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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
PCF PCF '1,2-DIACYL-SN-GLYCERO-3-PHOSHOCHOLIN' non-polymer 130 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCF
#
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
PCF O22 O O -0.500 0.000 0.000 0.000
PCF C21 C C 0.000 0.480 -1.105 0.338
PCF C22 C CH2 0.000 -0.233 -2.105 1.216
PCF H221 H H 0.000 0.397 -2.298 2.086
PCF H222 H H 0.000 -0.355 -3.027 0.644
PCF C23 C CH2 0.000 -1.601 -1.604 1.675
PCF H231 H H 0.000 -2.163 -1.366 0.770
PCF H232 H H 0.000 -1.420 -0.687 2.241
PCF C24 C CH2 0.000 -2.403 -2.588 2.535
PCF H241 H H 0.000 -1.778 -2.856 3.389
PCF H242 H H 0.000 -2.586 -3.476 1.926
PCF C25 C CH2 0.000 -3.737 -2.027 3.034
PCF H251 H H 0.000 -4.351 -1.769 2.169
PCF H252 H H 0.000 -3.539 -1.127 3.620
PCF C26 C CH2 0.000 -4.475 -3.048 3.900
PCF H261 H H 0.000 -3.799 -3.341 4.706
PCF H262 H H 0.000 -4.687 -3.916 3.271
PCF C27 C CH2 0.000 -5.783 -2.516 4.496
PCF H271 H H 0.000 -6.417 -2.252 3.647
PCF H272 H H 0.000 -5.519 -1.611 5.046
PCF C28 C CH2 0.000 -6.538 -3.477 5.420
PCF H281 H H 0.000 -5.857 -3.751 6.229
PCF H282 H H 0.000 -6.783 -4.365 4.835
PCF C29 C CH2 0.000 -7.819 -2.884 6.010
PCF H291 H H 0.000 -8.493 -2.631 5.189
PCF H292 H H 0.000 -7.560 -1.977 6.560
PCF C30 C CH2 0.000 -8.508 -3.874 6.952
PCF H301 H H 0.000 -7.808 -4.144 7.744
PCF H302 H H 0.000 -8.774 -4.767 6.382
PCF C47 C CH2 0.000 -9.770 -3.266 7.569
PCF H471 H H 0.000 -10.445 -2.974 6.761
PCF H472 H H 0.000 -9.484 -2.380 8.141
PCF C48 C CH2 0.000 -10.474 -4.264 8.489
PCF H481 H H 0.000 -9.771 -4.530 9.281
PCF H482 H H 0.000 -10.703 -5.151 7.894
PCF C49 C CH2 0.000 -11.763 -3.718 9.111
PCF H491 H H 0.000 -12.453 -3.497 8.294
PCF H492 H H 0.000 -11.509 -2.792 9.631
PCF C50 C CH2 0.000 -12.425 -4.690 10.090
PCF H501 H H 0.000 -11.702 -4.902 10.881
PCF H502 H H 0.000 -12.644 -5.609 9.543
PCF C51 C CH2 0.000 -13.714 -4.142 10.708
PCF H511 H H 0.000 -14.408 -3.944 9.889
PCF H512 H H 0.000 -13.463 -3.204 11.206
PCF C52 C CH3 0.000 -14.362 -5.089 11.706
PCF H523 H H 0.000 -13.728 -5.207 12.547
PCF H522 H H 0.000 -15.293 -4.691 12.020
PCF H521 H H 0.000 -14.520 -6.033 11.249
PCF O21 O O2 -0.500 1.604 -1.548 0.014
PCF C2 C CH1 0.000 2.494 -0.734 -0.849
PCF H21 H H 0.000 1.975 -0.521 -1.794
PCF C1 C CH2 0.000 2.738 0.578 -0.114
PCF H11 H H 0.000 3.245 0.373 0.832
PCF H12 H H 0.000 1.780 1.063 0.086
PCF O11 O O2 0.000 3.547 1.435 -0.912
PCF P P P 0.000 3.947 2.911 -0.335
PCF O12 O OP -0.500 2.732 3.575 0.198
PCF O14 O OP -0.500 4.785 3.591 -1.353
PCF O13 O O2 0.000 4.890 2.477 0.931
PCF C11 C CH2 0.000 5.977 1.593 0.713
PCF H111 H H 0.000 6.670 2.039 -0.004
PCF H112 H H 0.000 5.602 0.648 0.315
PCF C12 C CH2 0.000 6.697 1.341 2.024
