C11 H11A 107.900 3.000
JZX H11 C11 C12 109.470 3.000
JZX H11A C11 C12 109.470 3.000
JZX C11 C12 H12 109.470 3.000
JZX C11 C12 H12A 109.470 3.000
JZX C11 C12 N3 109.470 3.000
JZX H12 C12 H12A 107.900 3.000
JZX H12 C12 N3 109.470 3.000
JZX H12A C12 N3 109.470 3.000
JZX C12 N3 C9 109.470 3.000
JZX C12 N3 C7 109.470 3.000
JZX C9 N3 C7 109.470 3.000
JZX N3 C9 H9 109.470 3.000
JZX N3 C9 H9A 109.470 3.000
JZX N3 C9 C10 109.470 3.000
JZX H9 C9 H9A 107.900 3.000
JZX H9 C9 C10 109.470 3.000
JZX H9A C9 C10 109.470 3.000
JZX C9 C10 H10A 109.470 3.000
JZX C9 C10 H10 109.470 3.000
JZX C9 C10 N5 105.000 3.000
JZX H10A C10 H10 107.900 3.000
JZX H10A C10 N5 109.470 3.000
JZX H10 C10 N5 109.470 3.000
JZX N3 C7 H7 109.470 3.000
JZX N3 C7 H7A 109.470 3.000
JZX N3 C7 C5 109.500 3.000
JZX H7 C7 H7A 107.900 3.000
JZX H7 C7 C5 109.470 3.000
JZX H7A C7 C5 109.470 3.000
JZX C7 C5 S1 108.000 3.000
JZX C7 C5 C6 126.000 3.000
JZX S1 C5 C6 108.000 3.000
JZX C5 S1 C4 91.496 3.000
JZX C5 C6 H6 126.000 3.000
JZX C5 C6 C3 108.000 3.000
JZX H6 C6 C3 108.000 3.000
JZX C6 C3 N1 120.000 3.000
JZX C6 C3 C4 120.000 3.000
JZX N1 C3 C4 120.000 3.000
JZX C3 N1 C1 120.000 3.000
JZX C3 C4 C2 120.000 3.000
JZX C3 C4 S1 120.000 3.000
JZX C2 C4 S1 120.000 3.000
JZX C4 C2 N4 120.000 3.000
JZX C4 C2 N2 120.000 3.000
JZX N4 C2 N2 120.000 3.000
JZX C2 N4 C13 109.500 3.000
JZX C2 N4 C16 109.500 3.000
JZX C13 N4 C16 109.470 3.000
JZX N4 C13 H13 109.470 3.000
JZX N4 C13 H13A 109.470 3.000
JZX N4 C13 C14 109.470 3.000
JZX H13 C13 H13A 107.900 3.000
JZX H13 C13 C14 109.470 3.000
JZX H13A C13 C14 109.470 3.000
JZX C13 C14 H14A 109.470 3.000
JZX C13 C14 H14 109.470 3.000
JZX C13 C14 O1 109.470 3.000
JZX H14A C14 H14 107.900 3.000
JZX H14A C14 O1 109.470 3.000
JZX H14 C14 O1 109.470 3.000
JZX N4 C16 H16 109.470 3.000
JZX N4 C16 H16A 109.470 3.000
JZX N4 C16 C15 109.470 3.000
JZX H16 C16 H16A 107.900 3.000
JZX H16 C16 C15 109.470 3.000
JZX H16A C16 C15 109.470 3.000
JZX C16 C15 H15A 109.470 3.000
JZX C16 C15 H15 109.470 3.000
JZX C16 C15 O1 109.470 3.000
JZX H15A C15 H15 107.900 3.000
JZX H15A C15 O1 109.470 3.000
JZX H15 C15 O1 109.470 3.000
JZX C15 O1 C14 111.800 3.000
JZX C2 N2 C1 120.000 3.000
JZX N2 C1 C8 120.000 3.000
JZX N2 C1 N1 120.000 3.000
JZX C8 C1 N1 120.000 3.000
JZX C1 C8 C17 120.000 3.000
JZX C1 C8 C19 120.000 3.000
JZX C17 C8 C19 120.000 3.000
JZX C8 C17 H17 120.000 3.000
JZX C8 C17 N6 120.000 3.000
JZX H17 C17 N6 120.000 3.000
JZX C8 C19 H19 120.000 3.000
JZX C8 C19 C20 120.000 3.000
JZX H19 C19 C20 120.000 3.000
JZX C19 C20 H20 120.000 3.000
JZX C19 C20 C18 120.000 3.000
JZX H20 C20 C18 120.000 3.000
JZX C20 C18 N6 120.000 3.000
