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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
PCW PCW '1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHO' non-polymer 138 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCW
#
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
PCW O2P O OP -0.500 0.000 0.000 0.000
PCW P P P 0.000 -1.353 0.066 -0.603
PCW O1P O OP -0.500 -1.398 -0.788 -1.814
PCW O4P O O2 0.000 -1.687 1.589 -1.007
PCW C4 C CH2 0.000 -0.627 2.032 -1.857
PCW H41 H H 0.000 -0.582 1.395 -2.744
PCW H42 H H 0.000 0.320 1.971 -1.318
PCW C5 C CH2 0.000 -0.884 3.479 -2.280
PCW H51 H H 0.000 -1.892 3.565 -2.691
PCW H52 H H 0.000 -0.156 3.770 -3.041
PCW N N NT 1.000 -0.753 4.362 -1.113
PCW C8 C CH3 0.000 -1.701 3.941 -0.072
PCW H83 H H 0.000 -1.732 4.673 0.693
PCW H82 H H 0.000 -2.665 3.832 -0.496
PCW H81 H H 0.000 -1.388 3.016 0.337
PCW C7 C CH3 0.000 -1.043 5.745 -1.509
PCW H73 H H 0.000 -0.949 6.380 -0.668
PCW H72 H H 0.000 -0.359 6.048 -2.259
PCW H71 H H 0.000 -2.031 5.804 -1.888
PCW C6 C CH3 0.000 0.617 4.280 -0.588
PCW H63 H H 0.000 0.712 4.916 0.253
PCW H62 H H 0.000 0.827 3.282 -0.302
PCW H61 H H 0.000 1.301 4.583 -1.339
PCW O3P O O2 0.000 -2.441 -0.456 0.463
PCW C1 C CH2 0.000 -2.027 -1.762 0.870
PCW H11 H H 0.000 -1.035 -1.704 1.323
PCW H12 H H 0.000 -1.990 -2.419 -0.001
PCW C2 C CH1 0.000 -3.023 -2.318 1.889
PCW H2 H H 0.000 -2.631 -3.267 2.280
PCW O2 O O2 -0.500 -4.334 -2.587 1.210
PCW C31 C C 0.000 -4.606 -3.677 0.660
PCW O31 O O -0.500 -3.767 -4.605 0.661
PCW C32 C CH2 0.000 -5.945 -3.872 -0.002
PCW H321 H H 0.000 -6.067 -3.135 -0.798
PCW H322 H H 0.000 -6.738 -3.742 0.738
PCW C33 C CH2 0.000 -6.021 -5.282 -0.592
PCW H331 H H 0.000 -5.898 -6.018 0.206
PCW H332 H H 0.000 -5.227 -5.411 -1.330
PCW C34 C CH2 0.000 -7.382 -5.481 -1.265
PCW H341 H H 0.000 -7.504 -4.744 -2.062
PCW H342 H H 0.000 -8.175 -5.351 -0.526
PCW C35 C CH2 0.000 -7.458 -6.890 -1.855
PCW H351 H H 0.000 -7.334 -7.625 -1.057
PCW H352 H H 0.000 -6.663 -7.018 -2.593
PCW C36 C CH2 0.000 -8.817 -7.089 -2.528
PCW H361 H H 0.000 -8.939 -6.352 -3.325
PCW H362 H H 0.000 -9.611 -6.959 -1.789
PCW C37 C CH2 0.000 -8.893 -8.498 -3.118
PCW H371 H H 0.000 -8.770 -9.233 -2.320
PCW H372 H H 0.000 -8.099 -8.627 -3.856
PCW C38 C CH2 0.000 -10.253 -8.697 -3.791
PCW H381 H H 0.000 -10.375 -7.960 -4.588
PCW H382 H H 0.000 -11.046 -8.567 -3.052
PCW C39 C C1 0.000 -10.328 -10.085 -4.372
PCW H39 H H 0.000 -9.557 -10.432 -5.040
PCW C40 C C1 0.000 -11.331 -10.870 -4.065
PCW H40 H H 0.000 -11.322 -11.901 -4.375
PCW C41 C CH2 0.000 -12.497 -10.330 -3.278
PCW H411 H H 0.000 -12.386 -9.250 -3.159
PCW H412 H H 0.000 -12.521 -10.803 -2.294
PCW C42 C CH2 0.000 -13.799 -10.632 -4.023
PCW H421 H H 0.000 -13.907 -11.712 -4.143
PCW H422 H H 0.000 -13.772 -10.159 -5.007
PCW C43 C CH2 0.000 -14.982 -10.084 -3.224
PCW H431 H H 0.000 -14.871 -9.004 -3.105
PCW H432 H H 0.000 -15.007 -10.557 -2.240
