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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
JZP JZP '(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophe' non-polymer 80 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZP
#
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
JZP O4 O O 0.000 0.000 0.000 0.000
JZP C20 C C 0.000 0.584 -0.902 0.561
JZP N4 N NH1 0.000 1.914 -0.819 0.769
JZP HN4 H H 0.000 2.400 -1.570 1.237
JZP C31 C CH1 0.000 2.652 0.363 0.316
JZP H31 H H 0.000 2.234 0.735 -0.630
JZP C35 C CH1 0.000 4.149 0.026 0.145
JZP H35 H H 0.000 4.598 0.633 -0.653
JZP C39 C CH2 0.000 4.734 0.409 1.521
JZP H39 H H 0.000 5.742 0.817 1.429
JZP H39A H H 0.000 4.749 -0.445 2.202
JZP C36 C CR6 0.000 3.804 1.473 2.064
JZP C37 C CR16 0.000 3.991 2.391 3.084
JZP H37 H H 0.000 4.928 2.412 3.627
JZP C38 C CR16 0.000 2.986 3.280 3.411
JZP H38 H H 0.000 3.135 3.997 4.209
JZP C34 C CR16 0.000 1.789 3.253 2.720
JZP H34 H H 0.000 1.000 3.949 2.975
JZP C33 C CR16 0.000 1.602 2.338 1.702
JZP H33 H H 0.000 0.664 2.318 1.160
JZP C32 C CR6 0.000 2.609 1.447 1.372
JZP O7 O OH1 0.000 4.329 -1.368 -0.114
JZP HO7 H H 0.000 5.271 -1.557 -0.217
JZP C17 C CH1 0.000 -0.176 -2.118 1.027
JZP H17 H H 0.000 0.171 -2.385 2.035
JZP C18 C CT 0.000 0.131 -3.292 0.070
JZP C29 C CH3 0.000 0.523 -2.782 -1.318
JZP H29B H H 0.000 1.448 -2.269 -1.258
JZP H29A H H 0.000 0.617 -3.601 -1.983
JZP H29 H H 0.000 -0.224 -2.121 -1.676
JZP C30 C CH3 0.000 1.217 -4.202 0.646
JZP H30B H H 0.000 2.136 -3.675 0.685
JZP H30A H H 0.000 0.944 -4.506 1.623
JZP H30 H H 0.000 1.328 -5.056 0.029
JZP S1 S S2 0.000 -1.497 -4.154 0.023
JZP C19 C CH2 0.000 -2.467 -2.602 0.229
JZP H19 H H 0.000 -3.424 -2.765 0.729
JZP H19A H H 0.000 -2.635 -2.081 -0.716
JZP N3 N N 0.000 -1.591 -1.787 1.093
JZP C16 C C 0.000 -2.069 -0.807 1.886
JZP O3 O O 0.000 -1.308 -0.164 2.578
JZP C14 C CH1 0.000 -3.545 -0.510 1.911
JZP H14 H H 0.000 -4.099 -1.429 2.150
JZP O5 O OH1 0.000 -3.816 0.480 2.906
JZP HO5 H H 0.000 -3.328 1.288 2.696
JZP C13 C CH1 0.000 -3.985 0.008 0.541
JZP H13 H H 0.000 -3.697 -0.715 -0.234
JZP C15 C CH2 0.000 -3.309 1.351 0.263
JZP H15 H H 0.000 -2.227 1.240 0.362
JZP H15A H H 0.000 -3.664 2.093 0.982
JZP C22 C CR6 0.000 -3.644 1.803 -1.135
JZP C23 C CR16 0.000 -4.762 2.583 -1.359
JZP H23 H H 0.000 -5.398 2.870 -0.530
JZP C24 C CR16 0.000 -5.071 2.999 -2.641
JZP H24 H H 0.000 -5.947 3.611 -2.816