PCF H121 H H 0.000 6.012 0.870 2.732
PCF H122 H H 0.000 7.048 2.289 2.436
PCF N N NT 1.000 7.855 0.445 1.782
PCF C15 C CH3 0.000 8.628 0.192 3.084
PCF H153 H H 0.000 7.954 0.115 3.904
PCF H152 H H 0.000 9.183 -0.714 3.013
PCF H151 H H 0.000 9.304 0.992 3.272
PCF C14 C CH3 0.000 8.822 1.068 0.767
PCF H143 H H 0.000 8.551 2.078 0.572
PCF H142 H H 0.000 9.817 1.049 1.144
PCF H141 H H 0.000 8.795 0.525 -0.149
PCF C13 C CH3 0.000 7.391 -0.910 1.231
PCF H133 H H 0.000 6.740 -0.766 0.401
PCF H132 H H 0.000 8.228 -1.484 0.911
PCF H131 H H 0.000 6.871 -1.455 1.982
PCF C3 C CH2 0.000 3.802 -1.453 -1.156
PCF H31 H H 0.000 4.318 -1.621 -0.208
PCF H32 H H 0.000 4.403 -0.793 -1.785
PCF O31 O O2 -0.500 3.600 -2.749 -1.847
PCF C31 C C 0.000 4.592 -3.445 -2.157
PCF O32 O O -0.500 5.791 -3.157 -1.942
PCF C32 C CH2 0.000 4.137 -4.708 -2.848
PCF H321 H H 0.000 3.549 -4.420 -3.723
PCF H322 H H 0.000 3.504 -5.263 -2.153
PCF C33 C CH2 0.000 5.307 -5.586 -3.286
PCF H331 H H 0.000 5.894 -5.791 -2.388
PCF H332 H H 0.000 5.902 -4.986 -3.979
PCF C34 C CH2 0.000 4.917 -6.909 -3.957
PCF H341 H H 0.000 4.273 -6.665 -4.804
PCF H342 H H 0.000 4.351 -7.488 -3.225
PCF C35 C CH2 0.000 6.113 -7.730 -4.444
PCF H351 H H 0.000 6.744 -7.969 -3.586
PCF H352 H H 0.000 6.682 -7.128 -5.156
PCF C36 C CH2 0.000 5.655 -9.025 -5.119
PCF H361 H H 0.000 4.964 -8.748 -5.918
PCF H362 H H 0.000 5.125 -9.613 -4.368
PCF C37 C CH2 0.000 6.806 -9.853 -5.701
PCF H371 H H 0.000 7.454 -10.106 -4.858
PCF H372 H H 0.000 7.342 -9.190 -6.383
PCF C38 C CH2 0.000 6.403 -11.133 -6.440
PCF H381 H H 0.000 5.723 -10.843 -7.244
PCF H382 H H 0.000 5.871 -11.767 -5.727
PCF C39 C CH2 0.000 7.588 -11.904 -7.025
PCF H391 H H 0.000 8.247 -12.200 -6.206
PCF H392 H H 0.000 8.129 -11.244 -7.706
PCF C40 C CH2 0.000 7.121 -13.150 -7.782
PCF H401 H H 0.000 6.435 -12.840 -8.573
PCF H402 H H 0.000 6.596 -13.805 -7.084
PCF C41 C CH2 0.000 8.305 -13.900 -8.397
PCF H411 H H 0.000 8.995 -14.176 -7.596
PCF H412 H H 0.000 8.812 -13.234 -9.098
PCF C42 C CH2 0.000 7.841 -15.160 -9.130
PCF H421 H H 0.000 7.158 -14.844 -9.921
PCF H422 H H 0.000 7.301 -15.778 -8.409
PCF C43 C CH2 0.000 8.991 -15.970 -9.739
PCF H431 H H 0.000 9.631 -16.298 -8.918
PCF H432 H H 0.000 9.553 -15.299 -10.393
PCF C44 C CH2 0.000 8.519 -17.187 -10.539
PCF H441 H H 0.000 7.868 -16.824 -11.337
PCF H442 H H 0.000 7.944 -17.822 -9.862
PCF C45 C CH2 0.000 9.671 -17.996 -11.145
PCF H451 H H 0.000 10.297 -18.340 -10.318
PCF H452 H H 0.000 10.246 -17.318 -11.778
PCF C46 C CH3 0.000 9.210 -19.191 -11.966
PCF H463 H H 0.000 8.682 -18.852 -12.820
PCF H462 H H 0.000 10.052 -19.756 -12.274
PCF H461 H H 0.000 8.574 -19.801 -11.378
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
PCF O22 n/a C21 START
PCF C21 O22 O21 .
