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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
PEE PEE 'PHOSPHATIDYLETHANOLAMINE ' non-polymer 133 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEE
#
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
PEE O2P O OP -0.500 0.000 0.000 0.000
PEE P P P 0.000 -1.348 -0.238 -0.570
PEE O1P O OP -0.500 -1.481 0.502 -1.848
PEE O4P O O2 0.000 -1.548 -1.813 -0.839
PEE C4 C CH2 0.000 -0.460 -2.231 -1.667
PEE H41 H H 0.000 0.483 -2.042 -1.151
PEE H42 H H 0.000 -0.480 -1.671 -2.604
PEE C5 C CH2 0.000 -0.591 -3.727 -1.962
PEE H51 H H 0.000 -0.658 -4.278 -1.022
PEE H52 H H 0.000 0.286 -4.065 -2.519
PEE N N NT3 1.000 -1.801 -3.966 -2.759
PEE HN3 H H 0.000 -1.884 -4.975 -2.956
PEE HN2 H H 0.000 -2.626 -3.645 -2.229
PEE HN1 H H 0.000 -1.732 -3.443 -3.646
PEE O3P O O2 0.000 -2.468 0.275 0.467
PEE C1 C CH2 0.000 -2.168 1.642 0.754
PEE H11 H H 0.000 -2.199 2.223 -0.170
PEE H12 H H 0.000 -1.171 1.711 1.194
PEE C2 C CH1 0.000 -3.201 2.194 1.740
PEE H2 H H 0.000 -2.891 3.204 2.042
PEE O2 O O2 -0.500 -4.537 2.286 1.064
PEE C10 C C 0.000 -4.912 3.297 0.430
PEE O4 O O -0.500 -4.159 4.291 0.337
PEE C11 C CH2 0.000 -6.269 3.315 -0.224
PEE H111 H H 0.000 -7.040 3.178 0.537
PEE H112 H H 0.000 -6.332 2.505 -0.954
PEE C12 C CH2 0.000 -6.478 4.657 -0.929
PEE H121 H H 0.000 -5.706 4.792 -1.689
PEE H122 H H 0.000 -6.414 5.465 -0.198
PEE C13 C CH2 0.000 -7.857 4.675 -1.593
PEE H131 H H 0.000 -8.629 4.539 -0.832
PEE H132 H H 0.000 -7.920 3.865 -2.323
PEE C14 C CH2 0.000 -8.066 6.017 -2.297
PEE H141 H H 0.000 -7.293 6.152 -3.057
PEE H142 H H 0.000 -8.001 6.825 -1.566
PEE C15 C CH2 0.000 -9.444 6.035 -2.961
PEE H151 H H 0.000 -10.216 5.899 -2.200
PEE H152 H H 0.000 -9.507 5.225 -3.690
PEE C16 C CH2 0.000 -9.652 7.377 -3.667
PEE H161 H H 0.000 -8.880 7.511 -4.427
PEE H162 H H 0.000 -9.587 8.186 -2.936
PEE C17 C CH2 0.000 -11.031 7.396 -4.329
PEE H171 H H 0.000 -11.802 7.260 -3.568
PEE H172 H H 0.000 -11.095 6.585 -5.059
PEE C18 C CH2 0.000 -11.239 8.737 -5.035
PEE H181 H H 0.000 -10.467 8.871 -5.795
PEE H182 H H 0.000 -11.174 9.546 -4.304
PEE C19 C CH2 0.000 -12.618 8.756 -5.698
PEE H191 H H 0.000 -13.389 8.620 -4.936
PEE H192 H H 0.000 -12.682 7.946 -6.427
PEE C20 C CH2 0.000 -12.826 10.097 -6.403
PEE H201 H H 0.000 -12.054 10.232 -7.163
PEE H202 H H 0.000 -12.761 10.906 -5.673
PEE C21 C CH2 0.000 -14.205 10.116 -7.066
PEE H211 H H 0.000 -14.976 9.981 -6.305
PEE H212 H H 0.000 -14.269 9.306 -7.795
PEE C22 C CH2 0.000 -14.414 11.457 -7.772
PEE H221 H H 0.000 -13.641 11.592 -8.532
PEE H222 H H 0.000 -14.348 12.266 -7.041
PEE C23 C CH2 0.000 -15.792 11.476 -8.434
PEE H231 H H 0.000 -16.563 11.340 -7.673
PEE H232 H H 0.000 -15.856 10.666 -9.163
PEE C24 C CH2 0.000 -16.002 12.818 -9.141
PEE H241 H H 0.000 -15.229 12.953 -9.900
PEE H242 H H 0.000 -15.937 13.627 -8.410
