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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
JZL JZL '7-amino-2-[(2-chlorobenzyl)amino]-1-' non-polymer 59 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZL
#
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
JZL CL28 CL CL 0.000 0.000 0.000 0.000
JZL C27 C CR6 0.000 -0.460 -0.414 -1.622
JZL C26 C CR16 0.000 0.288 -1.329 -2.341
JZL H26 H H 0.000 1.157 -1.791 -1.891
JZL C25 C CR16 0.000 -0.075 -1.653 -3.634
JZL H25 H H 0.000 0.514 -2.365 -4.200
JZL C24 C CR16 0.000 -1.189 -1.068 -4.207
JZL H24 H H 0.000 -1.474 -1.323 -5.220
JZL C23 C CR16 0.000 -1.941 -0.159 -3.486
JZL H23 H H 0.000 -2.814 0.298 -3.935
JZL C22 C CR6 0.000 -1.579 0.166 -2.193
JZL C21 C CH2 0.000 -2.399 1.157 -1.408
JZL H21 H H 0.000 -3.057 1.703 -2.087
JZL H21A H H 0.000 -1.733 1.861 -0.904
JZL N20 N NH1 0.000 -3.203 0.445 -0.411
JZL HN20 H H 0.000 -3.146 -0.561 -0.341
JZL C19 C CR5 0.000 -4.038 1.148 0.431
JZL N29 N NRD5 0.000 -4.190 2.449 0.427
JZL C30 C CR56 0.000 -5.087 2.806 1.384
JZL C8 C CR56 0.000 -5.510 1.624 2.015
JZL C6 C CR6 0.000 -6.441 1.679 3.051
JZL N7 N NH2 0.000 -6.861 0.500 3.678
JZL HN7A H H 0.000 -6.631 -0.410 3.284
JZL HN7 H H 0.000 -7.402 0.533 4.540
JZL C5 C CR16 0.000 -6.950 2.898 3.458
JZL H5 H H 0.000 -7.674 2.939 4.262
JZL C31 C CR16 0.000 -5.608 4.033 1.794
JZL H31 H H 0.000 -5.294 4.948 1.306
JZL C4 C CR6 0.000 -6.533 4.079 2.833
JZL C2 C C 0.000 -7.081 5.377 3.273
JZL O3 O O 0.000 -6.720 6.404 2.732
JZL N1 N NH2 0.000 -7.981 5.424 4.276
JZL HN1A H H 0.000 -8.285 4.572 4.730
JZL HN1 H H 0.000 -8.360 6.313 4.581
JZL N9 N NR5 0.000 -4.831 0.592 1.394
JZL C10 C CH2 0.000 -4.941 -0.835 1.709
JZL H10 H H 0.000 -5.279 -0.954 2.741
JZL H10A H H 0.000 -3.965 -1.310 1.590
JZL C11 C CH1 0.000 -5.948 -1.490 0.761
JZL H11 H H 0.000 -5.659 -1.264 -0.275
JZL C17 C CH1 0.000 -5.908 -3.016 0.969
JZL H17 H H 0.000 -5.012 -3.417 0.474
JZL O18 O OH1 0.000 -5.820 -3.289 2.368
JZL HO18 H H 0.000 -5.794 -4.245 2.509
JZL C16 C CH2 0.000 -7.148 -3.730 0.400
JZL H16 H H 0.000 -7.964 -3.606 1.115
JZL H16A H H 0.000 -6.910 -4.791 0.302
JZL C15 C CH2 0.000 -7.564 -3.183 -0.939
JZL H15 H H 0.000 -7.973 -3.985 -1.557
JZL H15A H H 0.000 -6.703 -2.740 -1.443
JZL C14 C CH2 0.000 -8.642 -2.103 -0.714
JZL H14 H H 0.000 -9.319 -2.460 0.066
JZL H14A H H 0.000 -9.197 -1.982 -1.647
JZL C13 C CH2 0.000 -8.073 -0.825 -0.316
JZL H13 H H 0.000 -8.889 -0.106 -0.227
JZL H13A H H 0.000 -7.389 -0.502 -1.104
JZL C12 C CH2 0.000 -7.312 -0.910 1.023
JZL H12A H H 0.000 -7.855 -1.553 1.718
JZL H12 H H 0.000 -7.209 0.087 1.456
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
JZL CL28 n/a C27 START
JZL C27 CL28 C22 .