PCF C22 C21 C23 .
PCF H221 C22 . .
PCF H222 C22 . .
PCF C23 C22 C24 .
PCF H231 C23 . .
PCF H232 C23 . .
PCF C24 C23 C25 .
PCF H241 C24 . .
PCF H242 C24 . .
PCF C25 C24 C26 .
PCF H251 C25 . .
PCF H252 C25 . .
PCF C26 C25 C27 .
PCF H261 C26 . .
PCF H262 C26 . .
PCF C27 C26 C28 .
PCF H271 C27 . .
PCF H272 C27 . .
PCF C28 C27 C29 .
PCF H281 C28 . .
PCF H282 C28 . .
PCF C29 C28 C30 .
PCF H291 C29 . .
PCF H292 C29 . .
PCF C30 C29 C47 .
PCF H301 C30 . .
PCF H302 C30 . .
PCF C47 C30 C48 .
PCF H471 C47 . .
PCF H472 C47 . .
PCF C48 C47 C49 .
PCF H481 C48 . .
PCF H482 C48 . .
PCF C49 C48 C50 .
PCF H491 C49 . .
PCF H492 C49 . .
PCF C50 C49 C51 .
PCF H501 C50 . .
PCF H502 C50 . .
PCF C51 C50 C52 .
PCF H511 C51 . .
PCF H512 C51 . .
PCF C52 C51 H521 .
PCF H523 C52 . .
PCF H522 C52 . .
PCF H521 C52 . .
PCF O21 C21 C2 .
PCF C2 O21 C3 .
PCF H21 C2 . .
PCF C1 C2 O11 .
PCF H11 C1 . .
PCF H12 C1 . .
PCF O11 C1 P .
PCF P O11 O13 .
PCF O12 P . .
PCF O14 P . .
PCF O13 P C11 .
PCF C11 O13 C12 .
PCF H111 C11 . .
PCF H112 C11 . .
PCF C12 C11 N .
PCF H121 C12 . .
PCF H122 C12 . .
PCF N C12 C13 .
PCF C15 N H151 .
PCF H153 C15 . .
PCF H152 C15 . .
PCF H151 C15 . .
PCF C14 N H141 .
PCF H143 C14 . .
PCF H142 C14 . .
PCF H141 C14 . .
PCF C13 N H131 .
PCF H133 C13 . .
PCF H132 C13 . .
PCF H131 C13 . .
PCF C3 C2 O31 .
PCF H31 C3 . .
PCF H32 C3 . .
PCF O31 C3 C31 .
PCF C31 O31 C32 .
PCF O32 C31 . .
PCF C32 C31 C33 .
PCF H321 C32 . .
PCF H322 C32 . .
PCF C33 C32 C34 .
PCF H331 C33 . .
PCF H332 C33 . .
PCF C34 C33 C35 .
PCF H341 C34 . .
PCF H342 C34 . .
PCF C35 C34 C36 .
PCF H351 C35 . .
PCF H352 C35 . .
PCF C36 C35 C37 .
PCF H361 C36 . .
PCF H362 C36 . .
PCF C37 C36 C38 .
PCF H371 C37 . .
PCF H372 C37 . .
PCF C38 C37 C39 .
PCF H381 C38 . .
PCF H382 C38 . .
PCF C39 C38 C40 .
PCF H391 C39 . .
PCF H392 C39 . .
PCF C40 C39 C41 .
PCF H401 C40 . .
PCF H402 C40 . .
PCF C41 C40 C42 .
PCF H411 C41 . .
PCF H412 C41 . .
PCF C42 C41 C43 .
PCF H421 C42 . .
PCF H422 C42 . .
PCF C43 C42 C44 .
PCF H431 C43 . .
PCF H432 C43 . .
PCF C44 C43 C45 .
PCF H441 C44 . .
PCF H442 C44 . .
PCF C45 C44 C46 .
PCF H451 C45 . .
PCF H452 C45 . .
PCF C46 C45 H461 .
PCF H463 C46 . .
PCF H462 C46 . .