PCW C44 C CH2 0.000 -16.284 -10.385 -3.970
PCW H441 H H 0.000 -16.393 -11.465 -4.090
PCW H442 H H 0.000 -16.257 -9.912 -4.954
PCW C45 C CH2 0.000 -17.468 -9.837 -3.171
PCW H451 H H 0.000 -17.357 -8.757 -3.052
PCW H452 H H 0.000 -17.492 -10.310 -2.187
PCW C46 C CH2 0.000 -18.770 -10.139 -3.916
PCW H461 H H 0.000 -18.878 -11.219 -4.035
PCW H462 H H 0.000 -18.743 -9.666 -4.900
PCW C47 C CH2 0.000 -19.954 -9.590 -3.117
PCW H471 H H 0.000 -19.843 -8.510 -2.998
PCW H472 H H 0.000 -19.979 -10.063 -2.133
PCW C48 C CH3 0.000 -21.256 -9.892 -3.863
PCW H483 H H 0.000 -21.366 -10.940 -3.981
PCW H482 H H 0.000 -22.079 -9.513 -3.312
PCW H481 H H 0.000 -21.234 -9.433 -4.819
PCW C3 C CH2 0.000 -3.168 -1.335 3.051
PCW H31 H H 0.000 -2.212 -1.294 3.577
PCW H32 H H 0.000 -3.936 -1.722 3.725
PCW O3 O O2 -0.500 -3.549 0.042 2.594
PCW C11 C C 0.000 -3.719 0.999 3.381
PCW O11 O O -0.500 -3.572 0.831 4.612
PCW C12 C CH2 0.000 -4.102 2.356 2.846
PCW H121 H H 0.000 -5.051 2.281 2.311
PCW H122 H H 0.000 -3.327 2.709 2.162
PCW C13 C CH2 0.000 -4.246 3.340 4.008
PCW H131 H H 0.000 -3.296 3.412 4.543
PCW H132 H H 0.000 -5.020 2.984 4.691
PCW C14 C CH2 0.000 -4.634 4.716 3.466
PCW H141 H H 0.000 -5.583 4.642 2.931
PCW H142 H H 0.000 -3.859 5.070 2.782
PCW C15 C CH2 0.000 -4.779 5.701 4.628
PCW H151 H H 0.000 -3.829 5.774 5.163
PCW H152 H H 0.000 -5.553 5.346 5.311
PCW C16 C CH2 0.000 -5.167 7.078 4.085
PCW H161 H H 0.000 -6.116 7.003 3.549
PCW H162 H H 0.000 -4.392 7.431 3.402
PCW C17 C CH2 0.000 -5.312 8.062 5.248
PCW H171 H H 0.000 -4.363 8.135 5.784
PCW H172 H H 0.000 -6.088 7.707 5.931
PCW C18 C CH2 0.000 -5.700 9.438 4.705
PCW H181 H H 0.000 -6.648 9.364 4.169
PCW H182 H H 0.000 -4.924 9.791 4.022
PCW C19 C C1 0.000 -5.843 10.409 5.850
PCW H19 H H 0.000 -6.487 10.171 6.680
PCW C20 C C1 0.000 -5.185 11.540 5.835
PCW H20 H H 0.000 -5.185 12.175 6.705
PCW C21 C CH2 0.000 -4.426 11.955 4.601
PCW H211 H H 0.000 -4.648 11.261 3.787
PCW H212 H H 0.000 -3.354 11.937 4.810
PCW C22 C CH2 0.000 -4.845 13.370 4.196
PCW H221 H H 0.000 -4.623 14.062 5.011
PCW H222 H H 0.000 -5.917 13.385 3.989
PCW C23 C CH2 0.000 -4.075 13.791 2.943
PCW H231 H H 0.000 -4.297 13.096 2.130
PCW H232 H H 0.000 -3.004 13.774 3.152
PCW C24 C CH2 0.000 -4.495 15.205 2.537
PCW H241 H H 0.000 -4.274 15.898 3.351
PCW H242 H H 0.000 -5.567 15.220 2.328
PCW C25 C CH2 0.000 -3.724 15.625 1.284
PCW H251 H H 0.000 -3.946 14.931 0.471
PCW H252 H H 0.000 -2.653 15.608 1.494
PCW C26 C CH2 0.000 -4.143 17.040 0.878
PCW H261 H H 0.000 -3.922 17.733 1.693
PCW H262 H H 0.000 -5.215 17.056 0.670
PCW C27 C CH2 0.000 -3.373 17.461 -0.374
PCW H271 H H 0.000 -3.594 16.767 -1.187
PCW H272 H H 0.000 -2.301 17.444 -0.164
PCW C28 C CH3 0.000 -3.792 18.875 -0.780
PCW H283 H H 0.000 -4.833 18.894 -0.984
PCW H282 H H 0.000 -3.578 19.551 0.008
PCW H281 H H 0.000 -3.260 19.170 -1.649
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
PCW O2P n/a P START
PCW P O2P O3P .
