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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
PLX PLX '(9R,11S)-9-({[(1S)-1-HYDROXYHEXADECY' non-polymer 140 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLX
#
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
PLX O3 O OP -0.500 0.000 0.000 0.000
PLX P1 P P 0.000 -1.313 -0.308 -0.617
PLX O2 O OP -0.500 -1.101 -0.982 -1.920
PLX O1 O O2 0.000 -2.131 1.060 -0.847
PLX C2 C CH2 0.000 -1.696 2.087 -1.740
PLX H21 H H 0.000 -1.712 1.708 -2.764
PLX H22 H H 0.000 -0.679 2.388 -1.480
PLX C1 C CH2 0.000 -2.631 3.292 -1.627
PLX H11 H H 0.000 -2.549 3.722 -0.627
PLX H12 H H 0.000 -3.660 2.971 -1.800
PLX N1 N NT 1.000 -2.256 4.299 -2.627
PLX C1A C CH3 0.000 -0.835 4.638 -2.471
PLX H1A3 H H 0.000 -0.589 5.437 -3.121
PLX H1A2 H H 0.000 -0.650 4.929 -1.469
PLX H1A1 H H 0.000 -0.242 3.794 -2.709
PLX C1B C CH3 0.000 -3.072 5.505 -2.438
PLX H1B3 H H 0.000 -2.801 6.231 -3.160
PLX H1B2 H H 0.000 -4.095 5.260 -2.551
PLX H1B1 H H 0.000 -2.906 5.894 -1.467
PLX C1C C CH3 0.000 -2.484 3.759 -3.975
PLX H1C3 H H 0.000 -2.213 4.485 -4.697
PLX H1C2 H H 0.000 -1.896 2.889 -4.111
PLX H1C1 H H 0.000 -3.508 3.514 -4.088
PLX O4 O O2 0.000 -2.151 -1.276 0.360
PLX C3 C CH2 0.000 -1.734 -2.605 0.681
PLX H31 H H 0.000 -0.799 -2.567 1.244
PLX H32 H H 0.000 -1.580 -3.171 -0.240
PLX C4 C CH1 0.000 -2.813 -3.286 1.526
PLX H4 H H 0.000 -2.463 -4.282 1.833
PLX C5 C CH2 0.000 -3.097 -2.441 2.769
PLX H51 H H 0.000 -2.199 -2.394 3.389
PLX H52 H H 0.000 -3.909 -2.895 3.340
PLX O8 O O2 0.000 -3.472 -1.120 2.371
PLX C24 C CH1 0.000 -3.651 -0.213 3.461
PLX H24 H H 0.000 -2.745 -0.204 4.083
PLX C25 C CH2 0.000 -3.911 1.192 2.917
PLX H251 H H 0.000 -4.845 1.196 2.351
PLX H252 H H 0.000 -3.088 1.486 2.262
PLX C26 C CH2 0.000 -4.016 2.179 4.082
PLX H261 H H 0.000 -3.055 2.237 4.597
PLX H262 H H 0.000 -4.782 1.836 4.781
PLX C27 C CH2 0.000 -4.394 3.562 3.547
PLX H271 H H 0.000 -5.310 3.486 2.959
PLX H272 H H 0.000 -3.587 3.940 2.916
PLX C28 C CH2 0.000 -4.617 4.519 4.720
PLX H281 H H 0.000 -3.700 4.593 5.308
PLX H282 H H 0.000 -5.423 4.138 5.352
PLX C29 C CH2 0.000 -4.995 5.901 4.185
PLX H291 H H 0.000 -5.911 5.824 3.596
PLX H292 H H 0.000 -4.188 6.279 3.554
PLX C30 C CH2 0.000 -5.219 6.857 5.358
PLX H301 H H 0.000 -4.302 6.931 5.947
PLX H302 H H 0.000 -6.025 6.477 5.989
PLX C31 C CH2 0.000 -5.597 8.241 4.824
PLX H311 H H 0.000 -6.513 8.164 4.234
PLX H312 H H 0.000 -4.790 8.619 4.193
PLX C32 C CH2 0.000 -5.821 9.197 5.997
PLX H321 H H 0.000 -4.904 9.271 6.585
PLX H322 H H 0.000 -6.627 8.817 6.627
PLX C33 C CH2 0.000 -6.199 10.580 5.462
PLX H331 H H 0.000 -7.115 10.504 4.873
PLX H332 H H 0.000 -5.392 10.959 4.831
PLX C34 C CH2 0.000 -6.422 11.537 6.635
PLX H341 H H 0.000 -5.505 11.611 7.223
PLX H342 H H 0.000 -7.228 11.156 7.266
PLX C35 C CH2 0.000 -6.800 12.920 6.101
PLX H351 H H 0.000 -7.716 12.844 5.511
PLX H352 H H 0.000 -5.993 13.298 5.470
PLX C36 C CH2 0.000 -7.024 13.876 7.273
PLX H361 H H 0.000 -6.107 13.950 7.862