JZL C26 C27 C25 .
JZL H26 C26 . .
JZL C25 C26 C24 .
JZL H25 C25 . .
JZL C24 C25 C23 .
JZL H24 C24 . .
JZL C23 C24 H23 .
JZL H23 C23 . .
JZL C22 C27 C21 .
JZL C21 C22 N20 .
JZL H21 C21 . .
JZL H21A C21 . .
JZL N20 C21 C19 .
JZL HN20 N20 . .
JZL C19 N20 N9 .
JZL N29 C19 C30 .
JZL C30 N29 C31 .
JZL C8 C30 C6 .
JZL C6 C8 C5 .
JZL N7 C6 HN7 .
JZL HN7A N7 . .
JZL HN7 N7 . .
JZL C5 C6 H5 .
JZL H5 C5 . .
JZL C31 C30 C4 .
JZL H31 C31 . .
JZL C4 C31 C2 .
JZL C2 C4 N1 .
JZL O3 C2 . .
JZL N1 C2 HN1 .
JZL HN1A N1 . .
JZL HN1 N1 . .
JZL N9 C19 C10 .
JZL C10 N9 C11 .
JZL H10 C10 . .
JZL H10A C10 . .
JZL C11 C10 C17 .
JZL H11 C11 . .
JZL C17 C11 C16 .
JZL H17 C17 . .
JZL O18 C17 HO18 .
JZL HO18 O18 . .
JZL C16 C17 C15 .
JZL H16 C16 . .
JZL H16A C16 . .
JZL C15 C16 C14 .
JZL H15 C15 . .
JZL H15A C15 . .
JZL C14 C15 C13 .
JZL H14 C14 . .
JZL H14A C14 . .
JZL C13 C14 C12 .
JZL H13 C13 . .
JZL H13A C13 . .
JZL C12 C13 H12 .
JZL H12A C12 . .
JZL H12 C12 . END
JZL C4 C5 . ADD
JZL C8 N9 . ADD
JZL C11 C12 . ADD
JZL C22 C23 . 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
JZL N1 C2 single 1.332 0.020
JZL O3 C2 double 1.220 0.020
JZL C2 C4 single 1.500 0.020
JZL C4 C5 double 1.390 0.020
JZL C4 C31 single 1.390 0.020
JZL C5 C6 single 1.390 0.020
JZL N7 C6 single 1.355 0.020
JZL C6 C8 double 1.490 0.020
JZL C8 N9 single 1.337 0.020
JZL C8 C30 single 1.490 0.020
JZL C10 N9 single 1.462 0.020
JZL N9 C19 single 1.337 0.020
JZL C11 C10 single 1.524 0.020
JZL C11 C12 single 1.524 0.020
JZL C17 C11 single 1.524 0.020
JZL C12 C13 single 1.524 0.020
JZL C13 C14 single 1.524 0.020
JZL C14 C15 single 1.524 0.020
JZL C15 C16 single 1.524 0.020
JZL C16 C17 single 1.524 0.020
JZL O18 C17 single 1.432 0.020
JZL C19 N20 single 1.350 0.020
JZL N29 C19 double 1.350 0.020
JZL N20 C21 single 1.450 0.020
JZL C21 C22 single 1.511 0.020
JZL C22 C23 double 1.390 0.020
JZL C22 C27 single 1.487 0.020
JZL C23 C24 single 1.390 0.020
JZL C24 C25 double 1.390 0.020
JZL C25 C26 single 1.390 0.020
JZL C26 C27 double 1.390 0.020
JZL C27 CL28 single 1.795 0.020
JZL C30 N29 single 1.350 0.020
JZL C31 C30 double 1.390 0.020
JZL HN1 N1 single 1.010 0.020
JZL HN1A N1 single 1.010 0.020
JZL H5 C5 single 1.083 0.020
JZL HN7 N7 single 1.010 0.020