PEE C25 C CH2 0.000 -17.381 12.837 -9.804
PEE H251 H H 0.000 -18.152 12.700 -9.043
PEE H252 H H 0.000 -17.444 12.027 -10.534
PEE C26 C CH2 0.000 -17.589 14.178 -10.509
PEE H261 H H 0.000 -16.816 14.314 -11.268
PEE H262 H H 0.000 -17.524 14.987 -9.778
PEE C27 C CH3 0.000 -18.968 14.197 -11.172
PEE H273 H H 0.000 -19.033 13.412 -11.882
PEE H272 H H 0.000 -19.720 14.066 -10.436
PEE H271 H H 0.000 -19.115 15.125 -11.663
PEE C3 C CH2 0.000 -3.245 1.305 2.983
PEE H31 H H 0.000 -4.038 1.678 3.635
PEE H32 H H 0.000 -2.284 1.394 3.494
PEE O3 O O2 -0.500 -3.505 -0.135 2.650
PEE C30 C C 0.000 -3.580 -1.032 3.518
PEE O5 O O -0.500 -3.437 -0.747 4.728
PEE C31 C CH2 0.000 -3.844 -2.458 3.107
PEE H311 H H 0.000 -3.047 -2.798 2.443
PEE H312 H H 0.000 -4.801 -2.514 2.583
PEE C32 C CH2 0.000 -3.889 -3.348 4.351
PEE H321 H H 0.000 -4.686 -3.006 5.014
PEE H322 H H 0.000 -2.932 -3.290 4.874
PEE C33 C CH2 0.000 -4.156 -4.795 3.933
PEE H331 H H 0.000 -3.359 -5.135 3.269
PEE H332 H H 0.000 -5.113 -4.851 3.409
PEE C34 C CH2 0.000 -4.201 -5.685 5.177
PEE H341 H H 0.000 -4.998 -5.343 5.840
PEE H342 H H 0.000 -3.244 -5.627 5.700
PEE C35 C CH2 0.000 -4.469 -7.133 4.759
PEE H351 H H 0.000 -3.672 -7.473 4.095
PEE H352 H H 0.000 -5.426 -7.189 4.236
PEE C36 C CH2 0.000 -4.513 -8.022 6.003
PEE H361 H H 0.000 -5.310 -7.680 6.666
PEE H362 H H 0.000 -3.555 -7.964 6.525
PEE C37 C CH2 0.000 -4.781 -9.470 5.585
PEE H371 H H 0.000 -3.983 -9.810 4.921
PEE H372 H H 0.000 -5.737 -9.526 5.061
PEE C38 C CH2 0.000 -4.825 -10.359 6.829
PEE H381 H H 0.000 -5.623 -10.017 7.492
PEE H382 H H 0.000 -3.869 -10.301 7.352
PEE C39 C CH2 0.000 -5.093 -11.807 6.411
PEE H391 H H 0.000 -4.296 -12.147 5.746
PEE H392 H H 0.000 -6.050 -11.863 5.888
PEE C40 C CH2 0.000 -5.137 -12.697 7.655
PEE H401 H H 0.000 -5.934 -12.355 8.319
PEE H402 H H 0.000 -4.180 -12.639 8.177
PEE C41 C CH2 0.000 -5.405 -14.144 7.237
PEE H411 H H 0.000 -4.608 -14.484 6.573
PEE H412 H H 0.000 -6.362 -14.200 6.714
PEE C42 C CH2 0.000 -5.450 -15.034 8.481
PEE H421 H H 0.000 -6.247 -14.692 9.144
PEE H422 H H 0.000 -4.493 -14.976 9.004
PEE C43 C CH2 0.000 -5.717 -16.481 8.063
PEE H431 H H 0.000 -4.920 -16.821 7.399
PEE H432 H H 0.000 -6.674 -16.537 7.539
PEE C44 C CH2 0.000 -5.762 -17.371 9.307
PEE H441 H H 0.000 -6.559 -17.029 9.970
PEE H442 H H 0.000 -4.805 -17.313 9.830
PEE C45 C CH2 0.000 -6.030 -18.819 8.889
PEE H451 H H 0.000 -5.233 -19.159 8.225
PEE H452 H H 0.000 -6.987 -18.875 8.366
PEE C46 C CH2 0.000 -6.074 -19.708 10.133
PEE H461 H H 0.000 -6.870 -19.366 10.797
PEE H462 H H 0.000 -5.116 -19.650 10.655
PEE C47 C CH3 0.000 -6.342 -21.156 9.715
PEE H473 H H 0.000 -7.270 -21.215 9.207
PEE H472 H H 0.000 -5.568 -21.491 9.071
PEE H471 H H 0.000 -6.373 -21.775 10.575
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
PEE O2P n/a P START
PEE P O2P O3P .