PLX H362 H H 0.000 -7.830 13.495 7.903
PLX C37 C CH2 0.000 -7.402 15.259 6.739
PLX H371 H H 0.000 -8.318 15.183 6.149
PLX H372 H H 0.000 -6.595 15.637 6.107
PLX C38 C CH2 0.000 -7.626 16.215 7.911
PLX H381 H H 0.000 -6.709 16.289 8.500
PLX H382 H H 0.000 -8.432 15.835 8.542
PLX C39 C CH3 0.000 -8.004 17.599 7.377
PLX H393 H H 0.000 -8.160 18.264 8.188
PLX H392 H H 0.000 -7.222 17.970 6.765
PLX H391 H H 0.000 -8.894 17.529 6.805
PLX O9 O OH1 0.000 -4.767 -0.633 4.250
PLX HO9 H H 0.000 -5.563 -0.640 3.703
PLX O6 O O2 0.000 -4.009 -3.418 0.756
PLX C6 C CH1 0.000 -4.093 -4.638 0.017
PLX H6 H H 0.000 -3.968 -5.489 0.700
PLX O7 O OH1 0.000 -3.063 -4.666 -0.974
PLX HO7 H H 0.000 -3.172 -3.917 -1.574
PLX C7 C CH2 0.000 -5.459 -4.727 -0.667
PLX H71 H H 0.000 -5.547 -3.931 -1.409
PLX H72 H H 0.000 -6.247 -4.615 0.081
PLX C8 C CH2 0.000 -5.596 -6.087 -1.356
PLX H81 H H 0.000 -5.507 -6.882 -0.612
PLX H82 H H 0.000 -4.807 -6.198 -2.102
PLX C9 C CH2 0.000 -6.962 -6.177 -2.039
PLX H91 H H 0.000 -7.050 -5.381 -2.781
PLX H92 H H 0.000 -7.751 -6.065 -1.291
PLX C10 C CH2 0.000 -7.100 -7.535 -2.727
PLX H101 H H 0.000 -7.010 -8.330 -1.984
PLX H102 H H 0.000 -6.310 -7.646 -3.474
PLX C11 C CH2 0.000 -8.466 -7.625 -3.410
PLX H111 H H 0.000 -8.555 -6.829 -4.153
PLX H112 H H 0.000 -9.255 -7.513 -2.663
PLX C12 C CH2 0.000 -8.604 -8.985 -4.099
PLX H121 H H 0.000 -8.515 -9.779 -3.356
PLX H122 H H 0.000 -7.814 -9.095 -4.846
PLX C13 C CH2 0.000 -9.970 -9.074 -4.783
PLX H131 H H 0.000 -10.058 -8.278 -5.525
PLX H132 H H 0.000 -10.758 -8.962 -4.035
PLX C14 C CH2 0.000 -10.107 -10.433 -5.471
PLX H141 H H 0.000 -10.018 -11.228 -4.728
PLX H142 H H 0.000 -9.318 -10.544 -6.217
PLX C15 C CH2 0.000 -11.473 -10.523 -6.154
PLX H151 H H 0.000 -11.561 -9.727 -6.896
PLX H152 H H 0.000 -12.261 -10.410 -5.407
PLX C16 C CH2 0.000 -11.612 -11.882 -6.843
PLX H161 H H 0.000 -11.522 -12.677 -6.100
PLX H162 H H 0.000 -10.822 -11.993 -7.589
PLX C17 C CH2 0.000 -12.978 -11.972 -7.526
PLX H171 H H 0.000 -13.066 -11.176 -8.269
PLX H172 H H 0.000 -13.766 -11.860 -6.779
PLX C18 C CH2 0.000 -13.115 -13.331 -8.215
PLX H181 H H 0.000 -13.026 -14.126 -7.472
PLX H182 H H 0.000 -12.326 -13.442 -8.962
PLX C19 C CH2 0.000 -14.481 -13.420 -8.898
PLX H191 H H 0.000 -14.569 -12.624 -9.640
PLX H192 H H 0.000 -15.269 -13.308 -8.151
PLX C20 C CH2 0.000 -14.618 -14.780 -9.587
PLX H201 H H 0.000 -14.529 -15.575 -8.844
PLX H202 H H 0.000 -13.829 -14.891 -10.333
PLX C21 C CH2 0.000 -15.984 -14.870 -10.270
PLX H211 H H 0.000 -16.072 -14.074 -11.012
PLX H212 H H 0.000 -16.772 -14.757 -9.523
PLX C22 C CH2 0.000 -16.122 -16.228 -10.959
PLX H221 H H 0.000 -16.033 -17.023 -10.215
PLX H222 H H 0.000 -15.333 -16.339 -11.705
PLX C23 C CH3 0.000 -17.488 -16.318 -11.642
PLX H233 H H 0.000 -17.577 -15.547 -12.365
PLX H232 H H 0.000 -17.587 -17.259 -12.120
PLX H231 H H 0.000 -18.257 -16.210 -10.919
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
PLX O3 n/a P1 START
PLX P1 O3 O4 .