PCW O1P P . .
PCW O4P P C4 .
PCW C4 O4P C5 .
PCW H41 C4 . .
PCW H42 C4 . .
PCW C5 C4 N .
PCW H51 C5 . .
PCW H52 C5 . .
PCW N C5 C6 .
PCW C8 N H81 .
PCW H83 C8 . .
PCW H82 C8 . .
PCW H81 C8 . .
PCW C7 N H71 .
PCW H73 C7 . .
PCW H72 C7 . .
PCW H71 C7 . .
PCW C6 N H61 .
PCW H63 C6 . .
PCW H62 C6 . .
PCW H61 C6 . .
PCW O3P P C1 .
PCW C1 O3P C2 .
PCW H11 C1 . .
PCW H12 C1 . .
PCW C2 C1 C3 .
PCW H2 C2 . .
PCW O2 C2 C31 .
PCW C31 O2 C32 .
PCW O31 C31 . .
PCW C32 C31 C33 .
PCW H321 C32 . .
PCW H322 C32 . .
PCW C33 C32 C34 .
PCW H331 C33 . .
PCW H332 C33 . .
PCW C34 C33 C35 .
PCW H341 C34 . .
PCW H342 C34 . .
PCW C35 C34 C36 .
PCW H351 C35 . .
PCW H352 C35 . .
PCW C36 C35 C37 .
PCW H361 C36 . .
PCW H362 C36 . .
PCW C37 C36 C38 .
PCW H371 C37 . .
PCW H372 C37 . .
PCW C38 C37 C39 .
PCW H381 C38 . .
PCW H382 C38 . .
PCW C39 C38 C40 .
PCW H39 C39 . .
PCW C40 C39 C41 .
PCW H40 C40 . .
PCW C41 C40 C42 .
PCW H411 C41 . .
PCW H412 C41 . .
PCW C42 C41 C43 .
PCW H421 C42 . .
PCW H422 C42 . .
PCW C43 C42 C44 .
PCW H431 C43 . .
PCW H432 C43 . .
PCW C44 C43 C45 .
PCW H441 C44 . .
PCW H442 C44 . .
PCW C45 C44 C46 .
PCW H451 C45 . .
PCW H452 C45 . .
PCW C46 C45 C47 .
PCW H461 C46 . .
PCW H462 C46 . .
PCW C47 C46 C48 .
PCW H471 C47 . .
PCW H472 C47 . .
PCW C48 C47 H481 .
PCW H483 C48 . .
PCW H482 C48 . .
PCW H481 C48 . .
PCW C3 C2 O3 .
PCW H31 C3 . .
PCW H32 C3 . .
PCW O3 C3 C11 .
PCW C11 O3 C12 .
PCW O11 C11 . .
PCW C12 C11 C13 .
PCW H121 C12 . .
PCW H122 C12 . .
PCW C13 C12 C14 .
PCW H131 C13 . .
PCW H132 C13 . .
PCW C14 C13 C15 .
PCW H141 C14 . .
PCW H142 C14 . .
PCW C15 C14 C16 .
PCW H151 C15 . .
PCW H152 C15 . .
PCW C16 C15 C17 .
PCW H161 C16 . .
PCW H162 C16 . .
PCW C17 C16 C18 .
PCW H171 C17 . .
PCW H172 C17 . .
PCW C18 C17 C19 .
PCW H181 C18 . .
PCW H182 C18 . .
PCW C19 C18 C20 .
PCW H19 C19 . .
PCW C20 C19 C21 .
PCW H20 C20 . .
PCW C21 C20 C22 .
PCW H211 C21 . .
PCW H212 C21 . .
PCW C22 C21 C23 .
PCW H221 C22 . .
PCW H222 C22 . .
PCW C23 C22 C24 .
PCW H231 C23 . .
PCW H232 C23 . .
PCW C24 C23 C25 .
PCW H241 C24 . .
PCW H242 C24 . .
PCW C25 C24 C26 .
PCW H251 C25 . .
PCW H252 C25 . .
PCW C26 C25 C27 .
PCW H261 C26 . .
PCW H262 C26 . .
PCW C27 C26 C28 .
PCW H271 C27 . .
PCW H272 C27 . .
PCW C28 C27 H281 .
PCW H283 C28 . .
PCW H282 C28 . .