PCF H461 C46 . 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
PCF N C12 single 1.469 0.020
PCF C13 N single 1.469 0.020
PCF C14 N single 1.469 0.020
PCF C15 N single 1.469 0.020
PCF P O11 single 1.610 0.020
PCF O12 P deloc 1.510 0.020
PCF O13 P single 1.610 0.020
PCF O14 P deloc 1.510 0.020
PCF O11 C1 single 1.426 0.020
PCF C11 O13 single 1.426 0.020
PCF C12 C11 single 1.524 0.020
PCF H111 C11 single 1.092 0.020
PCF H112 C11 single 1.092 0.020
PCF H121 C12 single 1.092 0.020
PCF H122 C12 single 1.092 0.020
PCF H131 C13 single 1.059 0.020
PCF H132 C13 single 1.059 0.020
PCF H133 C13 single 1.059 0.020
PCF H141 C14 single 1.059 0.020
PCF H142 C14 single 1.059 0.020
PCF H143 C14 single 1.059 0.020
PCF H151 C15 single 1.059 0.020
PCF H152 C15 single 1.059 0.020
PCF H153 C15 single 1.059 0.020
PCF C1 C2 single 1.524 0.020
PCF H11 C1 single 1.092 0.020
PCF H12 C1 single 1.092 0.020
PCF C3 C2 single 1.524 0.020
PCF C2 O21 single 1.426 0.020
PCF H21 C2 single 1.099 0.020
PCF O31 C3 single 1.426 0.020
PCF H31 C3 single 1.092 0.020
PCF H32 C3 single 1.092 0.020
PCF C31 O31 deloc 1.454 0.020
PCF O32 C31 deloc 1.220 0.020
PCF C32 C31 single 1.510 0.020
PCF C33 C32 single 1.524 0.020
PCF H321 C32 single 1.092 0.020
PCF H322 C32 single 1.092 0.020
PCF C34 C33 single 1.524 0.020
PCF H331 C33 single 1.092 0.020
PCF H332 C33 single 1.092 0.020
PCF C35 C34 single 1.524 0.020
PCF H341 C34 single 1.092 0.020
PCF H342 C34 single 1.092 0.020
PCF C36 C35 single 1.524 0.020
PCF H351 C35 single 1.092 0.020
PCF H352 C35 single 1.092 0.020
PCF C37 C36 single 1.524 0.020
PCF H361 C36 single 1.092 0.020
PCF H362 C36 single 1.092 0.020
PCF C38 C37 single 1.524 0.020
PCF H371 C37 single 1.092 0.020
PCF H372 C37 single 1.092 0.020
PCF C39 C38 single 1.524 0.020
PCF H381 C38 single 1.092 0.020
PCF H382 C38 single 1.092 0.020
PCF C40 C39 single 1.524 0.020
PCF H391 C39 single 1.092 0.020
PCF H392 C39 single 1.092 0.020
PCF C41 C40 single 1.524 0.020
PCF H401 C40 single 1.092 0.020
PCF H402 C40 single 1.092 0.020
PCF C42 C41 single 1.524 0.020
PCF H411 C41 single 1.092 0.020
PCF H412 C41 single 1.092 0.020
PCF C43 C42 single 1.524 0.020
PCF H421 C42 single 1.092 0.020
PCF H422 C42 single 1.092 0.020
PCF C44 C43 single 1.524 0.020
PCF H431 C43 single 1.092 0.020
PCF H432 C43 single 1.092 0.020
PCF O21 C21 deloc 1.454 0.020
PCF C21 O22 deloc 1.220 0.020
PCF C22 C21 single 1.510 0.020
PCF C23 C22 single 1.524 0.020
PCF H221 C22 single 1.092 0.020
PCF H222 C22 single 1.092 0.020
PCF C24 C23 single 1.524 0.020
PCF H231 C23 single 1.092 0.020
PCF H232 C23 single 1.092 0.020
PCF C25 C24 single 1.524 0.020
PCF H241 C24 single 1.092 0.020
PCF H242 C24 single 1.092 0.020
PCF C26 C25 single 1.524 0.020
PCF H251 C25 single 1.092 0.020
PCF H252 C25 single 1.092 0.020
PCF C27 C26 single 1.524 0.020
PCF H261 C26 single 1.092 0.020