PLX O2 P1 . .
PLX O1 P1 C2 .
PLX C2 O1 C1 .
PLX H21 C2 . .
PLX H22 C2 . .
PLX C1 C2 N1 .
PLX H11 C1 . .
PLX H12 C1 . .
PLX N1 C1 C1C .
PLX C1A N1 H1A1 .
PLX H1A3 C1A . .
PLX H1A2 C1A . .
PLX H1A1 C1A . .
PLX C1B N1 H1B1 .
PLX H1B3 C1B . .
PLX H1B2 C1B . .
PLX H1B1 C1B . .
PLX C1C N1 H1C1 .
PLX H1C3 C1C . .
PLX H1C2 C1C . .
PLX H1C1 C1C . .
PLX O4 P1 C3 .
PLX C3 O4 C4 .
PLX H31 C3 . .
PLX H32 C3 . .
PLX C4 C3 O6 .
PLX H4 C4 . .
PLX C5 C4 O8 .
PLX H51 C5 . .
PLX H52 C5 . .
PLX O8 C5 C24 .
PLX C24 O8 O9 .
PLX H24 C24 . .
PLX C25 C24 C26 .
PLX H251 C25 . .
PLX H252 C25 . .
PLX C26 C25 C27 .
PLX H261 C26 . .
PLX H262 C26 . .
PLX C27 C26 C28 .
PLX H271 C27 . .
PLX H272 C27 . .
PLX C28 C27 C29 .
PLX H281 C28 . .
PLX H282 C28 . .
PLX C29 C28 C30 .
PLX H291 C29 . .
PLX H292 C29 . .
PLX C30 C29 C31 .
PLX H301 C30 . .
PLX H302 C30 . .
PLX C31 C30 C32 .
PLX H311 C31 . .
PLX H312 C31 . .
PLX C32 C31 C33 .
PLX H321 C32 . .
PLX H322 C32 . .
PLX C33 C32 C34 .
PLX H331 C33 . .
PLX H332 C33 . .
PLX C34 C33 C35 .
PLX H341 C34 . .
PLX H342 C34 . .
PLX C35 C34 C36 .
PLX H351 C35 . .
PLX H352 C35 . .
PLX C36 C35 C37 .
PLX H361 C36 . .
PLX H362 C36 . .
PLX C37 C36 C38 .
PLX H371 C37 . .
PLX H372 C37 . .
PLX C38 C37 C39 .
PLX H381 C38 . .
PLX H382 C38 . .
PLX C39 C38 H391 .
PLX H393 C39 . .
PLX H392 C39 . .
PLX H391 C39 . .
PLX O9 C24 HO9 .
PLX HO9 O9 . .
PLX O6 C4 C6 .
PLX C6 O6 C7 .
PLX H6 C6 . .
PLX O7 C6 HO7 .
PLX HO7 O7 . .
PLX C7 C6 C8 .
PLX H71 C7 . .
PLX H72 C7 . .
PLX C8 C7 C9 .
PLX H81 C8 . .
PLX H82 C8 . .
PLX C9 C8 C10 .
PLX H91 C9 . .
PLX H92 C9 . .
PLX C10 C9 C11 .
PLX H101 C10 . .
PLX H102 C10 . .
PLX C11 C10 C12 .
PLX H111 C11 . .
PLX H112 C11 . .
PLX C12 C11 C13 .
PLX H121 C12 . .
PLX H122 C12 . .
PLX C13 C12 C14 .
PLX H131 C13 . .
PLX H132 C13 . .
PLX C14 C13 C15 .
PLX H141 C14 . .
PLX H142 C14 . .
PLX C15 C14 C16 .
PLX H151 C15 . .
PLX H152 C15 . .
PLX C16 C15 C17 .
PLX H161 C16 . .
PLX H162 C16 . .
PLX C17 C16 C18 .
PLX H171 C17 . .
PLX H172 C17 . .
PLX C18 C17 C19 .
PLX H181 C18 . .
PLX H182 C18 . .
PLX C19 C18 C20 .
PLX H191 C19 . .
PLX H192 C19 . .
PLX C20 C19 C21 .
PLX H201 C20 . .
PLX H202 C20 . .
PLX C21 C20 C22 .
PLX H211 C21 . .
PLX H212 C21 . .
PLX C22 C21 C23 .
PLX H221 C22 . .
PLX H222 C22 . .
PLX C23 C22 H231 .
PLX H233 C23 . .
PLX H232 C23 . .