JZL HN7A N7 single 1.010 0.020
JZL H10 C10 single 1.092 0.020
JZL H10A C10 single 1.092 0.020
JZL H11 C11 single 1.099 0.020
JZL H12 C12 single 1.092 0.020
JZL H12A C12 single 1.092 0.020
JZL H13 C13 single 1.092 0.020
JZL H13A C13 single 1.092 0.020
JZL H14 C14 single 1.092 0.020
JZL H14A C14 single 1.092 0.020
JZL H15 C15 single 1.092 0.020
JZL H15A C15 single 1.092 0.020
JZL H16 C16 single 1.092 0.020
JZL H16A C16 single 1.092 0.020
JZL H17 C17 single 1.099 0.020
JZL HO18 O18 single 0.967 0.020
JZL HN20 N20 single 1.010 0.020
JZL H21 C21 single 1.092 0.020
JZL H21A C21 single 1.092 0.020
JZL H23 C23 single 1.083 0.020
JZL H24 C24 single 1.083 0.020
JZL H25 C25 single 1.083 0.020
JZL H26 C26 single 1.083 0.020
JZL H31 C31 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
JZL CL28 C27 C26 120.000 3.000
JZL CL28 C27 C22 120.000 3.000
JZL C26 C27 C22 120.000 3.000
JZL C27 C26 H26 120.000 3.000
JZL C27 C26 C25 120.000 3.000
JZL H26 C26 C25 120.000 3.000
JZL C26 C25 H25 120.000 3.000
JZL C26 C25 C24 120.000 3.000
JZL H25 C25 C24 120.000 3.000
JZL C25 C24 H24 120.000 3.000
JZL C25 C24 C23 120.000 3.000
JZL H24 C24 C23 120.000 3.000
JZL C24 C23 H23 120.000 3.000
JZL C24 C23 C22 120.000 3.000
JZL H23 C23 C22 120.000 3.000
JZL C27 C22 C21 120.000 3.000
JZL C27 C22 C23 120.000 3.000
JZL C21 C22 C23 120.000 3.000
JZL C22 C21 H21 109.470 3.000
JZL C22 C21 H21A 109.470 3.000
JZL C22 C21 N20 109.500 3.000
JZL H21 C21 H21A 107.900 3.000
JZL H21 C21 N20 109.470 3.000
JZL H21A C21 N20 109.470 3.000
JZL C21 N20 HN20 118.500 3.000
JZL C21 N20 C19 120.000 3.000
JZL HN20 N20 C19 120.000 3.000
JZL N20 C19 N29 108.000 3.000
JZL N20 C19 N9 108.000 3.000
JZL N29 C19 N9 108.000 3.000
JZL C19 N29 C30 108.000 3.000
JZL N29 C30 C8 108.000 3.000
JZL N29 C30 C31 132.000 3.000
JZL C8 C30 C31 120.000 3.000
JZL C30 C8 C6 120.000 3.000
JZL C30 C8 N9 108.000 3.000
JZL C6 C8 N9 120.000 3.000
JZL C8 C6 N7 120.000 3.000
JZL C8 C6 C5 120.000 3.000
JZL N7 C6 C5 120.000 3.000
JZL C6 N7 HN7A 120.000 3.000
JZL C6 N7 HN7 120.000 3.000
JZL HN7A N7 HN7 120.000 3.000
JZL C6 C5 H5 120.000 3.000
JZL C6 C5 C4 120.000 3.000
JZL H5 C5 C4 120.000 3.000
JZL C30 C31 H31 120.000 3.000
JZL C30 C31 C4 120.000 3.000
JZL H31 C31 C4 120.000 3.000
JZL C31 C4 C2 120.000 3.000