PCF H262 C26 single 1.092 0.020
PCF C28 C27 single 1.524 0.020
PCF H271 C27 single 1.092 0.020
PCF H272 C27 single 1.092 0.020
PCF C29 C28 single 1.524 0.020
PCF H281 C28 single 1.092 0.020
PCF H282 C28 single 1.092 0.020
PCF C30 C29 single 1.524 0.020
PCF H291 C29 single 1.092 0.020
PCF H292 C29 single 1.092 0.020
PCF C47 C30 single 1.524 0.020
PCF H301 C30 single 1.092 0.020
PCF H302 C30 single 1.092 0.020
PCF C48 C47 single 1.524 0.020
PCF H471 C47 single 1.092 0.020
PCF H472 C47 single 1.092 0.020
PCF C49 C48 single 1.524 0.020
PCF H481 C48 single 1.092 0.020
PCF H482 C48 single 1.092 0.020
PCF C50 C49 single 1.524 0.020
PCF H491 C49 single 1.092 0.020
PCF H492 C49 single 1.092 0.020
PCF C51 C50 single 1.524 0.020
PCF H501 C50 single 1.092 0.020
PCF H502 C50 single 1.092 0.020
PCF C52 C51 single 1.513 0.020
PCF H511 C51 single 1.092 0.020
PCF H512 C51 single 1.092 0.020
PCF H521 C52 single 1.059 0.020
PCF H522 C52 single 1.059 0.020
PCF H523 C52 single 1.059 0.020
PCF C45 C44 single 1.524 0.020
PCF H441 C44 single 1.092 0.020
PCF H442 C44 single 1.092 0.020
PCF C46 C45 single 1.513 0.020
PCF H451 C45 single 1.092 0.020
PCF H452 C45 single 1.092 0.020
PCF H461 C46 single 1.059 0.020
PCF H462 C46 single 1.059 0.020
PCF H463 C46 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
PCF O22 C21 C22 120.500 3.000
PCF O22 C21 O21 119.000 3.000
PCF C22 C21 O21 120.000 3.000
PCF C21 C22 H221 109.470 3.000
PCF C21 C22 H222 109.470 3.000
PCF C21 C22 C23 109.470 3.000
PCF H221 C22 H222 107.900 3.000
PCF H221 C22 C23 109.470 3.000
PCF H222 C22 C23 109.470 3.000
PCF C22 C23 H231 109.470 3.000
PCF C22 C23 H232 109.470 3.000
PCF C22 C23 C24 111.000 3.000
PCF H231 C23 H232 107.900 3.000
PCF H231 C23 C24 109.470 3.000
PCF H232 C23 C24 109.470 3.000
PCF C23 C24 H241 109.470 3.000
PCF C23 C24 H242 109.470 3.000
PCF C23 C24 C25 111.000 3.000
PCF H241 C24 H242 107.900 3.000
PCF H241 C24 C25 109.470 3.000
PCF H242 C24 C25 109.470 3.000
PCF C24 C25 H251 109.470 3.000
PCF C24 C25 H252 109.470 3.000
PCF C24 C25 C26 111.000 3.000
PCF H251 C25 H252 107.900 3.000
PCF H251 C25 C26 109.470 3.000
PCF H252 C25 C26 109.470 3.000
PCF C25 C26 H261 109.470 3.000
PCF C25 C26 H262 109.470 3.000
PCF C25 C26 C27 111.000 3.000
PCF H261 C26 H262 107.900 3.000
PCF H261 C26 C27 109.470 3.000
PCF H262 C26 C27 109.470 3.000
PCF C26 C27 H271 109.470 3.000
PCF C26 C27 H272 109.470 3.000
PCF C26 C27 C28 111.000 3.000
PCF H271 C27 H272 107.900 3.000
PCF H271 C27 C28 109.470 3.000
PCF H272 C27 C28 109.470 3.000
PCF C27 C28 H281 109.470 3.000
PCF C27 C28 H282 109.470 3.000
PCF C27 C28 C29 111.000 3.000
PCF H281 C28 H282 107.900 3.000
PCF H281 C28 C29 109.470 3.000
PCF H282 C28 C29 109.470 3.000
PCF C28 C29 H291 109.470 3.000
PCF C28 C29 H292 109.470 3.000
PCF C28 C29 C30 111.000 3.000
PCF H291 C29 H292 107.900 3.000
PCF H291 C29 C30 109.470 3.000