PLX H231 C23 . END
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
PLX C23 C22 single 1.513 0.020
PLX H231 C23 single 1.059 0.020
PLX H232 C23 single 1.059 0.020
PLX H233 C23 single 1.059 0.020
PLX C22 C21 single 1.524 0.020
PLX H221 C22 single 1.092 0.020
PLX H222 C22 single 1.092 0.020
PLX C21 C20 single 1.524 0.020
PLX H211 C21 single 1.092 0.020
PLX H212 C21 single 1.092 0.020
PLX C20 C19 single 1.524 0.020
PLX H201 C20 single 1.092 0.020
PLX H202 C20 single 1.092 0.020
PLX C19 C18 single 1.524 0.020
PLX H191 C19 single 1.092 0.020
PLX H192 C19 single 1.092 0.020
PLX C18 C17 single 1.524 0.020
PLX H181 C18 single 1.092 0.020
PLX H182 C18 single 1.092 0.020
PLX C17 C16 single 1.524 0.020
PLX H171 C17 single 1.092 0.020
PLX H172 C17 single 1.092 0.020
PLX C16 C15 single 1.524 0.020
PLX H161 C16 single 1.092 0.020
PLX H162 C16 single 1.092 0.020
PLX C15 C14 single 1.524 0.020
PLX H151 C15 single 1.092 0.020
PLX H152 C15 single 1.092 0.020
PLX C14 C13 single 1.524 0.020
PLX H141 C14 single 1.092 0.020
PLX H142 C14 single 1.092 0.020
PLX C13 C12 single 1.524 0.020
PLX H131 C13 single 1.092 0.020
PLX H132 C13 single 1.092 0.020
PLX C12 C11 single 1.524 0.020
PLX H121 C12 single 1.092 0.020
PLX H122 C12 single 1.092 0.020
PLX C11 C10 single 1.524 0.020
PLX H111 C11 single 1.092 0.020
PLX H112 C11 single 1.092 0.020
PLX C10 C9 single 1.524 0.020
PLX H101 C10 single 1.092 0.020
PLX H102 C10 single 1.092 0.020
PLX C9 C8 single 1.524 0.020
PLX H91 C9 single 1.092 0.020
PLX H92 C9 single 1.092 0.020
PLX C8 C7 single 1.524 0.020
PLX H81 C8 single 1.092 0.020
PLX H82 C8 single 1.092 0.020
PLX C7 C6 single 1.524 0.020
PLX H71 C7 single 1.092 0.020
PLX H72 C7 single 1.092 0.020
PLX O7 C6 single 1.432 0.020
PLX C6 O6 single 1.426 0.020
PLX H6 C6 single 1.099 0.020
PLX HO7 O7 single 0.967 0.020
PLX O6 C4 single 1.426 0.020
PLX C4 C3 single 1.524 0.020
PLX C5 C4 single 1.524 0.020
PLX H4 C4 single 1.099 0.020
PLX C3 O4 single 1.426 0.020
PLX H31 C3 single 1.092 0.020
PLX H32 C3 single 1.092 0.020
PLX O4 P1 single 1.610 0.020
PLX O1 P1 single 1.610 0.020
PLX O2 P1 deloc 1.510 0.020
PLX P1 O3 deloc 1.510 0.020
PLX C2 O1 single 1.426 0.020
PLX C1 C2 single 1.524 0.020
PLX H21 C2 single 1.092 0.020
PLX H22 C2 single 1.092 0.020
PLX N1 C1 single 1.469 0.020
PLX H11 C1 single 1.092 0.020
PLX H12 C1 single 1.092 0.020
PLX C1C N1 single 1.469 0.020
PLX C1B N1 single 1.469 0.020
PLX C1A N1 single 1.469 0.020
PLX H1C1 C1C single 1.059 0.020
PLX H1C2 C1C single 1.059 0.020
PLX H1C3 C1C single 1.059 0.020
PLX H1B1 C1B single 1.059 0.020
PLX H1B2 C1B single 1.059 0.020
PLX H1B3 C1B single 1.059 0.020
PLX H1A1 C1A single 1.059 0.020
PLX H1A2 C1A single 1.059 0.020
PLX H1A3 C1A single 1.059 0.020
PLX O8 C5 single 1.426 0.020
PLX H51 C5 single 1.092 0.020
PLX H52 C5 single 1.092 0.020
PLX C24 O8 single 1.426 0.020
PLX O9 C24 single 1.432 0.020
PLX C25 C24 single 1.524 0.020
PLX H24 C24 single 1.099 0.020
PLX HO9 O9 single 0.967 0.020
PLX C26 C25 single 1.524 0.020