PCW H281 C28 . 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
PCW C2 C1 single 1.524 0.020
PCW C1 O3P single 1.426 0.020
PCW H11 C1 single 1.092 0.020
PCW H12 C1 single 1.092 0.020
PCW C3 C2 single 1.524 0.020
PCW O2 C2 single 1.426 0.020
PCW H2 C2 single 1.099 0.020
PCW O3 C3 single 1.426 0.020
PCW H31 C3 single 1.092 0.020
PCW H32 C3 single 1.092 0.020
PCW C5 C4 single 1.524 0.020
PCW C4 O4P single 1.426 0.020
PCW H41 C4 single 1.092 0.020
PCW H42 C4 single 1.092 0.020
PCW N C5 single 1.469 0.020
PCW H51 C5 single 1.092 0.020
PCW H52 C5 single 1.092 0.020
PCW C6 N single 1.469 0.020
PCW H61 C6 single 1.059 0.020
PCW H62 C6 single 1.059 0.020
PCW H63 C6 single 1.059 0.020
PCW C7 N single 1.469 0.020
PCW H71 C7 single 1.059 0.020
PCW H72 C7 single 1.059 0.020
PCW H73 C7 single 1.059 0.020
PCW C8 N single 1.469 0.020
PCW H81 C8 single 1.059 0.020
PCW H82 C8 single 1.059 0.020
PCW H83 C8 single 1.059 0.020
PCW C12 C11 single 1.510 0.020
PCW C11 O3 deloc 1.454 0.020
PCW O11 C11 deloc 1.220 0.020
PCW C13 C12 single 1.524 0.020
PCW H121 C12 single 1.092 0.020
PCW H122 C12 single 1.092 0.020
PCW C14 C13 single 1.524 0.020
PCW H131 C13 single 1.092 0.020
PCW H132 C13 single 1.092 0.020
PCW C15 C14 single 1.524 0.020
PCW H141 C14 single 1.092 0.020
PCW H142 C14 single 1.092 0.020
PCW C16 C15 single 1.524 0.020
PCW H151 C15 single 1.092 0.020
PCW H152 C15 single 1.092 0.020
PCW C17 C16 single 1.524 0.020
PCW H161 C16 single 1.092 0.020
PCW H162 C16 single 1.092 0.020
PCW C18 C17 single 1.524 0.020
PCW H171 C17 single 1.092 0.020
PCW H172 C17 single 1.092 0.020
PCW C19 C18 single 1.510 0.020
PCW H181 C18 single 1.092 0.020
PCW H182 C18 single 1.092 0.020
PCW C20 C19 double 1.330 0.020
PCW H19 C19 single 1.077 0.020
PCW C21 C20 single 1.510 0.020
PCW H20 C20 single 1.077 0.020
PCW C22 C21 single 1.524 0.020
PCW H211 C21 single 1.092 0.020
PCW H212 C21 single 1.092 0.020
PCW C23 C22 single 1.524 0.020
PCW H221 C22 single 1.092 0.020
PCW H222 C22 single 1.092 0.020
PCW C24 C23 single 1.524 0.020
PCW H231 C23 single 1.092 0.020
PCW H232 C23 single 1.092 0.020
PCW C25 C24 single 1.524 0.020
PCW H241 C24 single 1.092 0.020
PCW H242 C24 single 1.092 0.020
PCW C26 C25 single 1.524 0.020
PCW H251 C25 single 1.092 0.020
PCW H252 C25 single 1.092 0.020
PCW C27 C26 single 1.524 0.020
PCW H261 C26 single 1.092 0.020
PCW H262 C26 single 1.092 0.020
PCW C28 C27 single 1.513 0.020
PCW H271 C27 single 1.092 0.020
PCW H272 C27 single 1.092 0.020
PCW H281 C28 single 1.059 0.020
PCW H282 C28 single 1.059 0.020
PCW H283 C28 single 1.059 0.020
PCW C32 C31 single 1.510 0.020
PCW C31 O2 deloc 1.454 0.020
PCW O31 C31 deloc 1.220 0.020
PCW C33 C32 single 1.524 0.020
PCW H321 C32 single 1.092 0.020
PCW H322 C32 single 1.092 0.020
PCW C34 C33 single 1.524 0.020
PCW H331 C33 single 1.092 0.020
PCW H332 C33 single 1.092 0.020
PCW C35 C34 single 1.524 0.020
PCW H341 C34 single 1.092 0.020
PCW H342 C34 single 1.092 0.020
PCW C36 C35 single 1.524 0.020
PCW H351 C35 single 1.092 0.020