PCF H292 C29 C30 109.470 3.000
PCF C29 C30 H301 109.470 3.000
PCF C29 C30 H302 109.470 3.000
PCF C29 C30 C47 111.000 3.000
PCF H301 C30 H302 107.900 3.000
PCF H301 C30 C47 109.470 3.000
PCF H302 C30 C47 109.470 3.000
PCF C30 C47 H471 109.470 3.000
PCF C30 C47 H472 109.470 3.000
PCF C30 C47 C48 111.000 3.000
PCF H471 C47 H472 107.900 3.000
PCF H471 C47 C48 109.470 3.000
PCF H472 C47 C48 109.470 3.000
PCF C47 C48 H481 109.470 3.000
PCF C47 C48 H482 109.470 3.000
PCF C47 C48 C49 111.000 3.000
PCF H481 C48 H482 107.900 3.000
PCF H481 C48 C49 109.470 3.000
PCF H482 C48 C49 109.470 3.000
PCF C48 C49 H491 109.470 3.000
PCF C48 C49 H492 109.470 3.000
PCF C48 C49 C50 111.000 3.000
PCF H491 C49 H492 107.900 3.000
PCF H491 C49 C50 109.470 3.000
PCF H492 C49 C50 109.470 3.000
PCF C49 C50 H501 109.470 3.000
PCF C49 C50 H502 109.470 3.000
PCF C49 C50 C51 111.000 3.000
PCF H501 C50 H502 107.900 3.000
PCF H501 C50 C51 109.470 3.000
PCF H502 C50 C51 109.470 3.000
PCF C50 C51 H511 109.470 3.000
PCF C50 C51 H512 109.470 3.000
PCF C50 C51 C52 111.000 3.000
PCF H511 C51 H512 107.900 3.000
PCF H511 C51 C52 109.470 3.000
PCF H512 C51 C52 109.470 3.000
PCF C51 C52 H523 109.470 3.000
PCF C51 C52 H522 109.470 3.000
PCF C51 C52 H521 109.470 3.000
PCF H523 C52 H522 109.470 3.000
PCF H523 C52 H521 109.470 3.000
PCF H522 C52 H521 109.470 3.000
PCF C21 O21 C2 111.800 3.000
PCF O21 C2 H21 109.470 3.000
PCF O21 C2 C1 109.470 3.000
PCF O21 C2 C3 109.470 3.000
PCF H21 C2 C1 108.340 3.000
PCF H21 C2 C3 108.340 3.000
PCF C1 C2 C3 109.470 3.000
PCF C2 C1 H11 109.470 3.000
PCF C2 C1 H12 109.470 3.000
PCF C2 C1 O11 109.470 3.000
PCF H11 C1 H12 107.900 3.000
PCF H11 C1 O11 109.470 3.000
PCF H12 C1 O11 109.470 3.000
PCF C1 O11 P 120.500 3.000
PCF O11 P O12 108.200 3.000
PCF O11 P O14 108.200 3.000
PCF O11 P O13 102.600 3.000
PCF O12 P O14 119.900 3.000
PCF O12 P O13 108.200 3.000
PCF O14 P O13 108.200 3.000
PCF P O13 C11 120.500 3.000
PCF O13 C11 H111 109.470 3.000
PCF O13 C11 H112 109.470 3.000
PCF O13 C11 C12 109.470 3.000
PCF H111 C11 H112 107.900 3.000
PCF H111 C11 C12 109.470 3.000
PCF H112 C11 C12 109.470 3.000
PCF C11 C12 H121 109.470 3.000
PCF C11 C12 H122 109.470 3.000
PCF C11 C12 N 109.470 3.000
PCF H121 C12 H122 107.900 3.000
PCF H121 C12 N 109.470 3.000
PCF H122 C12 N 109.470 3.000
PCF C12 N C15 109.470 3.000
PCF C12 N C14 109.470 3.000
PCF C12 N C13 109.470 3.000
PCF C15 N C14 109.470 3.000
PCF C15 N C13 109.470 3.000
PCF C14 N C13 109.470 3.000
PCF N C15 H153 109.470 3.000
PCF N C15 H152 109.470 3.000
PCF N C15 H151 109.470 3.000
PCF H153 C15 H152 109.470 3.000
PCF H153 C15 H151 109.470 3.000
PCF H152 C15 H151 109.470 3.000
PCF N C14 H143 109.470 3.000
PCF N C14 H142 109.470 3.000
PCF N C14 H141 109.470 3.000
PCF H143 C14 H142 109.470 3.000
PCF H143 C14 H141 109.470 3.000
PCF H142 C14 H141 109.470 3.000