PLX H251 C25 single 1.092 0.020
PLX H252 C25 single 1.092 0.020
PLX C27 C26 single 1.524 0.020
PLX H261 C26 single 1.092 0.020
PLX H262 C26 single 1.092 0.020
PLX C28 C27 single 1.524 0.020
PLX H271 C27 single 1.092 0.020
PLX H272 C27 single 1.092 0.020
PLX C29 C28 single 1.524 0.020
PLX H281 C28 single 1.092 0.020
PLX H282 C28 single 1.092 0.020
PLX C30 C29 single 1.524 0.020
PLX H291 C29 single 1.092 0.020
PLX H292 C29 single 1.092 0.020
PLX C31 C30 single 1.524 0.020
PLX H301 C30 single 1.092 0.020
PLX H302 C30 single 1.092 0.020
PLX C32 C31 single 1.524 0.020
PLX H311 C31 single 1.092 0.020
PLX H312 C31 single 1.092 0.020
PLX C33 C32 single 1.524 0.020
PLX H321 C32 single 1.092 0.020
PLX H322 C32 single 1.092 0.020
PLX C34 C33 single 1.524 0.020
PLX H331 C33 single 1.092 0.020
PLX H332 C33 single 1.092 0.020
PLX C35 C34 single 1.524 0.020
PLX H341 C34 single 1.092 0.020
PLX H342 C34 single 1.092 0.020
PLX C36 C35 single 1.524 0.020
PLX H351 C35 single 1.092 0.020
PLX H352 C35 single 1.092 0.020
PLX C37 C36 single 1.524 0.020
PLX H361 C36 single 1.092 0.020
PLX H362 C36 single 1.092 0.020
PLX C38 C37 single 1.524 0.020
PLX H371 C37 single 1.092 0.020
PLX H372 C37 single 1.092 0.020
PLX C39 C38 single 1.513 0.020
PLX H381 C38 single 1.092 0.020
PLX H382 C38 single 1.092 0.020
PLX H391 C39 single 1.059 0.020
PLX H392 C39 single 1.059 0.020
PLX H393 C39 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
PLX O3 P1 O2 119.900 3.000
PLX O3 P1 O1 108.200 3.000
PLX O3 P1 O4 108.200 3.000
PLX O2 P1 O1 108.200 3.000
PLX O2 P1 O4 108.200 3.000
PLX O1 P1 O4 102.600 3.000
PLX P1 O1 C2 120.500 3.000
PLX O1 C2 H21 109.470 3.000
PLX O1 C2 H22 109.470 3.000
PLX O1 C2 C1 109.470 3.000
PLX H21 C2 H22 107.900 3.000
PLX H21 C2 C1 109.470 3.000
PLX H22 C2 C1 109.470 3.000
PLX C2 C1 H11 109.470 3.000
PLX C2 C1 H12 109.470 3.000
PLX C2 C1 N1 109.470 3.000
PLX H11 C1 H12 107.900 3.000
PLX H11 C1 N1 109.470 3.000
PLX H12 C1 N1 109.470 3.000
PLX C1 N1 C1A 109.470 3.000
PLX C1 N1 C1B 109.470 3.000
PLX C1 N1 C1C 109.470 3.000
PLX C1A N1 C1B 109.470 3.000
PLX C1A N1 C1C 109.470 3.000
PLX C1B N1 C1C 109.470 3.000
PLX N1 C1A H1A3 109.470 3.000
PLX N1 C1A H1A2 109.470 3.000
PLX N1 C1A H1A1 109.470 3.000
PLX H1A3 C1A H1A2 109.470 3.000
PLX H1A3 C1A H1A1 109.470 3.000
PLX H1A2 C1A H1A1 109.470 3.000
PLX N1 C1B H1B3 109.470 3.000
PLX N1 C1B H1B2 109.470 3.000
PLX N1 C1B H1B1 109.470 3.000
PLX H1B3 C1B H1B2 109.470 3.000
PLX H1B3 C1B H1B1 109.470 3.000
PLX H1B2 C1B H1B1 109.470 3.000
PLX N1 C1C H1C3 109.470 3.000
PLX N1 C1C H1C2 109.470 3.000
PLX N1 C1C H1C1 109.470 3.000
PLX H1C3 C1C H1C2 109.470 3.000
PLX H1C3 C1C H1C1 109.470 3.000
PLX H1C2 C1C H1C1 109.470 3.000
PLX P1 O4 C3 120.500 3.000
PLX O4 C3 H31 109.470 3.000
PLX O4 C3 H32 109.470 3.000
PLX O4 C3 C4 109.470 3.000
PLX H31 C3 H32 107.900 3.000
PLX H31 C3 C4 109.470 3.000
PLX H32 C3 C4 109.470 3.000
PLX C3 C4 H4 108.340 3.000
PLX C3 C4 C5 109.470 3.000
PLX C3 C4 O6 109.470 3.000
PLX H4 C4 C5 108.340 3.000