PCW H352 C35 single 1.092 0.020
PCW C37 C36 single 1.524 0.020
PCW H361 C36 single 1.092 0.020
PCW H362 C36 single 1.092 0.020
PCW C38 C37 single 1.524 0.020
PCW H371 C37 single 1.092 0.020
PCW H372 C37 single 1.092 0.020
PCW C39 C38 single 1.510 0.020
PCW H381 C38 single 1.092 0.020
PCW H382 C38 single 1.092 0.020
PCW C40 C39 double 1.330 0.020
PCW H39 C39 single 1.077 0.020
PCW C41 C40 single 1.510 0.020
PCW H40 C40 single 1.077 0.020
PCW C42 C41 single 1.524 0.020
PCW H411 C41 single 1.092 0.020
PCW H412 C41 single 1.092 0.020
PCW C43 C42 single 1.524 0.020
PCW H421 C42 single 1.092 0.020
PCW H422 C42 single 1.092 0.020
PCW C44 C43 single 1.524 0.020
PCW H431 C43 single 1.092 0.020
PCW H432 C43 single 1.092 0.020
PCW C45 C44 single 1.524 0.020
PCW H441 C44 single 1.092 0.020
PCW H442 C44 single 1.092 0.020
PCW C46 C45 single 1.524 0.020
PCW H451 C45 single 1.092 0.020
PCW H452 C45 single 1.092 0.020
PCW C47 C46 single 1.524 0.020
PCW H461 C46 single 1.092 0.020
PCW H462 C46 single 1.092 0.020
PCW C48 C47 single 1.513 0.020
PCW H471 C47 single 1.092 0.020
PCW H472 C47 single 1.092 0.020
PCW H481 C48 single 1.059 0.020
PCW H482 C48 single 1.059 0.020
PCW H483 C48 single 1.059 0.020
PCW O1P P deloc 1.510 0.020
PCW P O2P deloc 1.510 0.020
PCW O3P P single 1.610 0.020
PCW O4P P single 1.610 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
PCW O2P P O1P 119.900 3.000
PCW O2P P O4P 108.200 3.000
PCW O2P P O3P 108.200 3.000
PCW O1P P O4P 108.200 3.000
PCW O1P P O3P 108.200 3.000
PCW O4P P O3P 102.600 3.000
PCW P O4P C4 120.500 3.000
PCW O4P C4 H41 109.470 3.000
PCW O4P C4 H42 109.470 3.000
PCW O4P C4 C5 109.470 3.000
PCW H41 C4 H42 107.900 3.000
PCW H41 C4 C5 109.470 3.000
PCW H42 C4 C5 109.470 3.000
PCW C4 C5 H51 109.470 3.000
PCW C4 C5 H52 109.470 3.000
PCW C4 C5 N 109.470 3.000
PCW H51 C5 H52 107.900 3.000
PCW H51 C5 N 109.470 3.000
PCW H52 C5 N 109.470 3.000
PCW C5 N C8 109.470 3.000
PCW C5 N C7 109.470 3.000
PCW C5 N C6 109.470 3.000
PCW C8 N C7 109.470 3.000
PCW C8 N C6 109.470 3.000
PCW C7 N C6 109.470 3.000
PCW N C8 H83 109.470 3.000
PCW N C8 H82 109.470 3.000
PCW N C8 H81 109.470 3.000
PCW H83 C8 H82 109.470 3.000
PCW H83 C8 H81 109.470 3.000
PCW H82 C8 H81 109.470 3.000
PCW N C7 H73 109.470 3.000
PCW N C7 H72 109.470 3.000
PCW N C7 H71 109.470 3.000
PCW H73 C7 H72 109.470 3.000
PCW H73 C7 H71 109.470 3.000
PCW H72 C7 H71 109.470 3.000
PCW N C6 H63 109.470 3.000
PCW N C6 H62 109.470 3.000
PCW N C6 H61 109.470 3.000
PCW H63 C6 H62 109.470 3.000
PCW H63 C6 H61 109.470 3.000
PCW H62 C6 H61 109.470 3.000
PCW P O3P C1 120.500 3.000
PCW O3P C1 H11 109.470 3.000
PCW O3P C1 H12 109.470 3.000
PCW O3P C1 C2 109.470 3.000
PCW H11 C1 H12 107.900 3.000
PCW H11 C1 C2 109.470 3.000
PCW H12 C1 C2 109.470 3.000
PCW C1 C2 H2 108.340 3.000
PCW C1 C2 O2 109.470 3.000
PCW C1 C2 C3 109.470 3.000
PCW H2 C2 O2 109.470 3.000
PCW H2 C2 C3 108.340 3.000
PCW O2 C2 C3 109.470 3.000
PCW C2 O2 C31 111.800 3.000
PCW O2 C31 O31 119.000 3.000
PCW O2 C31 C32 120.000 3.000
PCW O31 C31 C32 120.500 3.000