JZP C27 C CR16 0.000 -2.830 1.443 -2.192
JZP H27 H H 0.000 -1.948 0.840 -2.015
JZP C26 C CR16 0.000 -3.140 1.854 -3.475
JZP H26 H H 0.000 -2.506 1.565 -4.304
JZP C25 C CR16 0.000 -4.260 2.633 -3.700
JZP H25 H H 0.000 -4.502 2.957 -4.704
JZP N2 N NH1 0.000 -5.440 0.183 0.530
JZP HN2 H H 0.000 -5.937 0.339 1.395
JZP C12 C C 0.000 -6.115 0.136 -0.637
JZP O8 O O 0.000 -5.518 -0.052 -1.676
JZP C21 C CH2 0.000 -7.611 0.315 -0.650
JZP H21 H H 0.000 -7.863 1.295 -0.238
JZP H21A H H 0.000 -8.076 -0.464 -0.042
JZP O2 O O2 0.000 -8.091 0.224 -1.992
JZP C45 C CR6 0.000 -9.429 0.366 -2.180
JZP C42 C CR6 0.000 -9.971 1.623 -2.408
JZP C41 C CR16 0.000 -11.333 1.764 -2.601
JZP H41 H H 0.000 -11.756 2.744 -2.780
JZP CL1 CL CL 0.000 -8.939 3.018 -2.453
JZP C46 C CR6 0.000 -10.258 -0.748 -2.145
JZP CL2 CL CL 0.000 -9.585 -2.323 -1.861
JZP C47 C CR16 0.000 -11.619 -0.601 -2.338
JZP H47 H H 0.000 -12.266 -1.470 -2.311
JZP C40 C CR16 0.000 -12.155 0.653 -2.565
JZP H40 H H 0.000 -13.222 0.765 -2.716
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
JZP O4 n/a C20 START
JZP C20 O4 C17 .
JZP N4 C20 C31 .
JZP HN4 N4 . .
JZP C31 N4 C35 .
JZP H31 C31 . .
JZP C35 C31 O7 .
JZP H35 C35 . .
JZP C39 C35 C36 .
JZP H39 C39 . .
JZP H39A C39 . .
JZP C36 C39 C32 .
JZP C37 C36 C38 .
JZP H37 C37 . .
JZP C38 C37 C34 .
JZP H38 C38 . .
JZP C34 C38 C33 .
JZP H34 C34 . .
JZP C33 C34 H33 .
JZP H33 C33 . .
JZP C32 C36 . .
JZP O7 C35 HO7 .
JZP HO7 O7 . .
JZP C17 C20 C18 .
JZP H17 C17 . .
JZP C18 C17 S1 .
JZP C29 C18 H29 .
JZP H29B C29 . .
JZP H29A C29 . .
JZP H29 C29 . .
JZP C30 C18 H30 .
JZP H30B C30 . .
JZP H30A C30 . .
JZP H30 C30 . .
JZP S1 C18 C19 .
JZP C19 S1 N3 .
JZP H19 C19 . .
JZP H19A C19 . .
JZP N3 C19 C16 .
JZP C16 N3 C14 .
JZP O3 C16 . .
JZP C14 C16 C13 .
JZP H14 C14 . .
JZP O5 C14 HO5 .
JZP HO5 O5 . .
JZP C13 C14 N2 .
JZP H13 C13 . .
JZP C15 C13 C22 .
JZP H15 C15 . .
JZP H15A C15 . .
JZP C22 C15 C27 .
JZP C23 C22 C24 .
JZP H23 C23 . .
JZP C24 C23 H24 .
JZP H24 C24 . .
JZP C27 C22 C26 .
JZP H27 C27 . .
JZP C26 C27 C25 .
JZP H26 C26 . .
JZP C25 C26 H25 .
JZP H25 C25 . .
JZP N2 C13 C12 .
JZP HN2 N2 . .
JZP C12 N2 C21 .
JZP O8 C12 . .
JZP C21 C12 O2 .
JZP H21 C21 . .
JZP H21A C21 . .
JZP O2 C21 C45 .
JZP C45 O2 C46 .
JZP C42 C45 CL1 .
JZP C41 C42 H41 .
JZP H41 C41 . .
JZP CL1 C42 . .
JZP C46 C45 C47 .
JZP CL2 C46 . .
JZP C47 C46 C40 .
JZP H47 C47 . .
JZP C40 C47 H40 .