PLX H4 C4 O6 109.470 3.000
PLX C5 C4 O6 109.470 3.000
PLX C4 C5 H51 109.470 3.000
PLX C4 C5 H52 109.470 3.000
PLX C4 C5 O8 109.470 3.000
PLX H51 C5 H52 107.900 3.000
PLX H51 C5 O8 109.470 3.000
PLX H52 C5 O8 109.470 3.000
PLX C5 O8 C24 111.800 3.000
PLX O8 C24 H24 109.470 3.000
PLX O8 C24 C25 109.470 3.000
PLX O8 C24 O9 109.470 3.000
PLX H24 C24 C25 108.340 3.000
PLX H24 C24 O9 109.470 3.000
PLX C25 C24 O9 109.470 3.000
PLX C24 C25 H251 109.470 3.000
PLX C24 C25 H252 109.470 3.000
PLX C24 C25 C26 111.000 3.000
PLX H251 C25 H252 107.900 3.000
PLX H251 C25 C26 109.470 3.000
PLX H252 C25 C26 109.470 3.000
PLX C25 C26 H261 109.470 3.000
PLX C25 C26 H262 109.470 3.000
PLX C25 C26 C27 111.000 3.000
PLX H261 C26 H262 107.900 3.000
PLX H261 C26 C27 109.470 3.000
PLX H262 C26 C27 109.470 3.000
PLX C26 C27 H271 109.470 3.000
PLX C26 C27 H272 109.470 3.000
PLX C26 C27 C28 111.000 3.000
PLX H271 C27 H272 107.900 3.000
PLX H271 C27 C28 109.470 3.000
PLX H272 C27 C28 109.470 3.000
PLX C27 C28 H281 109.470 3.000
PLX C27 C28 H282 109.470 3.000
PLX C27 C28 C29 111.000 3.000
PLX H281 C28 H282 107.900 3.000
PLX H281 C28 C29 109.470 3.000
PLX H282 C28 C29 109.470 3.000
PLX C28 C29 H291 109.470 3.000
PLX C28 C29 H292 109.470 3.000
PLX C28 C29 C30 111.000 3.000
PLX H291 C29 H292 107.900 3.000
PLX H291 C29 C30 109.470 3.000
PLX H292 C29 C30 109.470 3.000
PLX C29 C30 H301 109.470 3.000
PLX C29 C30 H302 109.470 3.000
PLX C29 C30 C31 111.000 3.000
PLX H301 C30 H302 107.900 3.000
PLX H301 C30 C31 109.470 3.000
PLX H302 C30 C31 109.470 3.000
PLX C30 C31 H311 109.470 3.000
PLX C30 C31 H312 109.470 3.000
PLX C30 C31 C32 111.000 3.000
PLX H311 C31 H312 107.900 3.000
PLX H311 C31 C32 109.470 3.000
PLX H312 C31 C32 109.470 3.000
PLX C31 C32 H321 109.470 3.000
PLX C31 C32 H322 109.470 3.000
PLX C31 C32 C33 111.000 3.000
PLX H321 C32 H322 107.900 3.000
PLX H321 C32 C33 109.470 3.000
PLX H322 C32 C33 109.470 3.000
PLX C32 C33 H331 109.470 3.000
PLX C32 C33 H332 109.470 3.000
PLX C32 C33 C34 111.000 3.000
PLX H331 C33 H332 107.900 3.000
PLX H331 C33 C34 109.470 3.000
PLX H332 C33 C34 109.470 3.000
PLX C33 C34 H341 109.470 3.000
PLX C33 C34 H342 109.470 3.000
PLX C33 C34 C35 111.000 3.000
PLX H341 C34 H342 107.900 3.000
PLX H341 C34 C35 109.470 3.000
PLX H342 C34 C35 109.470 3.000
PLX C34 C35 H351 109.470 3.000
PLX C34 C35 H352 109.470 3.000
PLX C34 C35 C36 111.000 3.000
PLX H351 C35 H352 107.900 3.000
PLX H351 C35 C36 109.470 3.000
PLX H352 C35 C36 109.470 3.000
PLX C35 C36 H361 109.470 3.000
PLX C35 C36 H362 109.470 3.000
PLX C35 C36 C37 111.000 3.000
PLX H361 C36 H362 107.900 3.000
PLX H361 C36 C37 109.470 3.000
PLX H362 C36 C37 109.470 3.000
PLX C36 C37 H371 109.470 3.000
PLX C36 C37 H372 109.470 3.000
PLX C36 C37 C38 111.000 3.000
PLX H371 C37 H372 107.900 3.000
PLX H371 C37 C38 109.470 3.000
PLX H372 C37 C38 109.470 3.000
PLX C37 C38 H381 109.470 3.000
PLX C37 C38 H382 109.470 3.000
PLX C37 C38 C39 111.000 3.000
PLX H381 C38 H382 107.900 3.000
PLX H381 C38 C39 109.470 3.000