PEE O1P P . .
PEE O4P P C4 .
PEE C4 O4P C5 .
PEE H41 C4 . .
PEE H42 C4 . .
PEE C5 C4 N .
PEE H51 C5 . .
PEE H52 C5 . .
PEE N C5 HN1 .
PEE HN3 N . .
PEE HN2 N . .
PEE HN1 N . .
PEE O3P P C1 .
PEE C1 O3P C2 .
PEE H11 C1 . .
PEE H12 C1 . .
PEE C2 C1 C3 .
PEE H2 C2 . .
PEE O2 C2 C10 .
PEE C10 O2 C11 .
PEE O4 C10 . .
PEE C11 C10 C12 .
PEE H111 C11 . .
PEE H112 C11 . .
PEE C12 C11 C13 .
PEE H121 C12 . .
PEE H122 C12 . .
PEE C13 C12 C14 .
PEE H131 C13 . .
PEE H132 C13 . .
PEE C14 C13 C15 .
PEE H141 C14 . .
PEE H142 C14 . .
PEE C15 C14 C16 .
PEE H151 C15 . .
PEE H152 C15 . .
PEE C16 C15 C17 .
PEE H161 C16 . .
PEE H162 C16 . .
PEE C17 C16 C18 .
PEE H171 C17 . .
PEE H172 C17 . .
PEE C18 C17 C19 .
PEE H181 C18 . .
PEE H182 C18 . .
PEE C19 C18 C20 .
PEE H191 C19 . .
PEE H192 C19 . .
PEE C20 C19 C21 .
PEE H201 C20 . .
PEE H202 C20 . .
PEE C21 C20 C22 .
PEE H211 C21 . .
PEE H212 C21 . .
PEE C22 C21 C23 .
PEE H221 C22 . .
PEE H222 C22 . .
PEE C23 C22 C24 .
PEE H231 C23 . .
PEE H232 C23 . .
PEE C24 C23 C25 .
PEE H241 C24 . .
PEE H242 C24 . .
PEE C25 C24 C26 .
PEE H251 C25 . .
PEE H252 C25 . .
PEE C26 C25 C27 .
PEE H261 C26 . .
PEE H262 C26 . .
PEE C27 C26 H271 .
PEE H273 C27 . .
PEE H272 C27 . .
PEE H271 C27 . .
PEE C3 C2 O3 .
PEE H31 C3 . .
PEE H32 C3 . .
PEE O3 C3 C30 .
PEE C30 O3 C31 .
PEE O5 C30 . .
PEE C31 C30 C32 .
PEE H311 C31 . .
PEE H312 C31 . .
PEE C32 C31 C33 .
PEE H321 C32 . .
PEE H322 C32 . .
PEE C33 C32 C34 .
PEE H331 C33 . .
PEE H332 C33 . .
PEE C34 C33 C35 .
PEE H341 C34 . .
PEE H342 C34 . .
PEE C35 C34 C36 .
PEE H351 C35 . .
PEE H352 C35 . .
PEE C36 C35 C37 .
PEE H361 C36 . .
PEE H362 C36 . .
PEE C37 C36 C38 .
PEE H371 C37 . .
PEE H372 C37 . .
PEE C38 C37 C39 .
PEE H381 C38 . .
PEE H382 C38 . .
PEE C39 C38 C40 .
PEE H391 C39 . .
PEE H392 C39 . .
PEE C40 C39 C41 .
PEE H401 C40 . .
PEE H402 C40 . .
PEE C41 C40 C42 .
PEE H411 C41 . .
PEE H412 C41 . .
PEE C42 C41 C43 .
PEE H421 C42 . .
PEE H422 C42 . .
PEE C43 C42 C44 .
PEE H431 C43 . .
PEE H432 C43 . .
PEE C44 C43 C45 .
PEE H441 C44 . .
PEE H442 C44 . .
PEE C45 C44 C46 .
PEE H451 C45 . .
PEE H452 C45 . .
PEE C46 C45 C47 .
PEE H461 C46 . .
PEE H462 C46 . .
PEE C47 C46 H471 .
PEE H473 C47 . .
PEE H472 C47 . .