PCW C31 C32 H321 109.470 3.000
PCW C31 C32 H322 109.470 3.000
PCW C31 C32 C33 109.470 3.000
PCW H321 C32 H322 107.900 3.000
PCW H321 C32 C33 109.470 3.000
PCW H322 C32 C33 109.470 3.000
PCW C32 C33 H331 109.470 3.000
PCW C32 C33 H332 109.470 3.000
PCW C32 C33 C34 111.000 3.000
PCW H331 C33 H332 107.900 3.000
PCW H331 C33 C34 109.470 3.000
PCW H332 C33 C34 109.470 3.000
PCW C33 C34 H341 109.470 3.000
PCW C33 C34 H342 109.470 3.000
PCW C33 C34 C35 111.000 3.000
PCW H341 C34 H342 107.900 3.000
PCW H341 C34 C35 109.470 3.000
PCW H342 C34 C35 109.470 3.000
PCW C34 C35 H351 109.470 3.000
PCW C34 C35 H352 109.470 3.000
PCW C34 C35 C36 111.000 3.000
PCW H351 C35 H352 107.900 3.000
PCW H351 C35 C36 109.470 3.000
PCW H352 C35 C36 109.470 3.000
PCW C35 C36 H361 109.470 3.000
PCW C35 C36 H362 109.470 3.000
PCW C35 C36 C37 111.000 3.000
PCW H361 C36 H362 107.900 3.000
PCW H361 C36 C37 109.470 3.000
PCW H362 C36 C37 109.470 3.000
PCW C36 C37 H371 109.470 3.000
PCW C36 C37 H372 109.470 3.000
PCW C36 C37 C38 111.000 3.000
PCW H371 C37 H372 107.900 3.000
PCW H371 C37 C38 109.470 3.000
PCW H372 C37 C38 109.470 3.000
PCW C37 C38 H381 109.470 3.000
PCW C37 C38 H382 109.470 3.000
PCW C37 C38 C39 109.470 3.000
PCW H381 C38 H382 107.900 3.000
PCW H381 C38 C39 109.470 3.000
PCW H382 C38 C39 109.470 3.000
PCW C38 C39 H39 120.000 3.000
PCW C38 C39 C40 120.000 3.000
PCW H39 C39 C40 120.000 3.000
PCW C39 C40 H40 120.000 3.000
PCW C39 C40 C41 120.000 3.000
PCW H40 C40 C41 120.000 3.000
PCW C40 C41 H411 109.470 3.000
PCW C40 C41 H412 109.470 3.000
PCW C40 C41 C42 109.470 3.000
PCW H411 C41 H412 107.900 3.000
PCW H411 C41 C42 109.470 3.000
PCW H412 C41 C42 109.470 3.000
PCW C41 C42 H421 109.470 3.000
PCW C41 C42 H422 109.470 3.000
PCW C41 C42 C43 111.000 3.000
PCW H421 C42 H422 107.900 3.000
PCW H421 C42 C43 109.470 3.000
PCW H422 C42 C43 109.470 3.000
PCW C42 C43 H431 109.470 3.000
PCW C42 C43 H432 109.470 3.000
PCW C42 C43 C44 111.000 3.000
PCW H431 C43 H432 107.900 3.000
PCW H431 C43 C44 109.470 3.000
PCW H432 C43 C44 109.470 3.000
PCW C43 C44 H441 109.470 3.000
PCW C43 C44 H442 109.470 3.000
PCW C43 C44 C45 111.000 3.000
PCW H441 C44 H442 107.900 3.000
PCW H441 C44 C45 109.470 3.000
PCW H442 C44 C45 109.470 3.000
PCW C44 C45 H451 109.470 3.000
PCW C44 C45 H452 109.470 3.000
PCW C44 C45 C46 111.000 3.000
PCW H451 C45 H452 107.900 3.000
PCW H451 C45 C46 109.470 3.000
PCW H452 C45 C46 109.470 3.000
PCW C45 C46 H461 109.470 3.000
PCW C45 C46 H462 109.470 3.000
PCW C45 C46 C47 111.000 3.000
PCW H461 C46 H462 107.900 3.000
PCW H461 C46 C47 109.470 3.000
PCW H462 C46 C47 109.470 3.000
PCW C46 C47 H471 109.470 3.000
PCW C46 C47 H472 109.470 3.000
PCW C46 C47 C48 111.000 3.000
PCW H471 C47 H472 107.900 3.000
PCW H471 C47 C48 109.470 3.000
PCW H472 C47 C48 109.470 3.000
PCW C47 C48 H483 109.470 3.000
PCW C47 C48 H482 109.470 3.000
PCW C47 C48 H481 109.470 3.000
PCW H483 C48 H482 109.470 3.000
PCW H483 C48 H481 109.470 3.000
PCW H482 C48 H481 109.470 3.000
PCW C2 C3 H31 109.470 3.000