JZL C31 C4 C5 120.000 3.000
JZL C2 C4 C5 120.000 3.000
JZL C4 C2 O3 120.500 3.000
JZL C4 C2 N1 120.000 3.000
JZL O3 C2 N1 123.000 3.000
JZL C2 N1 HN1A 120.000 3.000
JZL C2 N1 HN1 120.000 3.000
JZL HN1A N1 HN1 120.000 3.000
JZL C19 N9 C10 126.000 3.000
JZL C19 N9 C8 108.000 3.000
JZL C10 N9 C8 126.000 3.000
JZL N9 C10 H10 109.500 3.000
JZL N9 C10 H10A 109.500 3.000
JZL N9 C10 C11 109.500 3.000
JZL H10 C10 H10A 107.900 3.000
JZL H10 C10 C11 109.470 3.000
JZL H10A C10 C11 109.470 3.000
JZL C10 C11 H11 108.340 3.000
JZL C10 C11 C17 111.000 3.000
JZL C10 C11 C12 109.470 3.000
JZL H11 C11 C17 108.340 3.000
JZL H11 C11 C12 108.340 3.000
JZL C17 C11 C12 111.000 3.000
JZL C11 C17 H17 108.340 3.000
JZL C11 C17 O18 109.470 3.000
JZL C11 C17 C16 111.000 3.000
JZL H17 C17 O18 109.470 3.000
JZL H17 C17 C16 108.340 3.000
JZL O18 C17 C16 109.470 3.000
JZL C17 O18 HO18 109.470 3.000
JZL C17 C16 H16 109.470 3.000
JZL C17 C16 H16A 109.470 3.000
JZL C17 C16 C15 111.000 3.000
JZL H16 C16 H16A 107.900 3.000
JZL H16 C16 C15 109.470 3.000
JZL H16A C16 C15 109.470 3.000
JZL C16 C15 H15 109.470 3.000
JZL C16 C15 H15A 109.470 3.000
JZL C16 C15 C14 111.000 3.000
JZL H15 C15 H15A 107.900 3.000
JZL H15 C15 C14 109.470 3.000
JZL H15A C15 C14 109.470 3.000
JZL C15 C14 H14 109.470 3.000
JZL C15 C14 H14A 109.470 3.000
JZL C15 C14 C13 111.000 3.000
JZL H14 C14 H14A 107.900 3.000
JZL H14 C14 C13 109.470 3.000
JZL H14A C14 C13 109.470 3.000
JZL C14 C13 H13 109.470 3.000
JZL C14 C13 H13A 109.470 3.000
JZL C14 C13 C12 111.000 3.000
JZL H13 C13 H13A 107.900 3.000
JZL H13 C13 C12 109.470 3.000
JZL H13A C13 C12 109.470 3.000
JZL C13 C12 H12A 109.470 3.000
JZL C13 C12 H12 109.470 3.000
JZL C13 C12 C11 111.000 3.000
JZL H12A C12 H12 107.900 3.000
JZL H12A C12 C11 109.470 3.000
JZL H12 C12 C11 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
JZL CONST_1 CL28 C27 C26 C25 180.000 0.000 0
JZL CONST_2 C27 C26 C25 C24 0.000 0.000 0
JZL CONST_3 C26 C25 C24 C23 0.000 0.000 0
JZL CONST_4 C25 C24 C23 C22 0.000 0.000 0
JZL CONST_5 CL28 C27 C22 C21 0.000 0.000 0
JZL CONST_6 C27 C22 C23 C24 0.000 0.000 0
JZL var_1 C27 C22 C21 N20 -75.253 20.000 2
JZL var_2 C22 C21 N20 C19 179.969 20.000 3
JZL var_3 C21 N20 C19 N9 179.989 20.000 1