PEE H471 C47 . 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
PEE C2 C1 single 1.524 0.020
PEE C3 C2 single 1.524 0.020
PEE O2 C2 single 1.426 0.020
PEE H2 C2 single 1.099 0.020
PEE C1 O3P single 1.426 0.020
PEE H11 C1 single 1.092 0.020
PEE H12 C1 single 1.092 0.020
PEE N C5 single 1.488 0.020
PEE HN1 N single 1.033 0.020
PEE HN2 N single 1.033 0.020
PEE HN3 N single 1.033 0.020
PEE O3 C3 single 1.426 0.020
PEE H31 C3 single 1.092 0.020
PEE H32 C3 single 1.092 0.020
PEE C5 C4 single 1.524 0.020
PEE C4 O4P single 1.426 0.020
PEE H41 C4 single 1.092 0.020
PEE H42 C4 single 1.092 0.020
PEE H51 C5 single 1.092 0.020
PEE H52 C5 single 1.092 0.020
PEE C11 C10 single 1.510 0.020
PEE O4 C10 deloc 1.220 0.020
PEE C10 O2 deloc 1.454 0.020
PEE C12 C11 single 1.524 0.020
PEE H111 C11 single 1.092 0.020
PEE H112 C11 single 1.092 0.020
PEE C13 C12 single 1.524 0.020
PEE H121 C12 single 1.092 0.020
PEE H122 C12 single 1.092 0.020
PEE C14 C13 single 1.524 0.020
PEE H131 C13 single 1.092 0.020
PEE H132 C13 single 1.092 0.020
PEE C15 C14 single 1.524 0.020
PEE H141 C14 single 1.092 0.020
PEE H142 C14 single 1.092 0.020
PEE C16 C15 single 1.524 0.020
PEE H151 C15 single 1.092 0.020
PEE H152 C15 single 1.092 0.020
PEE C17 C16 single 1.524 0.020
PEE H161 C16 single 1.092 0.020
PEE H162 C16 single 1.092 0.020
PEE C18 C17 single 1.524 0.020
PEE H171 C17 single 1.092 0.020
PEE H172 C17 single 1.092 0.020
PEE C19 C18 single 1.524 0.020
PEE H181 C18 single 1.092 0.020
PEE H182 C18 single 1.092 0.020
PEE C20 C19 single 1.524 0.020
PEE H191 C19 single 1.092 0.020
PEE H192 C19 single 1.092 0.020
PEE C21 C20 single 1.524 0.020
PEE H201 C20 single 1.092 0.020
PEE H202 C20 single 1.092 0.020
PEE C22 C21 single 1.524 0.020
PEE H211 C21 single 1.092 0.020
PEE H212 C21 single 1.092 0.020
PEE C23 C22 single 1.524 0.020
PEE H221 C22 single 1.092 0.020
PEE H222 C22 single 1.092 0.020
PEE C24 C23 single 1.524 0.020
PEE H231 C23 single 1.092 0.020
PEE H232 C23 single 1.092 0.020
PEE C25 C24 single 1.524 0.020
PEE H241 C24 single 1.092 0.020
PEE H242 C24 single 1.092 0.020
PEE C26 C25 single 1.524 0.020
PEE H251 C25 single 1.092 0.020
PEE H252 C25 single 1.092 0.020
PEE C27 C26 single 1.513 0.020
PEE H261 C26 single 1.092 0.020
PEE H262 C26 single 1.092 0.020
PEE H271 C27 single 1.059 0.020
PEE H272 C27 single 1.059 0.020
PEE H273 C27 single 1.059 0.020
PEE C31 C30 single 1.510 0.020
PEE O5 C30 deloc 1.220 0.020
PEE C30 O3 deloc 1.454 0.020
PEE C32 C31 single 1.524 0.020
PEE H311 C31 single 1.092 0.020
PEE H312 C31 single 1.092 0.020
PEE C33 C32 single 1.524 0.020
PEE H321 C32 single 1.092 0.020
PEE H322 C32 single 1.092 0.020
PEE C34 C33 single 1.524 0.020
PEE H331 C33 single 1.092 0.020
PEE H332 C33 single 1.092 0.020
PEE C35 C34 single 1.524 0.020
PEE H341 C34 single 1.092 0.020
PEE H342 C34 single 1.092 0.020
PEE C36 C35 single 1.524 0.020
PEE H351 C35 single 1.092 0.020