PCW C2 C3 H32 109.470 3.000
PCW C2 C3 O3 109.470 3.000
PCW H31 C3 H32 107.900 3.000
PCW H31 C3 O3 109.470 3.000
PCW H32 C3 O3 109.470 3.000
PCW C3 O3 C11 120.000 3.000
PCW O3 C11 O11 119.000 3.000
PCW O3 C11 C12 120.000 3.000
PCW O11 C11 C12 120.500 3.000
PCW C11 C12 H121 109.470 3.000
PCW C11 C12 H122 109.470 3.000
PCW C11 C12 C13 109.470 3.000
PCW H121 C12 H122 107.900 3.000
PCW H121 C12 C13 109.470 3.000
PCW H122 C12 C13 109.470 3.000
PCW C12 C13 H131 109.470 3.000
PCW C12 C13 H132 109.470 3.000
PCW C12 C13 C14 111.000 3.000
PCW H131 C13 H132 107.900 3.000
PCW H131 C13 C14 109.470 3.000
PCW H132 C13 C14 109.470 3.000
PCW C13 C14 H141 109.470 3.000
PCW C13 C14 H142 109.470 3.000
PCW C13 C14 C15 111.000 3.000
PCW H141 C14 H142 107.900 3.000
PCW H141 C14 C15 109.470 3.000
PCW H142 C14 C15 109.470 3.000
PCW C14 C15 H151 109.470 3.000
PCW C14 C15 H152 109.470 3.000
PCW C14 C15 C16 111.000 3.000
PCW H151 C15 H152 107.900 3.000
PCW H151 C15 C16 109.470 3.000
PCW H152 C15 C16 109.470 3.000
PCW C15 C16 H161 109.470 3.000
PCW C15 C16 H162 109.470 3.000
PCW C15 C16 C17 111.000 3.000
PCW H161 C16 H162 107.900 3.000
PCW H161 C16 C17 109.470 3.000
PCW H162 C16 C17 109.470 3.000
PCW C16 C17 H171 109.470 3.000
PCW C16 C17 H172 109.470 3.000
PCW C16 C17 C18 111.000 3.000
PCW H171 C17 H172 107.900 3.000
PCW H171 C17 C18 109.470 3.000
PCW H172 C17 C18 109.470 3.000
PCW C17 C18 H181 109.470 3.000
PCW C17 C18 H182 109.470 3.000
PCW C17 C18 C19 109.470 3.000
PCW H181 C18 H182 107.900 3.000
PCW H181 C18 C19 109.470 3.000
PCW H182 C18 C19 109.470 3.000
PCW C18 C19 H19 120.000 3.000
PCW C18 C19 C20 120.000 3.000
PCW H19 C19 C20 120.000 3.000
PCW C19 C20 H20 120.000 3.000
PCW C19 C20 C21 120.000 3.000
PCW H20 C20 C21 120.000 3.000
PCW C20 C21 H211 109.470 3.000
PCW C20 C21 H212 109.470 3.000
PCW C20 C21 C22 109.470 3.000
PCW H211 C21 H212 107.900 3.000
PCW H211 C21 C22 109.470 3.000
PCW H212 C21 C22 109.470 3.000
PCW C21 C22 H221 109.470 3.000
PCW C21 C22 H222 109.470 3.000
PCW C21 C22 C23 111.000 3.000
PCW H221 C22 H222 107.900 3.000
PCW H221 C22 C23 109.470 3.000
PCW H222 C22 C23 109.470 3.000
PCW C22 C23 H231 109.470 3.000
PCW C22 C23 H232 109.470 3.000
PCW C22 C23 C24 111.000 3.000
PCW H231 C23 H232 107.900 3.000
PCW H231 C23 C24 109.470 3.000
PCW H232 C23 C24 109.470 3.000
PCW C23 C24 H241 109.470 3.000
PCW C23 C24 H242 109.470 3.000
PCW C23 C24 C25 111.000 3.000
PCW H241 C24 H242 107.900 3.000
PCW H241 C24 C25 109.470 3.000
PCW H242 C24 C25 109.470 3.000
PCW C24 C25 H251 109.470 3.000
PCW C24 C25 H252 109.470 3.000
PCW C24 C25 C26 111.000 3.000
PCW H251 C25 H252 107.900 3.000
PCW H251 C25 C26 109.470 3.000
PCW H252 C25 C26 109.470 3.000
PCW C25 C26 H261 109.470 3.000
PCW C25 C26 H262 109.470 3.000
PCW C25 C26 C27 111.000 3.000
PCW H261 C26 H262 107.900 3.000
PCW H261 C26 C27 109.470 3.000
PCW H262 C26 C27 109.470 3.000
PCW C26 C27 H271 109.470 3.000
PCW C26 C27 H272 109.470 3.000
PCW C26 C27 C28 111.000 3.000
PCW H271 C27 H272 107.900 3.000
PCW H271 C27 C28 109.470 3.000
PCW H272 C27 C28 109.470 3.000