JZP H40 C40 . END
JZP C40 C41 . ADD
JZP C25 C24 . ADD
JZP N3 C17 . ADD
JZP C31 C32 . ADD
JZP C32 C33 . 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
JZP S1 C18 single 1.762 0.020
JZP C19 S1 single 1.762 0.020
JZP CL1 C42 single 1.795 0.020
JZP C12 N2 single 1.330 0.020
JZP N2 C13 single 1.450 0.020
JZP O2 C21 single 1.426 0.020
JZP C45 O2 single 1.370 0.020
JZP CL2 C46 single 1.795 0.020
JZP C16 N3 single 1.330 0.020
JZP N3 C17 single 1.455 0.020
JZP N3 C19 single 1.455 0.020
JZP O3 C16 double 1.220 0.020
JZP N4 C20 single 1.330 0.020
JZP C31 N4 single 1.450 0.020
JZP C20 O4 double 1.220 0.020
JZP O5 C14 single 1.432 0.020
JZP O7 C35 single 1.432 0.020
JZP O8 C12 double 1.220 0.020
JZP C21 C12 single 1.510 0.020
JZP C13 C14 single 1.524 0.020
JZP C15 C13 single 1.524 0.020
JZP C14 C16 single 1.500 0.020
JZP C22 C15 single 1.511 0.020
JZP C18 C17 single 1.524 0.020
JZP C17 C20 single 1.500 0.020
JZP C29 C18 single 1.524 0.020
JZP C30 C18 single 1.524 0.020
JZP C23 C22 double 1.390 0.020
JZP C27 C22 single 1.390 0.020
JZP C24 C23 single 1.390 0.020
JZP C25 C24 double 1.390 0.020
JZP C25 C26 single 1.390 0.020
JZP C26 C27 double 1.390 0.020
JZP C31 C32 single 1.480 0.020
JZP C35 C31 single 1.524 0.020
JZP C32 C33 double 1.390 0.020
JZP C32 C36 single 1.487 0.020
JZP C33 C34 single 1.390 0.020
JZP C34 C38 double 1.390 0.020
JZP C39 C35 single 1.524 0.020
JZP C37 C36 double 1.390 0.020
JZP C36 C39 single 1.511 0.020
JZP C38 C37 single 1.390 0.020
JZP C40 C41 double 1.390 0.020
JZP C40 C47 single 1.390 0.020
JZP C41 C42 single 1.390 0.020
JZP C42 C45 double 1.487 0.020
JZP C46 C45 single 1.487 0.020
JZP C47 C46 double 1.390 0.020
JZP HN2 N2 single 1.010 0.020
JZP HN4 N4 single 1.010 0.020
JZP HO5 O5 single 0.967 0.020
JZP HO7 O7 single 0.967 0.020
JZP H13 C13 single 1.099 0.020
JZP H14 C14 single 1.099 0.020
JZP H15 C15 single 1.092 0.020
JZP H15A C15 single 1.092 0.020
JZP H17 C17 single 1.099 0.020
JZP H19 C19 single 1.092 0.020
JZP H19A C19 single 1.092 0.020
JZP H21 C21 single 1.092 0.020
JZP H21A C21 single 1.092 0.020
JZP H23 C23 single 1.083 0.020
JZP H24 C24 single 1.083 0.020
JZP H25 C25 single 1.083 0.020
JZP H26 C26 single 1.083 0.020
JZP H27 C27 single 1.083 0.020
JZP H29 C29 single 1.059 0.020
JZP H29A C29 single 1.059 0.020
JZP H29B C29 single 1.059 0.020
JZP H30 C30 single 1.059 0.020
JZP H30A C30 single 1.059 0.020
JZP H30B C30 single 1.059 0.020
JZP H31 C31 single 1.099 0.020
JZP H33 C33 single 1.083 0.020
JZP H34 C34 single 1.083 0.020
JZP H35 C35 single 1.099 0.020
JZP H37 C37 single 1.083 0.020
JZP H38 C38 single 1.083 0.020
JZP H39 C39 single 1.092 0.020
JZP H39A C39 single 1.092 0.020
JZP H40 C40 single 1.083 0.020
JZP H41 C41 single 1.083 0.020