PEE H352 C35 single 1.092 0.020
PEE C37 C36 single 1.524 0.020
PEE H361 C36 single 1.092 0.020
PEE H362 C36 single 1.092 0.020
PEE C38 C37 single 1.524 0.020
PEE H371 C37 single 1.092 0.020
PEE H372 C37 single 1.092 0.020
PEE C39 C38 single 1.524 0.020
PEE H381 C38 single 1.092 0.020
PEE H382 C38 single 1.092 0.020
PEE C40 C39 single 1.524 0.020
PEE H391 C39 single 1.092 0.020
PEE H392 C39 single 1.092 0.020
PEE C41 C40 single 1.524 0.020
PEE H401 C40 single 1.092 0.020
PEE H402 C40 single 1.092 0.020
PEE C42 C41 single 1.524 0.020
PEE H411 C41 single 1.092 0.020
PEE H412 C41 single 1.092 0.020
PEE C43 C42 single 1.524 0.020
PEE H421 C42 single 1.092 0.020
PEE H422 C42 single 1.092 0.020
PEE C44 C43 single 1.524 0.020
PEE H431 C43 single 1.092 0.020
PEE H432 C43 single 1.092 0.020
PEE C45 C44 single 1.524 0.020
PEE H441 C44 single 1.092 0.020
PEE H442 C44 single 1.092 0.020
PEE C46 C45 single 1.524 0.020
PEE H451 C45 single 1.092 0.020
PEE H452 C45 single 1.092 0.020
PEE C47 C46 single 1.513 0.020
PEE H461 C46 single 1.092 0.020
PEE H462 C46 single 1.092 0.020
PEE H471 C47 single 1.059 0.020
PEE H472 C47 single 1.059 0.020
PEE H473 C47 single 1.059 0.020
PEE O1P P deloc 1.510 0.020
PEE P O2P deloc 1.510 0.020
PEE O3P P single 1.610 0.020
PEE 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
PEE O2P P O1P 119.900 3.000
PEE O2P P O4P 108.200 3.000
PEE O2P P O3P 108.200 3.000
PEE O1P P O4P 108.200 3.000
PEE O1P P O3P 108.200 3.000
PEE O4P P O3P 102.600 3.000
PEE P O4P C4 120.500 3.000
PEE O4P C4 H41 109.470 3.000
PEE O4P C4 H42 109.470 3.000
PEE O4P C4 C5 109.470 3.000
PEE H41 C4 H42 107.900 3.000
PEE H41 C4 C5 109.470 3.000
PEE H42 C4 C5 109.470 3.000
PEE C4 C5 H51 109.470 3.000
PEE C4 C5 H52 109.470 3.000
PEE C4 C5 N 110.000 3.000
PEE H51 C5 H52 107.900 3.000
PEE H51 C5 N 109.470 3.000
PEE H52 C5 N 109.470 3.000
PEE C5 N HN3 109.470 3.000
PEE C5 N HN2 109.470 3.000
PEE C5 N HN1 109.470 3.000
PEE HN3 N HN2 109.470 3.000
PEE HN3 N HN1 109.470 3.000
PEE HN2 N HN1 109.470 3.000
PEE P O3P C1 120.500 3.000
PEE O3P C1 H11 109.470 3.000
PEE O3P C1 H12 109.470 3.000
PEE O3P C1 C2 109.470 3.000
PEE H11 C1 H12 107.900 3.000
PEE H11 C1 C2 109.470 3.000
PEE H12 C1 C2 109.470 3.000
PEE C1 C2 H2 108.340 3.000
PEE C1 C2 O2 109.470 3.000
PEE C1 C2 C3 109.470 3.000
PEE H2 C2 O2 109.470 3.000
PEE H2 C2 C3 108.340 3.000
PEE O2 C2 C3 109.470 3.000
PEE C2 O2 C10 111.800 3.000
PEE O2 C10 O4 119.000 3.000
PEE O2 C10 C11 120.000 3.000
PEE O4 C10 C11 120.500 3.000
PEE C10 C11 H111 109.470 3.000
PEE C10 C11 H112 109.470 3.000
PEE C10 C11 C12 109.470 3.000
PEE H111 C11 H112 107.900 3.000
PEE H111 C11 C12 109.470 3.000
PEE H112 C11 C12 109.470 3.000
PEE C11 C12 H121 109.470 3.000
PEE C11 C12 H122 109.470 3.000
PEE C11 C12 C13 111.000 3.000
PEE H121 C12 H122 107.900 3.000
PEE H121 C12 C13 109.470 3.000
PEE H122 C12 C13 109.470 3.000