JZL CONST_7 N20 C19 N29 C30 180.000 0.000 0
JZL CONST_8 C19 N29 C30 C31 180.000 0.000 0
JZL CONST_9 N29 C30 C8 C6 180.000 0.000 0
JZL CONST_10 C30 C8 N9 C19 0.000 0.000 0
JZL CONST_11 C30 C8 C6 C5 0.000 0.000 0
JZL CONST_12 C8 C6 N7 HN7 168.720 0.000 0
JZL CONST_13 C8 C6 C5 C4 0.000 0.000 0
JZL CONST_14 N29 C30 C31 C4 180.000 0.000 0
JZL CONST_15 C30 C31 C4 C2 180.000 0.000 0
JZL CONST_16 C31 C4 C5 C6 0.000 0.000 0
JZL var_4 C31 C4 C2 N1 179.706 20.000 1
JZL CONST_17 C4 C2 N1 HN1 180.000 0.000 0
JZL CONST_18 N20 C19 N9 C10 0.000 0.000 0
JZL var_5 C19 N9 C10 C11 -84.169 20.000 1
JZL var_6 N9 C10 C11 C17 172.091 20.000 3
JZL var_7 C10 C11 C12 C13 145.098 20.000 3
JZL var_8 C10 C11 C17 C16 162.521 20.000 3
JZL var_9 C11 C17 O18 HO18 -179.999 20.000 1
JZL var_10 C11 C17 C16 C15 41.690 20.000 3
JZL var_11 C17 C16 C15 C14 -94.128 20.000 3
JZL var_12 C16 C15 C14 C13 79.940 20.000 3
JZL var_13 C15 C14 C13 C12 -61.913 20.000 3
JZL var_14 C14 C13 C12 C11 80.011 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
JZL chir_01 C11 C10 C12 C17 positiv
JZL chir_02 C17 C11 C16 O18 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
JZL plan-1 N1 0.020
JZL plan-1 C2 0.020
JZL plan-1 HN1 0.020
JZL plan-1 HN1A 0.020
JZL plan-2 C2 0.020
JZL plan-2 N1 0.020
JZL plan-2 O3 0.020
JZL plan-2 C4 0.020
JZL plan-2 HN1A 0.020
JZL plan-2 HN1 0.020
JZL plan-3 C4 0.020
JZL plan-3 C2 0.020
JZL plan-3 C5 0.020
JZL plan-3 C31 0.020
JZL plan-3 C6 0.020
JZL plan-3 H5 0.020
JZL plan-3 N7 0.020
JZL plan-3 C8 0.020
JZL plan-3 N9 0.020
JZL plan-3 C30 0.020
JZL plan-3 C19 0.020
JZL plan-3 N29 0.020
JZL plan-3 C10 0.020
JZL plan-3 N20 0.020
JZL plan-3 H31 0.020
JZL plan-3 HN7A 0.020
JZL plan-3 HN7 0.020
JZL plan-3 HN20 0.020
JZL plan-4 N7 0.020
JZL plan-4 C6 0.020
JZL plan-4 HN7 0.020
JZL plan-4 HN7A 0.020
JZL plan-5 N20 0.020
JZL plan-5 C19 0.020
JZL plan-5 C21 0.020
JZL plan-5 HN20 0.020
JZL plan-6 C22 0.020
JZL plan-6 C21 0.020
JZL plan-6 C23 0.020
JZL plan-6 C27 0.020
JZL plan-6 C24 0.020
JZL plan-6 C25 0.020
JZL plan-6 C26 0.020
JZL plan-6 H23 0.020
JZL plan-6 H24 0.020
JZL plan-6 H25 0.020
JZL plan-6 H26 0.020
JZL plan-6 CL28 0.020
# ------------------------------------------------------
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