JZP H47 C47 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
JZP O4 C20 N4 123.000 3.000
JZP O4 C20 C17 120.500 3.000
JZP N4 C20 C17 116.500 3.000
JZP C20 N4 HN4 120.000 3.000
JZP C20 N4 C31 121.500 3.000
JZP HN4 N4 C31 118.500 3.000
JZP N4 C31 H31 108.550 3.000
JZP N4 C31 C35 110.000 3.000
JZP N4 C31 C32 109.470 3.000
JZP H31 C31 C35 108.340 3.000
JZP H31 C31 C32 109.470 3.000
JZP C35 C31 C32 109.470 3.000
JZP C31 C35 H35 108.340 3.000
JZP C31 C35 C39 111.000 3.000
JZP C31 C35 O7 109.470 3.000
JZP H35 C35 C39 108.340 3.000
JZP H35 C35 O7 109.470 3.000
JZP C39 C35 O7 109.470 3.000
JZP C35 C39 H39 109.470 3.000
JZP C35 C39 H39A 109.470 3.000
JZP C35 C39 C36 109.470 3.000
JZP H39 C39 H39A 107.900 3.000
JZP H39 C39 C36 109.470 3.000
JZP H39A C39 C36 109.470 3.000
JZP C39 C36 C37 120.000 3.000
JZP C39 C36 C32 120.000 3.000
JZP C37 C36 C32 120.000 3.000
JZP C36 C37 H37 120.000 3.000
JZP C36 C37 C38 120.000 3.000
JZP H37 C37 C38 120.000 3.000
JZP C37 C38 H38 120.000 3.000
JZP C37 C38 C34 120.000 3.000
JZP H38 C38 C34 120.000 3.000
JZP C38 C34 H34 120.000 3.000
JZP C38 C34 C33 120.000 3.000
JZP H34 C34 C33 120.000 3.000
JZP C34 C33 H33 120.000 3.000
JZP C34 C33 C32 120.000 3.000
JZP H33 C33 C32 120.000 3.000
JZP C36 C32 C31 120.000 3.000
JZP C36 C32 C33 120.000 3.000
JZP C31 C32 C33 120.000 3.000
JZP C35 O7 HO7 109.470 3.000
JZP C20 C17 H17 108.810 3.000
JZP C20 C17 C18 109.470 3.000
JZP C20 C17 N3 111.600 3.000
JZP H17 C17 C18 108.340 3.000
JZP H17 C17 N3 109.470 3.000
JZP C18 C17 N3 109.500 3.000
JZP C17 C18 C29 111.000 3.000
JZP C17 C18 C30 111.000 3.000
JZP C17 C18 S1 109.500 3.000
JZP C29 C18 C30 111.000 3.000
JZP C29 C18 S1 109.500 3.000
JZP C30 C18 S1 109.500 3.000
JZP C18 C29 H29B 109.470 3.000
JZP C18 C29 H29A 109.470 3.000
JZP C18 C29 H29 109.470 3.000
JZP H29B C29 H29A 109.470 3.000
JZP H29B C29 H29 109.470 3.000
JZP H29A C29 H29 109.470 3.000
JZP C18 C30 H30B 109.470 3.000
JZP C18 C30 H30A 109.470 3.000
JZP C18 C30 H30 109.470 3.000
JZP H30B C30 H30A 109.470 3.000
JZP H30B C30 H30 109.470 3.000
JZP H30A C30 H30 109.470 3.000
JZP C18 S1 C19 93.934 3.000
JZP S1 C19 H19 109.500 3.000
JZP S1 C19 H19A 109.500 3.000
JZP S1 C19 N3 109.500 3.000
JZP H19 C19 H19A 107.900 3.000
JZP H19 C19 N3 109.470 3.000
JZP H19A C19 N3 109.470 3.000
JZP C19 N3 C16 127.000 3.000
JZP C19 N3 C17 112.000 3.000
JZP C16 N3 C17 121.000 3.000
JZP N3 C16 O3 123.000 3.000
JZP N3 C16 C14 116.500 3.000
JZP O3 C16 C14 120.500 3.000
JZP C16 C14 H14 108.810 3.000
JZP C16 C14 O5 109.470 3.000
JZP C16 C14 C13 109.470 3.000
JZP H14 C14 O5 109.470 3.000
JZP H14 C14 C13 108.340 3.000
JZP O5 C14 C13 109.470 3.000
JZP C14 O5 HO5 109.470 3.000
JZP C14 C13 H13 108.340 3.000