PCF N C13 H133 109.470 3.000
PCF N C13 H132 109.470 3.000
PCF N C13 H131 109.470 3.000
PCF H133 C13 H132 109.470 3.000
PCF H133 C13 H131 109.470 3.000
PCF H132 C13 H131 109.470 3.000
PCF C2 C3 H31 109.470 3.000
PCF C2 C3 H32 109.470 3.000
PCF C2 C3 O31 109.470 3.000
PCF H31 C3 H32 107.900 3.000
PCF H31 C3 O31 109.470 3.000
PCF H32 C3 O31 109.470 3.000
PCF C3 O31 C31 120.000 3.000
PCF O31 C31 O32 119.000 3.000
PCF O31 C31 C32 120.000 3.000
PCF O32 C31 C32 120.500 3.000
PCF C31 C32 H321 109.470 3.000
PCF C31 C32 H322 109.470 3.000
PCF C31 C32 C33 109.470 3.000
PCF H321 C32 H322 107.900 3.000
PCF H321 C32 C33 109.470 3.000
PCF H322 C32 C33 109.470 3.000
PCF C32 C33 H331 109.470 3.000
PCF C32 C33 H332 109.470 3.000
PCF C32 C33 C34 111.000 3.000
PCF H331 C33 H332 107.900 3.000
PCF H331 C33 C34 109.470 3.000
PCF H332 C33 C34 109.470 3.000
PCF C33 C34 H341 109.470 3.000
PCF C33 C34 H342 109.470 3.000
PCF C33 C34 C35 111.000 3.000
PCF H341 C34 H342 107.900 3.000
PCF H341 C34 C35 109.470 3.000
PCF H342 C34 C35 109.470 3.000
PCF C34 C35 H351 109.470 3.000
PCF C34 C35 H352 109.470 3.000
PCF C34 C35 C36 111.000 3.000
PCF H351 C35 H352 107.900 3.000
PCF H351 C35 C36 109.470 3.000
PCF H352 C35 C36 109.470 3.000
PCF C35 C36 H361 109.470 3.000
PCF C35 C36 H362 109.470 3.000
PCF C35 C36 C37 111.000 3.000
PCF H361 C36 H362 107.900 3.000
PCF H361 C36 C37 109.470 3.000
PCF H362 C36 C37 109.470 3.000
PCF C36 C37 H371 109.470 3.000
PCF C36 C37 H372 109.470 3.000
PCF C36 C37 C38 111.000 3.000
PCF H371 C37 H372 107.900 3.000
PCF H371 C37 C38 109.470 3.000
PCF H372 C37 C38 109.470 3.000
PCF C37 C38 H381 109.470 3.000
PCF C37 C38 H382 109.470 3.000
PCF C37 C38 C39 111.000 3.000
PCF H381 C38 H382 107.900 3.000
PCF H381 C38 C39 109.470 3.000
PCF H382 C38 C39 109.470 3.000
PCF C38 C39 H391 109.470 3.000
PCF C38 C39 H392 109.470 3.000
PCF C38 C39 C40 111.000 3.000
PCF H391 C39 H392 107.900 3.000
PCF H391 C39 C40 109.470 3.000
PCF H392 C39 C40 109.470 3.000
PCF C39 C40 H401 109.470 3.000
PCF C39 C40 H402 109.470 3.000
PCF C39 C40 C41 111.000 3.000
PCF H401 C40 H402 107.900 3.000
PCF H401 C40 C41 109.470 3.000
PCF H402 C40 C41 109.470 3.000
PCF C40 C41 H411 109.470 3.000
PCF C40 C41 H412 109.470 3.000
PCF C40 C41 C42 111.000 3.000
PCF H411 C41 H412 107.900 3.000
PCF H411 C41 C42 109.470 3.000
PCF H412 C41 C42 109.470 3.000
PCF C41 C42 H421 109.470 3.000
PCF C41 C42 H422 109.470 3.000
PCF C41 C42 C43 111.000 3.000
PCF H421 C42 H422 107.900 3.000
PCF H421 C42 C43 109.470 3.000
PCF H422 C42 C43 109.470 3.000
PCF C42 C43 H431 109.470 3.000
PCF C42 C43 H432 109.470 3.000
PCF C42 C43 C44 111.000 3.000
PCF H431 C43 H432 107.900 3.000
PCF H431 C43 C44 109.470 3.000
PCF H432 C43 C44 109.470 3.000
PCF C43 C44 H441 109.470 3.000
PCF C43 C44 H442 109.470 3.000
PCF C43 C44 C45 111.000 3.000
PCF H441 C44 H442 107.900 3.000
PCF H441 C44 C45 109.470 3.000