PLX H382 C38 C39 109.470 3.000
PLX C38 C39 H393 109.470 3.000
PLX C38 C39 H392 109.470 3.000
PLX C38 C39 H391 109.470 3.000
PLX H393 C39 H392 109.470 3.000
PLX H393 C39 H391 109.470 3.000
PLX H392 C39 H391 109.470 3.000
PLX C24 O9 HO9 109.470 3.000
PLX C4 O6 C6 111.800 3.000
PLX O6 C6 H6 109.470 3.000
PLX O6 C6 O7 109.470 3.000
PLX O6 C6 C7 109.470 3.000
PLX H6 C6 O7 109.470 3.000
PLX H6 C6 C7 108.340 3.000
PLX O7 C6 C7 109.470 3.000
PLX C6 O7 HO7 109.470 3.000
PLX C6 C7 H71 109.470 3.000
PLX C6 C7 H72 109.470 3.000
PLX C6 C7 C8 111.000 3.000
PLX H71 C7 H72 107.900 3.000
PLX H71 C7 C8 109.470 3.000
PLX H72 C7 C8 109.470 3.000
PLX C7 C8 H81 109.470 3.000
PLX C7 C8 H82 109.470 3.000
PLX C7 C8 C9 111.000 3.000
PLX H81 C8 H82 107.900 3.000
PLX H81 C8 C9 109.470 3.000
PLX H82 C8 C9 109.470 3.000
PLX C8 C9 H91 109.470 3.000
PLX C8 C9 H92 109.470 3.000
PLX C8 C9 C10 111.000 3.000
PLX H91 C9 H92 107.900 3.000
PLX H91 C9 C10 109.470 3.000
PLX H92 C9 C10 109.470 3.000
PLX C9 C10 H101 109.470 3.000
PLX C9 C10 H102 109.470 3.000
PLX C9 C10 C11 111.000 3.000
PLX H101 C10 H102 107.900 3.000
PLX H101 C10 C11 109.470 3.000
PLX H102 C10 C11 109.470 3.000
PLX C10 C11 H111 109.470 3.000
PLX C10 C11 H112 109.470 3.000
PLX C10 C11 C12 111.000 3.000
PLX H111 C11 H112 107.900 3.000
PLX H111 C11 C12 109.470 3.000
PLX H112 C11 C12 109.470 3.000
PLX C11 C12 H121 109.470 3.000
PLX C11 C12 H122 109.470 3.000
PLX C11 C12 C13 111.000 3.000
PLX H121 C12 H122 107.900 3.000
PLX H121 C12 C13 109.470 3.000
PLX H122 C12 C13 109.470 3.000
PLX C12 C13 H131 109.470 3.000
PLX C12 C13 H132 109.470 3.000
PLX C12 C13 C14 111.000 3.000
PLX H131 C13 H132 107.900 3.000
PLX H131 C13 C14 109.470 3.000
PLX H132 C13 C14 109.470 3.000
PLX C13 C14 H141 109.470 3.000
PLX C13 C14 H142 109.470 3.000
PLX C13 C14 C15 111.000 3.000
PLX H141 C14 H142 107.900 3.000
PLX H141 C14 C15 109.470 3.000
PLX H142 C14 C15 109.470 3.000
PLX C14 C15 H151 109.470 3.000
PLX C14 C15 H152 109.470 3.000
PLX C14 C15 C16 111.000 3.000
PLX H151 C15 H152 107.900 3.000
PLX H151 C15 C16 109.470 3.000
PLX H152 C15 C16 109.470 3.000
PLX C15 C16 H161 109.470 3.000
PLX C15 C16 H162 109.470 3.000
PLX C15 C16 C17 111.000 3.000
PLX H161 C16 H162 107.900 3.000
PLX H161 C16 C17 109.470 3.000
PLX H162 C16 C17 109.470 3.000
PLX C16 C17 H171 109.470 3.000
PLX C16 C17 H172 109.470 3.000
PLX C16 C17 C18 111.000 3.000
PLX H171 C17 H172 107.900 3.000
PLX H171 C17 C18 109.470 3.000
PLX H172 C17 C18 109.470 3.000
PLX C17 C18 H181 109.470 3.000
PLX C17 C18 H182 109.470 3.000
PLX C17 C18 C19 111.000 3.000
PLX H181 C18 H182 107.900 3.000
PLX H181 C18 C19 109.470 3.000
PLX H182 C18 C19 109.470 3.000
PLX C18 C19 H191 109.470 3.000
PLX C18 C19 H192 109.470 3.000
PLX C18 C19 C20 111.000 3.000
PLX H191 C19 H192 107.900 3.000
PLX H191 C19 C20 109.470 3.000
PLX H192 C19 C20 109.470 3.000
PLX C19 C20 H201 109.470 3.000
PLX C19 C20 H202 109.470 3.000
PLX C19 C20 C21 111.000 3.000
PLX H201 C20 H202 107.900 3.000
PLX H201 C20 C21 109.470 3.000