JZX C20 C18 N7 120.000 3.000
JZX N6 C18 N7 120.000 3.000
JZX C18 N6 C17 120.000 3.000
JZX C18 N7 HN7A 120.000 3.000
JZX C18 N7 HN7 120.000 3.000
JZX HN7A N7 HN7 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
JZX var_1 O3 S2 C21 H21 -68.356 20.000 1
JZX var_2 O3 S2 N5 C11 153.896 20.000 1
JZX var_3 S2 N5 C10 C9 120.000 20.000 1
JZX var_4 S2 N5 C11 C12 -120.000 20.000 1
JZX var_5 N5 C11 C12 N3 -60.000 20.000 3
JZX var_6 C11 C12 N3 C7 180.000 20.000 1
JZX var_7 C12 N3 C9 C10 -60.000 20.000 1
JZX var_8 N3 C9 C10 N5 60.000 20.000 3
JZX var_9 C12 N3 C7 C5 65.690 20.000 1
JZX var_10 N3 C7 C5 C6 90.138 20.000 2
JZX CONST_1 C7 C5 S1 C4 180.000 0.000 0
JZX CONST_2 C5 S1 C4 C3 0.000 0.000 0
JZX CONST_3 C7 C5 C6 C3 180.000 0.000 0
JZX CONST_4 C5 C6 C3 C4 0.000 0.000 0
JZX CONST_5 C6 C3 N1 C1 180.000 0.000 0
JZX CONST_6 C6 C3 C4 C2 180.000 0.000 0
JZX CONST_7 C3 C4 C2 N2 0.000 0.000 0
JZX var_11 C4 C2 N4 C16 56.381 20.000 1
JZX var_12 C2 N4 C13 C14 180.000 20.000 1
JZX var_13 N4 C13 C14 O1 60.000 20.000 3
JZX var_14 C2 N4 C16 C15 180.000 20.000 1
JZX var_15 N4 C16 C15 O1 -60.000 20.000 3
JZX var_16 C16 C15 O1 C14 60.000 20.000 1
JZX var_17 C15 O1 C14 C13 -60.000 20.000 1
JZX CONST_8 C4 C2 N2 C1 0.000 0.000 0
JZX CONST_9 C2 N2 C1 C8 180.000 0.000 0
JZX CONST_10 N2 C1 N1 C3 0.000 0.000 0
JZX CONST_11 N2 C1 C8 C19 180.000 0.000 0
JZX CONST_12 C1 C8 C17 N6 180.000 0.000 0
JZX CONST_13 C1 C8 C19 C20 180.000 0.000 0
JZX CONST_14 C8 C19 C20 C18 0.000 0.000 0
JZX CONST_15 C19 C20 C18 N7 180.000 0.000 0
JZX CONST_16 C20 C18 N6 C17 0.000 0.000 0
JZX CONST_17 C18 N6 C17 C8 0.000 0.000 0
JZX CONST_18 C20 C18 N7 HN7 -179.911 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
JZX chir_01 S2 O2 O3 N5 negativ
JZX chir_02 N3 C7 C9 C12 positiv
JZX chir_03 N4 C2 C13 C16 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
JZX plan-1 C1 0.020
JZX plan-1 N1 0.020
JZX plan-1 N2 0.020
JZX plan-1 C8 0.020
JZX plan-1 C2 0.020
JZX plan-1 C3 0.020
JZX plan-1 C4 0.020
JZX plan-1 N4 0.020
JZX plan-1 C6 0.020
JZX plan-1 S1 0.020
JZX plan-1 C5 0.020
JZX plan-1 C7 0.020
JZX plan-1 H6 0.020
JZX plan-2 N5 0.020
JZX plan-2 S2 0.020
JZX plan-2 C10 0.020
JZX plan-2 C11 0.020
JZX plan-3 N6 0.020
JZX plan-3 C17 0.020
JZX plan-3 C18 0.020
JZX plan-3 C8 0.020
JZX plan-3 C19 0.020
JZX plan-3 C20 0.020
JZX plan-3 C1 0.020
JZX plan-3 H17 0.020
JZX plan-3 N7 0.020
JZX plan-3 H19 0.020
JZX plan-3 H20 0.020
JZX plan-3 HN7A 0.020
JZX plan-3 HN7 0.020
JZX plan-4 N7 0.020
JZX plan-4 C18 0.020
JZX plan-4 HN7 0.020
JZX plan-4 HN7A 0.020
# ------------------------------------------------------
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