PCF H442 C44 C45 109.470 3.000
PCF C44 C45 H451 109.470 3.000
PCF C44 C45 H452 109.470 3.000
PCF C44 C45 C46 111.000 3.000
PCF H451 C45 H452 107.900 3.000
PCF H451 C45 C46 109.470 3.000
PCF H452 C45 C46 109.470 3.000
PCF C45 C46 H463 109.470 3.000
PCF C45 C46 H462 109.470 3.000
PCF C45 C46 H461 109.470 3.000
PCF H463 C46 H462 109.470 3.000
PCF H463 C46 H461 109.470 3.000
PCF H462 C46 H461 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
PCF var_1 O22 C21 C22 C23 -1.346 20.000 3
PCF var_2 C21 C22 C23 C24 178.129 20.000 3
PCF var_3 C22 C23 C24 C25 177.159 20.000 3
PCF var_4 C23 C24 C25 C26 -179.159 20.000 3
PCF var_5 C24 C25 C26 C27 176.724 20.000 3
PCF var_6 C25 C26 C27 C28 -177.564 20.000 3
PCF var_7 C26 C27 C28 C29 178.752 20.000 3
PCF var_8 C27 C28 C29 C30 -178.491 20.000 3
PCF var_9 C28 C29 C30 C47 178.516 20.000 3
PCF var_10 C29 C30 C47 C48 178.894 20.000 3
PCF var_11 C30 C47 C48 C49 -178.697 20.000 3
PCF var_12 C47 C48 C49 C50 -176.842 20.000 3
PCF var_13 C48 C49 C50 C51 -179.906 20.000 3
PCF var_14 C49 C50 C51 C52 -178.735 20.000 3
PCF var_15 C50 C51 C52 H521 -54.479 20.000 3
PCF var_16 O22 C21 O21 C2 -0.030 20.000 1
PCF var_17 C21 O21 C2 C3 -178.824 20.000 1
PCF var_18 O21 C2 C1 O11 -177.754 20.000 3
PCF var_19 C2 C1 O11 P 179.968 20.000 1
PCF var_20 C1 O11 P O13 65.982 20.000 1
PCF var_21 O11 P O13 C11 53.198 20.000 1
PCF var_22 P O13 C11 C12 179.981 20.000 1
PCF var_23 O13 C11 C12 N -178.454 20.000 3
PCF var_24 C11 C12 N C13 -61.202 20.000 1
PCF var_25 C12 N C15 H151 -82.818 20.000 1
PCF var_26 C12 N C14 H141 -110.351 20.000 1
PCF var_27 C12 N C13 H131 -69.295 20.000 1
PCF var_28 O21 C2 C3 O31 59.379 20.000 3
PCF var_29 C2 C3 O31 C31 -179.974 20.000 1
PCF var_30 C3 O31 C31 C32 -179.875 20.000 1
PCF var_31 O31 C31 C32 C33 178.519 20.000 3
PCF var_32 C31 C32 C33 C34 178.155 20.000 3
PCF var_33 C32 C33 C34 C35 177.150 20.000 3
PCF var_34 C33 C34 C35 C36 -179.209 20.000 3
PCF var_35 C34 C35 C36 C37 176.684 20.000 3
PCF var_36 C35 C36 C37 C38 -177.572 20.000 3
PCF var_37 C36 C37 C38 C39 178.768 20.000 3
PCF var_38 C37 C38 C39 C40 -178.464 20.000 3
PCF var_39 C38 C39 C40 C41 178.547 20.000 3
PCF var_40 C39 C40 C41 C42 178.891 20.000 3
PCF var_41 C40 C41 C42 C43 -178.684 20.000 3
PCF var_42 C41 C42 C43 C44 -176.798 20.000 3
PCF var_43 C42 C43 C44 C45 -179.907 20.000 3
PCF var_44 C43 C44 C45 C46 -178.764 20.000 3
PCF var_45 C44 C45 C46 H461 -54.526 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
PCF chir_01 N C12 C13 C14 negativ
PCF chir_02 C2 C1 C3 O21 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
PCF plan-1 C31 0.020
PCF plan-1 O31 0.020
PCF plan-1 O32 0.020
PCF plan-1 C32 0.020
PCF plan-2 C21 0.020
PCF plan-2 O21 0.020
PCF plan-2 O22 0.020
PCF plan-2 C22 0.020
# ------------------------------------------------------
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