JZP C14 C13 C15 111.000 3.000
JZP C14 C13 N2 110.000 3.000
JZP H13 C13 C15 108.340 3.000
JZP H13 C13 N2 108.550 3.000
JZP C15 C13 N2 110.000 3.000
JZP C13 C15 H15 109.470 3.000
JZP C13 C15 H15A 109.470 3.000
JZP C13 C15 C22 109.470 3.000
JZP H15 C15 H15A 107.900 3.000
JZP H15 C15 C22 109.470 3.000
JZP H15A C15 C22 109.470 3.000
JZP C15 C22 C23 120.000 3.000
JZP C15 C22 C27 120.000 3.000
JZP C23 C22 C27 120.000 3.000
JZP C22 C23 H23 120.000 3.000
JZP C22 C23 C24 120.000 3.000
JZP H23 C23 C24 120.000 3.000
JZP C23 C24 H24 120.000 3.000
JZP C23 C24 C25 120.000 3.000
JZP H24 C24 C25 120.000 3.000
JZP C22 C27 H27 120.000 3.000
JZP C22 C27 C26 120.000 3.000
JZP H27 C27 C26 120.000 3.000
JZP C27 C26 H26 120.000 3.000
JZP C27 C26 C25 120.000 3.000
JZP H26 C26 C25 120.000 3.000
JZP C26 C25 H25 120.000 3.000
JZP C26 C25 C24 120.000 3.000
JZP H25 C25 C24 120.000 3.000
JZP C13 N2 HN2 118.500 3.000
JZP C13 N2 C12 121.500 3.000
JZP HN2 N2 C12 120.000 3.000
JZP N2 C12 O8 123.000 3.000
JZP N2 C12 C21 116.500 3.000
JZP O8 C12 C21 120.500 3.000
JZP C12 C21 H21 109.470 3.000
JZP C12 C21 H21A 109.470 3.000
JZP C12 C21 O2 109.470 3.000
JZP H21 C21 H21A 107.900 3.000
JZP H21 C21 O2 109.470 3.000
JZP H21A C21 O2 109.470 3.000
JZP C21 O2 C45 120.000 3.000
JZP O2 C45 C42 120.000 3.000
JZP O2 C45 C46 120.000 3.000
JZP C42 C45 C46 120.000 3.000
JZP C45 C42 C41 120.000 3.000
JZP C45 C42 CL1 120.000 3.000
JZP C41 C42 CL1 120.000 3.000
JZP C42 C41 H41 120.000 3.000
JZP C42 C41 C40 120.000 3.000
JZP H41 C41 C40 120.000 3.000
JZP C45 C46 CL2 120.000 3.000
JZP C45 C46 C47 120.000 3.000
JZP CL2 C46 C47 120.000 3.000
JZP C46 C47 H47 120.000 3.000
JZP C46 C47 C40 120.000 3.000
JZP H47 C47 C40 120.000 3.000
JZP C47 C40 H40 120.000 3.000
JZP C47 C40 C41 120.000 3.000
JZP H40 C40 C41 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
JZP CONST_1 O4 C20 N4 C31 0.000 0.000 0
JZP var_1 C20 N4 C31 C35 -157.795 20.000 3
JZP var_2 N4 C31 C32 C36 90.000 20.000 1
JZP var_3 N4 C31 C35 O7 30.000 20.000 3
JZP var_4 C31 C35 C39 C36 -30.000 20.000 3
JZP var_5 C35 C39 C36 C32 30.000 20.000 2
JZP CONST_2 C39 C36 C37 C38 180.000 0.000 0
JZP CONST_3 C36 C37 C38 C34 0.000 0.000 0
JZP CONST_4 C37 C38 C34 C33 0.000 0.000 0
JZP CONST_5 C38 C34 C33 C32 0.000 0.000 0
JZP CONST_6 C39 C36 C32 C31 0.000 0.000 0
JZP CONST_7 C36 C32 C33 C34 0.000 0.000 0
JZP var_6 C31 C35 O7 HO7 179.996 20.000 1
JZP var_7 O4 C20 C17 C18 105.074 20.000 3
JZP var_8 C20 C17 C18 S1 -150.000 20.000 1
JZP var_9 C17 C18 C29 H29 -53.436 20.000 1
JZP var_10 C17 C18 C30 H30 173.400 20.000 1
JZP var_11 C17 C18 S1 C19 30.000 20.000 1
JZP var_12 C18 S1 C19 N3 -30.000 20.000 1
JZP var_13 S1 C19 N3 C16 -150.000 20.000 1
JZP var_14 C19 N3 C17 C20 120.000 20.000 3