PCW C27 C28 H283 109.470 3.000
PCW C27 C28 H282 109.470 3.000
PCW C27 C28 H281 109.470 3.000
PCW H283 C28 H282 109.470 3.000
PCW H283 C28 H281 109.470 3.000
PCW H282 C28 H281 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
PCW var_1 O2P P O4P C4 55.006 20.000 1
PCW var_2 P O4P C4 C5 -179.969 20.000 1
PCW var_3 O4P C4 C5 N 68.072 20.000 3
PCW var_4 C4 C5 N C6 61.899 20.000 1
PCW var_5 C5 N C8 H81 70.082 20.000 1
PCW var_6 C5 N C7 H71 59.995 20.000 1
PCW var_7 C5 N C6 H61 59.969 20.000 1
PCW var_8 O2P P O3P C1 -55.036 20.000 1
PCW var_9 P O3P C1 C2 179.987 20.000 1
PCW var_10 O3P C1 C2 C3 -54.986 20.000 3
PCW var_11 C1 C2 O2 C31 88.898 20.000 1
PCW var_12 C2 O2 C31 C32 179.957 20.000 1
PCW var_13 O2 C31 C32 C33 -179.981 20.000 3
PCW var_14 C31 C32 C33 C34 -179.983 20.000 3
PCW var_15 C32 C33 C34 C35 179.990 20.000 3
PCW var_16 C33 C34 C35 C36 -179.992 20.000 3
PCW var_17 C34 C35 C36 C37 180.000 20.000 3
PCW var_18 C35 C36 C37 C38 180.000 20.000 3
PCW var_19 C36 C37 C38 C39 179.994 20.000 3
PCW var_20 C37 C38 C39 C40 126.726 20.000 1
PCW CONST_1 C38 C39 C40 C41 7.929 0.000 0
PCW var_21 C39 C40 C41 C42 126.749 20.000 1
PCW var_22 C40 C41 C42 C43 179.998 20.000 3
PCW var_23 C41 C42 C43 C44 179.974 20.000 3
PCW var_24 C42 C43 C44 C45 -179.988 20.000 3
PCW var_25 C43 C44 C45 C46 -179.974 20.000 3
PCW var_26 C44 C45 C46 C47 180.000 20.000 3
PCW var_27 C45 C46 C47 C48 179.974 20.000 3
PCW var_28 C46 C47 C48 H481 -60.018 20.000 3
PCW var_29 C1 C2 C3 O3 55.024 20.000 3
PCW var_30 C2 C3 O3 C11 -179.975 20.000 1
PCW var_31 C3 O3 C11 C12 -179.987 20.000 1
PCW var_32 O3 C11 C12 C13 179.996 20.000 3
PCW var_33 C11 C12 C13 C14 179.999 20.000 3
PCW var_34 C12 C13 C14 C15 180.000 20.000 3
PCW var_35 C13 C14 C15 C16 179.991 20.000 3
PCW var_36 C14 C15 C16 C17 179.960 20.000 3
PCW var_37 C15 C16 C17 C18 179.969 20.000 3
PCW var_38 C16 C17 C18 C19 179.999 20.000 3
PCW var_39 C17 C18 C19 C20 126.680 20.000 1
PCW CONST_2 C18 C19 C20 C21 7.872 0.000 0
PCW var_40 C19 C20 C21 C22 127.566 20.000 1
PCW var_41 C20 C21 C22 C23 -179.978 20.000 3
PCW var_42 C21 C22 C23 C24 179.953 20.000 3
PCW var_43 C22 C23 C24 C25 179.964 20.000 3
PCW var_44 C23 C24 C25 C26 -179.970 20.000 3
PCW var_45 C24 C25 C26 C27 180.000 20.000 3
PCW var_46 C25 C26 C27 C28 179.969 20.000 3
PCW var_47 C26 C27 C28 H281 -179.982 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
PCW chir_01 C2 C1 C3 O2 negativ
PCW chir_02 N C5 C6 C7 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
PCW plan-1 C11 0.020
PCW plan-1 C12 0.020
PCW plan-1 O3 0.020
PCW plan-1 O11 0.020
PCW plan-2 C19 0.020
PCW plan-2 C18 0.020
PCW plan-2 C20 0.020
PCW plan-2 H19 0.020
PCW plan-2 C21 0.020
PCW plan-2 H20 0.020
PCW plan-3 C31 0.020
PCW plan-3 C32 0.020
PCW plan-3 O2 0.020
PCW plan-3 O31 0.020
PCW plan-4 C39 0.020
PCW plan-4 C38 0.020
PCW plan-4 C40 0.020
PCW plan-4 H39 0.020
PCW plan-4 C41 0.020
PCW plan-4 H40 0.020
# ------------------------------------------------------
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