PEE C12 C13 H131 109.470 3.000
PEE C12 C13 H132 109.470 3.000
PEE C12 C13 C14 111.000 3.000
PEE H131 C13 H132 107.900 3.000
PEE H131 C13 C14 109.470 3.000
PEE H132 C13 C14 109.470 3.000
PEE C13 C14 H141 109.470 3.000
PEE C13 C14 H142 109.470 3.000
PEE C13 C14 C15 111.000 3.000
PEE H141 C14 H142 107.900 3.000
PEE H141 C14 C15 109.470 3.000
PEE H142 C14 C15 109.470 3.000
PEE C14 C15 H151 109.470 3.000
PEE C14 C15 H152 109.470 3.000
PEE C14 C15 C16 111.000 3.000
PEE H151 C15 H152 107.900 3.000
PEE H151 C15 C16 109.470 3.000
PEE H152 C15 C16 109.470 3.000
PEE C15 C16 H161 109.470 3.000
PEE C15 C16 H162 109.470 3.000
PEE C15 C16 C17 111.000 3.000
PEE H161 C16 H162 107.900 3.000
PEE H161 C16 C17 109.470 3.000
PEE H162 C16 C17 109.470 3.000
PEE C16 C17 H171 109.470 3.000
PEE C16 C17 H172 109.470 3.000
PEE C16 C17 C18 111.000 3.000
PEE H171 C17 H172 107.900 3.000
PEE H171 C17 C18 109.470 3.000
PEE H172 C17 C18 109.470 3.000
PEE C17 C18 H181 109.470 3.000
PEE C17 C18 H182 109.470 3.000
PEE C17 C18 C19 111.000 3.000
PEE H181 C18 H182 107.900 3.000
PEE H181 C18 C19 109.470 3.000
PEE H182 C18 C19 109.470 3.000
PEE C18 C19 H191 109.470 3.000
PEE C18 C19 H192 109.470 3.000
PEE C18 C19 C20 111.000 3.000
PEE H191 C19 H192 107.900 3.000
PEE H191 C19 C20 109.470 3.000
PEE H192 C19 C20 109.470 3.000
PEE C19 C20 H201 109.470 3.000
PEE C19 C20 H202 109.470 3.000
PEE C19 C20 C21 111.000 3.000
PEE H201 C20 H202 107.900 3.000
PEE H201 C20 C21 109.470 3.000
PEE H202 C20 C21 109.470 3.000
PEE C20 C21 H211 109.470 3.000
PEE C20 C21 H212 109.470 3.000
PEE C20 C21 C22 111.000 3.000
PEE H211 C21 H212 107.900 3.000
PEE H211 C21 C22 109.470 3.000
PEE H212 C21 C22 109.470 3.000
PEE C21 C22 H221 109.470 3.000
PEE C21 C22 H222 109.470 3.000
PEE C21 C22 C23 111.000 3.000
PEE H221 C22 H222 107.900 3.000
PEE H221 C22 C23 109.470 3.000
PEE H222 C22 C23 109.470 3.000
PEE C22 C23 H231 109.470 3.000
PEE C22 C23 H232 109.470 3.000
PEE C22 C23 C24 111.000 3.000
PEE H231 C23 H232 107.900 3.000
PEE H231 C23 C24 109.470 3.000
PEE H232 C23 C24 109.470 3.000
PEE C23 C24 H241 109.470 3.000
PEE C23 C24 H242 109.470 3.000
PEE C23 C24 C25 111.000 3.000
PEE H241 C24 H242 107.900 3.000
PEE H241 C24 C25 109.470 3.000
PEE H242 C24 C25 109.470 3.000
PEE C24 C25 H251 109.470 3.000
PEE C24 C25 H252 109.470 3.000
PEE C24 C25 C26 111.000 3.000
PEE H251 C25 H252 107.900 3.000
PEE H251 C25 C26 109.470 3.000
PEE H252 C25 C26 109.470 3.000
PEE C25 C26 H261 109.470 3.000
PEE C25 C26 H262 109.470 3.000
PEE C25 C26 C27 111.000 3.000
PEE H261 C26 H262 107.900 3.000
PEE H261 C26 C27 109.470 3.000
PEE H262 C26 C27 109.470 3.000
PEE C26 C27 H273 109.470 3.000
PEE C26 C27 H272 109.470 3.000
PEE C26 C27 H271 109.470 3.000
PEE H273 C27 H272 109.470 3.000
PEE H273 C27 H271 109.470 3.000
PEE H272 C27 H271 109.470 3.000
PEE C2 C3 H31 109.470 3.000
PEE C2 C3 H32 109.470 3.000
PEE C2 C3 O3 109.470 3.000
PEE H31 C3 H32 107.900 3.000