JZP CONST_8 C19 N3 C16 C14 0.000 0.000 0
JZP var_15 N3 C16 C14 C13 -64.944 20.000 3
JZP var_16 C16 C14 O5 HO5 59.988 20.000 1
JZP var_17 C16 C14 C13 N2 174.961 20.000 3
JZP var_18 C14 C13 C15 C22 174.986 20.000 3
JZP var_19 C13 C15 C22 C27 -90.291 20.000 2
JZP CONST_9 C15 C22 C23 C24 180.000 0.000 0
JZP CONST_10 C22 C23 C24 C25 0.000 0.000 0
JZP CONST_11 C15 C22 C27 C26 180.000 0.000 0
JZP CONST_12 C22 C27 C26 C25 0.000 0.000 0
JZP CONST_13 C27 C26 C25 C24 0.000 0.000 0
JZP CONST_14 C26 C25 C24 C23 0.000 0.000 0
JZP var_20 C14 C13 N2 C12 -155.036 20.000 3
JZP CONST_15 C13 N2 C12 C21 180.000 0.000 0
JZP var_21 N2 C12 C21 O2 -179.976 20.000 3
JZP var_22 C12 C21 O2 C45 179.998 20.000 1
JZP var_23 C21 O2 C45 C46 -90.023 20.000 1
JZP CONST_16 O2 C45 C42 CL1 0.000 0.000 0
JZP CONST_17 C45 C42 C41 C40 0.000 0.000 0
JZP CONST_18 O2 C45 C46 C47 180.000 0.000 0
JZP CONST_19 C45 C46 C47 C40 0.000 0.000 0
JZP CONST_20 C46 C47 C40 C41 0.000 0.000 0
JZP CONST_21 C47 C40 C41 C42 0.000 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
JZP chir_01 C14 C16 C13 O5 positiv
JZP chir_02 C13 N2 C14 C15 positiv
JZP chir_03 C17 C20 N3 C18 negativ
JZP chir_04 C18 C17 C29 C30 negativ
JZP chir_05 C31 N4 C32 C35 negativ
JZP chir_06 C35 O7 C31 C39 negativ
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
JZP plan-1 C12 0.020
JZP plan-1 O8 0.020
JZP plan-1 C21 0.020
JZP plan-1 N2 0.020
JZP plan-1 HN2 0.020
JZP plan-2 C40 0.020
JZP plan-2 C41 0.020
JZP plan-2 C47 0.020
JZP plan-2 H40 0.020
JZP plan-2 C42 0.020
JZP plan-2 C45 0.020
JZP plan-2 C46 0.020
JZP plan-2 H41 0.020
JZP plan-2 CL1 0.020
JZP plan-2 O2 0.020
JZP plan-2 CL2 0.020
JZP plan-2 H47 0.020
JZP plan-3 C16 0.020
JZP plan-3 O3 0.020
JZP plan-3 C14 0.020
JZP plan-3 N3 0.020
JZP plan-4 N2 0.020
JZP plan-4 C12 0.020
JZP plan-4 C13 0.020
JZP plan-4 HN2 0.020
JZP plan-5 C22 0.020
JZP plan-5 C15 0.020
JZP plan-5 C23 0.020
JZP plan-5 C27 0.020
JZP plan-5 C25 0.020
JZP plan-5 C24 0.020
JZP plan-5 C26 0.020
JZP plan-5 H25 0.020
JZP plan-5 H23 0.020
JZP plan-5 H27 0.020
JZP plan-5 H24 0.020
JZP plan-5 H26 0.020
JZP plan-6 C20 0.020
JZP plan-6 O4 0.020
JZP plan-6 C17 0.020
JZP plan-6 N4 0.020
JZP plan-6 HN4 0.020
JZP plan-7 N3 0.020
JZP plan-7 C16 0.020
JZP plan-7 C17 0.020
JZP plan-7 C19 0.020
JZP plan-8 N4 0.020
JZP plan-8 C20 0.020
JZP plan-8 C31 0.020
JZP plan-8 HN4 0.020
JZP plan-9 C32 0.020
JZP plan-9 C31 0.020
JZP plan-9 C33 0.020
JZP plan-9 C36 0.020
JZP plan-9 C34 0.020
JZP plan-9 C37 0.020
JZP plan-9 C38 0.020
JZP plan-9 H33 0.020
JZP plan-9 H34 0.020
JZP plan-9 C39 0.020
JZP plan-9 H37 0.020
JZP plan-9 H38 0.020
# ------------------------------------------------------
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