PLX H202 C20 C21 109.470 3.000
PLX C20 C21 H211 109.470 3.000
PLX C20 C21 H212 109.470 3.000
PLX C20 C21 C22 111.000 3.000
PLX H211 C21 H212 107.900 3.000
PLX H211 C21 C22 109.470 3.000
PLX H212 C21 C22 109.470 3.000
PLX C21 C22 H221 109.470 3.000
PLX C21 C22 H222 109.470 3.000
PLX C21 C22 C23 111.000 3.000
PLX H221 C22 H222 107.900 3.000
PLX H221 C22 C23 109.470 3.000
PLX H222 C22 C23 109.470 3.000
PLX C22 C23 H233 109.470 3.000
PLX C22 C23 H232 109.470 3.000
PLX C22 C23 H231 109.470 3.000
PLX H233 C23 H232 109.470 3.000
PLX H233 C23 H231 109.470 3.000
PLX H232 C23 H231 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
PLX var_1 O3 P1 O1 C2 64.520 20.000 1
PLX var_2 P1 O1 C2 C1 -175.003 20.000 1
PLX var_3 O1 C2 C1 N1 -175.079 20.000 3
PLX var_4 C2 C1 N1 C1C 65.157 20.000 1
PLX var_5 C1 N1 C1A H1A1 66.022 20.000 1
PLX var_6 C1 N1 C1B H1B1 60.025 20.000 1
PLX var_7 C1 N1 C1C H1C1 60.034 20.000 1
PLX var_8 O3 P1 O4 C3 -64.542 20.000 1
PLX var_9 P1 O4 C3 C4 -174.998 20.000 1
PLX var_10 O4 C3 C4 O6 63.983 20.000 3
PLX var_11 C3 C4 C5 O8 56.488 20.000 3
PLX var_12 C4 C5 O8 C24 -175.026 20.000 1
PLX var_13 C5 O8 C24 O9 -65.648 20.000 1
PLX var_14 O8 C24 C25 C26 -176.483 20.000 3
PLX var_15 C24 C25 C26 C27 -175.210 20.000 3
PLX var_16 C25 C26 C27 C28 175.138 20.000 3
PLX var_17 C26 C27 C28 C29 -179.981 20.000 3
PLX var_18 C27 C28 C29 C30 179.967 20.000 3
PLX var_19 C28 C29 C30 C31 179.981 20.000 3
PLX var_20 C29 C30 C31 C32 180.000 20.000 3
PLX var_21 C30 C31 C32 C33 180.000 20.000 3
PLX var_22 C31 C32 C33 C34 -179.967 20.000 3
PLX var_23 C32 C33 C34 C35 180.000 20.000 3
PLX var_24 C33 C34 C35 C36 179.948 20.000 3
PLX var_25 C34 C35 C36 C37 180.000 20.000 3
PLX var_26 C35 C36 C37 C38 -179.981 20.000 3
PLX var_27 C36 C37 C38 C39 180.000 20.000 3
PLX var_28 C37 C38 C39 H391 59.989 20.000 3
PLX var_29 O8 C24 O9 HO9 -60.021 20.000 1
PLX var_30 C3 C4 O6 C6 89.975 20.000 1
PLX var_31 C4 O6 C6 C7 174.990 20.000 1
PLX var_32 O6 C6 O7 HO7 -59.982 20.000 1
PLX var_33 O6 C6 C7 C8 -175.015 20.000 3
PLX var_34 C6 C7 C8 C9 180.000 20.000 3
PLX var_35 C7 C8 C9 C10 179.999 20.000 3
PLX var_36 C8 C9 C10 C11 179.990 20.000 3
PLX var_37 C9 C10 C11 C12 -179.999 20.000 3
PLX var_38 C10 C11 C12 C13 -179.990 20.000 3
PLX var_39 C11 C12 C13 C14 179.999 20.000 3
PLX var_40 C12 C13 C14 C15 180.000 20.000 3
PLX var_41 C13 C14 C15 C16 -179.988 20.000 3
PLX var_42 C14 C15 C16 C17 180.000 20.000 3
PLX var_43 C15 C16 C17 C18 179.990 20.000 3
PLX var_44 C16 C17 C18 C19 -179.999 20.000 3
PLX var_45 C17 C18 C19 C20 180.000 20.000 3
PLX var_46 C18 C19 C20 C21 179.999 20.000 3
PLX var_47 C19 C20 C21 C22 -179.991 20.000 3
PLX var_48 C20 C21 C22 C23 180.000 20.000 3
PLX var_49 C21 C22 C23 H231 -59.983 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
PLX chir_01 C6 C7 O7 O6 negativ
PLX chir_02 C4 O6 C3 C5 negativ
PLX chir_03 N1 C1 C1C C1B negativ
PLX chir_04 C24 O8 O9 C25 positiv
# ------------------------------------------------------
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