PEE H31 C3 O3 109.470 3.000
PEE H32 C3 O3 109.470 3.000
PEE C3 O3 C30 120.000 3.000
PEE O3 C30 O5 119.000 3.000
PEE O3 C30 C31 120.000 3.000
PEE O5 C30 C31 120.500 3.000
PEE C30 C31 H311 109.470 3.000
PEE C30 C31 H312 109.470 3.000
PEE C30 C31 C32 109.470 3.000
PEE H311 C31 H312 107.900 3.000
PEE H311 C31 C32 109.470 3.000
PEE H312 C31 C32 109.470 3.000
PEE C31 C32 H321 109.470 3.000
PEE C31 C32 H322 109.470 3.000
PEE C31 C32 C33 111.000 3.000
PEE H321 C32 H322 107.900 3.000
PEE H321 C32 C33 109.470 3.000
PEE H322 C32 C33 109.470 3.000
PEE C32 C33 H331 109.470 3.000
PEE C32 C33 H332 109.470 3.000
PEE C32 C33 C34 111.000 3.000
PEE H331 C33 H332 107.900 3.000
PEE H331 C33 C34 109.470 3.000
PEE H332 C33 C34 109.470 3.000
PEE C33 C34 H341 109.470 3.000
PEE C33 C34 H342 109.470 3.000
PEE C33 C34 C35 111.000 3.000
PEE H341 C34 H342 107.900 3.000
PEE H341 C34 C35 109.470 3.000
PEE H342 C34 C35 109.470 3.000
PEE C34 C35 H351 109.470 3.000
PEE C34 C35 H352 109.470 3.000
PEE C34 C35 C36 111.000 3.000
PEE H351 C35 H352 107.900 3.000
PEE H351 C35 C36 109.470 3.000
PEE H352 C35 C36 109.470 3.000
PEE C35 C36 H361 109.470 3.000
PEE C35 C36 H362 109.470 3.000
PEE C35 C36 C37 111.000 3.000
PEE H361 C36 H362 107.900 3.000
PEE H361 C36 C37 109.470 3.000
PEE H362 C36 C37 109.470 3.000
PEE C36 C37 H371 109.470 3.000
PEE C36 C37 H372 109.470 3.000
PEE C36 C37 C38 111.000 3.000
PEE H371 C37 H372 107.900 3.000
PEE H371 C37 C38 109.470 3.000
PEE H372 C37 C38 109.470 3.000
PEE C37 C38 H381 109.470 3.000
PEE C37 C38 H382 109.470 3.000
PEE C37 C38 C39 111.000 3.000
PEE H381 C38 H382 107.900 3.000
PEE H381 C38 C39 109.470 3.000
PEE H382 C38 C39 109.470 3.000
PEE C38 C39 H391 109.470 3.000
PEE C38 C39 H392 109.470 3.000
PEE C38 C39 C40 111.000 3.000
PEE H391 C39 H392 107.900 3.000
PEE H391 C39 C40 109.470 3.000
PEE H392 C39 C40 109.470 3.000
PEE C39 C40 H401 109.470 3.000
PEE C39 C40 H402 109.470 3.000
PEE C39 C40 C41 111.000 3.000
PEE H401 C40 H402 107.900 3.000
PEE H401 C40 C41 109.470 3.000
PEE H402 C40 C41 109.470 3.000
PEE C40 C41 H411 109.470 3.000
PEE C40 C41 H412 109.470 3.000
PEE C40 C41 C42 111.000 3.000
PEE H411 C41 H412 107.900 3.000
PEE H411 C41 C42 109.470 3.000
PEE H412 C41 C42 109.470 3.000
PEE C41 C42 H421 109.470 3.000
PEE C41 C42 H422 109.470 3.000
PEE C41 C42 C43 111.000 3.000
PEE H421 C42 H422 107.900 3.000
PEE H421 C42 C43 109.470 3.000
PEE H422 C42 C43 109.470 3.000
PEE C42 C43 H431 109.470 3.000
PEE C42 C43 H432 109.470 3.000
PEE C42 C43 C44 111.000 3.000
PEE H431 C43 H432 107.900 3.000
PEE H431 C43 C44 109.470 3.000
PEE H432 C43 C44 109.470 3.000
PEE C43 C44 H441 109.470 3.000
PEE C43 C44 H442 109.470 3.000
PEE C43 C44 C45 111.000 3.000
PEE H441 C44 H442 107.900 3.000
PEE H441 C44 C45 109.470 3.000
PEE H442 C44 C45 109.470 3.000
PEE C44 C45 H451 109.470 3.000
PEE C44 C45 H452 109.470 3.000
PEE C44 C45 C46 111.000 3.000
PEE H451 C45 H452 107.900 3.000
PEE H451 C45 C46 109.470 3.000
PEE H452 C45 C46 109.470 3.000
PEE C45 C46 H461 109.470 3.000
PEE C45 C46 H462 109.470 3.000
PEE C45 C46 C47 111.000 3.000
PEE H461 C46 H462 107.900 3.000
PEE H461 C46 C47 109.470 3.000
PEE H462 C46 C47 109.470 3.000
PEE C46 C47 H473 109.470 3.000
PEE C46 C47 H472 109.470 3.000
PEE C46 C47 H471 109.470 3.000
PEE H473 C47 H472 109.470 3.000
PEE H473 C47 H471 109.470 3.000
PEE H472 C47 H471 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
PEE var_1 O2P P O4P C4 -54.928 20.000 1
PEE var_2 P O4P C4 C5 -179.988 20.000 1
PEE var_3 O4P C4 C5 N 64.953 20.000 3
PEE var_4 C4 C5 N HN1 59.974 20.000 1
PEE var_5 O2P P O3P C1 54.997 20.000 1
PEE var_6 P O3P C1 C2 179.983 20.000 1
PEE var_7 O3P C1 C2 C3 55.015 20.000 3
PEE var_8 C1 C2 O2 C10 -88.943 20.000 1
PEE var_9 C2 O2 C10 C11 179.965 20.000 1
PEE var_10 O2 C10 C11 C12 179.993 20.000 3
PEE var_11 C10 C11 C12 C13 -179.989 20.000 3
PEE var_12 C11 C12 C13 C14 -179.990 20.000 3
PEE var_13 C12 C13 C14 C15 180.000 20.000 3
PEE var_14 C13 C14 C15 C16 -179.962 20.000 3
PEE var_15 C14 C15 C16 C17 -179.962 20.000 3
PEE var_16 C15 C16 C17 C18 180.000 20.000 3
PEE var_17 C16 C17 C18 C19 180.000 20.000 3
PEE var_18 C17 C18 C19 C20 180.000 20.000 3
PEE var_19 C18 C19 C20 C21 180.000 20.000 3
PEE var_20 C19 C20 C21 C22 180.000 20.000 3
PEE var_21 C20 C21 C22 C23 180.000 20.000 3
PEE var_22 C21 C22 C23 C24 179.990 20.000 3
PEE var_23 C22 C23 C24 C25 179.961 20.000 3
PEE var_24 C23 C24 C25 C26 179.972 20.000 3
PEE var_25 C24 C25 C26 C27 180.000 20.000 3
PEE var_26 C25 C26 C27 H271 -179.964 20.000 3
PEE var_27 C1 C2 C3 O3 -55.015 20.000 3
PEE var_28 C2 C3 O3 C30 -179.998 20.000 1
PEE var_29 C3 O3 C30 C31 179.979 20.000 1
PEE var_30 O3 C30 C31 C32 -179.978 20.000 3
PEE var_31 C30 C31 C32 C33 -179.965 20.000 3
PEE var_32 C31 C32 C33 C34 180.000 20.000 3
PEE var_33 C32 C33 C34 C35 179.981 20.000 3
PEE var_34 C33 C34 C35 C36 179.981 20.000 3
PEE var_35 C34 C35 C36 C37 180.000 20.000 3
PEE var_36 C35 C36 C37 C38 -179.965 20.000 3
PEE var_37 C36 C37 C38 C39 180.000 20.000 3
PEE var_38 C37 C38 C39 C40 179.950 20.000 3
PEE var_39 C38 C39 C40 C41 179.985 20.000 3
PEE var_40 C39 C40 C41 C42 -179.965 20.000 3
PEE var_41 C40 C41 C42 C43 -179.965 20.000 3
PEE var_42 C41 C42 C43 C44 -180.000 20.000 3
PEE var_43 C42 C43 C44 C45 179.981 20.000 3
PEE var_44 C43 C44 C45 C46 179.981 20.000 3
PEE var_45 C44 C45 C46 C47 180.000 20.000 3
PEE var_46 C45 C46 C47 H471 -179.959 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
PEE chir_01 C2 C1 C3 O2 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
PEE plan-1 C10 0.020
PEE plan-1 C11 0.020
PEE plan-1 O4 0.020
PEE plan-1 O2 0.020
PEE plan-2 C30 0.020
PEE plan-2 C31 0.020
PEE plan-2 O5 0.020
PEE plan-2 O3 0.020
# ------------------------------------------------------
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