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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
PEK PEK '"(1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PH' non-polymer 130 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEK
#
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
PEK O14 O OP -0.500 0.000 0.000 0.000
PEK P P P 0.000 -0.955 0.539 -0.998
PEK O13 O OP -0.500 -0.381 1.753 -1.626
PEK O12 O O2 0.000 -1.233 -0.571 -2.130
PEK C04 C CH2 0.000 0.027 -0.863 -2.739
PEK H041 H H 0.000 0.717 -1.242 -1.983
PEK H042 H H 0.000 0.437 0.048 -3.181
PEK C05 C CH2 0.000 -0.167 -1.917 -3.831
PEK H051 H H 0.000 -0.576 -2.828 -3.387
PEK H052 H H 0.000 0.796 -2.141 -4.295
PEK N N NH2 0.000 -1.095 -1.406 -4.847
PEK HN2 H H 0.000 -1.497 -0.480 -4.754
PEK HN1 H H 0.000 -1.341 -1.975 -5.648
PEK O11 O O2 0.000 -2.339 0.915 -0.267
PEK C03 C CH2 0.000 -2.029 1.900 0.721
PEK H031 H H 0.000 -1.593 2.776 0.237
PEK H032 H H 0.000 -1.313 1.485 1.434
PEK C02 C CH1 0.000 -3.308 2.305 1.457
PEK H02 H H 0.000 -3.059 3.082 2.193
PEK C01 C CH2 0.000 -4.311 2.884 0.456
PEK H011 H H 0.000 -3.857 3.767 0.000
PEK H012 H H 0.000 -5.204 3.180 1.009
PEK O03 O O2 -0.500 -4.685 1.904 -0.614
PEK C21 C C 0.000 -5.490 2.172 -1.533
PEK C22 C CH2 0.000 -5.817 1.134 -2.575
PEK H221 H H 0.000 -6.251 0.256 -2.091
PEK H222 H H 0.000 -4.904 0.844 -3.099
PEK C23 C CH2 0.000 -6.819 1.714 -3.575
PEK H231 H H 0.000 -6.384 2.592 -4.058
PEK H232 H H 0.000 -7.732 2.004 -3.050
PEK C24 C CH2 0.000 -7.152 0.660 -4.633
PEK H241 H H 0.000 -7.586 -0.217 -4.149
PEK H242 H H 0.000 -6.238 0.370 -5.157
PEK C25 C CH2 0.000 -8.152 1.239 -5.634
PEK H251 H H 0.000 -7.717 2.117 -6.116
PEK H252 H H 0.000 -9.065 1.529 -5.108
PEK C26 C CH2 0.000 -8.485 0.186 -6.692
PEK H261 H H 0.000 -8.918 -0.691 -6.207
PEK H262 H H 0.000 -7.571 -0.103 -7.215
PEK C27 C CH2 0.000 -9.487 0.765 -7.693
PEK H271 H H 0.000 -9.052 1.643 -8.176
PEK H272 H H 0.000 -10.399 1.055 -7.167
PEK C28 C CH2 0.000 -9.819 -0.289 -8.751
PEK H281 H H 0.000 -10.253 -1.166 -8.266
PEK H282 H H 0.000 -8.906 -0.578 -9.275
PEK C29 C CH2 0.000 -10.821 0.290 -9.751
PEK H291 H H 0.000 -10.386 1.168 -10.233
PEK H292 H H 0.000 -11.733 0.580 -9.225
PEK C30 C CH2 0.000 -11.153 -0.762 -10.809
PEK H301 H H 0.000 -11.586 -1.639 -10.324
PEK H302 H H 0.000 -10.240 -1.051 -11.333
PEK C31 C CH2 0.000 -12.155 -0.183 -11.809
PEK H311 H H 0.000 -11.720 0.694 -12.291
PEK H312 H H 0.000 -13.067 0.106 -11.283
PEK C32 C CH2 0.000 -12.487 -1.237 -12.867
PEK H321 H H 0.000 -12.921 -2.114 -12.382
PEK H322 H H 0.000 -11.574 -1.526 -13.391
PEK C33 C CH2 0.000 -13.490 -0.657 -13.868
PEK H331 H H 0.000 -13.054 0.220 -14.351
PEK H332 H H 0.000 -14.402 -0.367 -13.342
PEK C34 C CH2 0.000 -13.822 -1.711 -14.926
PEK H341 H H 0.000 -14.255 -2.588 -14.441
PEK H342 H H 0.000 -12.908 -2.000 -15.450
PEK C35 C CH2 0.000 -14.824 -1.131 -15.926
PEK H351 H H 0.000 -14.389 -0.254 -16.409
PEK H352 H H 0.000 -15.736 -0.841 -15.400
PEK C36 C CH2 0.000 -15.156 -2.185 -16.984
PEK H361 H H 0.000 -15.590 -3.063 -16.500
PEK H362 H H 0.000 -14.243 -2.475 -17.508
PEK C37 C CH2 0.000 -16.158 -1.605 -17.984
PEK H371 H H 0.000 -15.723 -0.727 -18.467
PEK H372 H H 0.000 -17.070 -1.315 -17.459
PEK C38 C CH3 0.000 -16.490 -2.659 -19.042
PEK H383 H H 0.000 -15.606 -2.942 -19.554
PEK H382 H H 0.000 -16.912 -3.513 -18.576
PEK H381 H H 0.000 -17.185 -2.261 -19.737
PEK O04 O O -0.500 -6.023 3.302 -1.587
PEK O01 O O2 -0.500 -3.863 1.116 2.185
PEK C1 C C 0.000 -3.533 0.820 3.355
PEK O02 O O -0.500 -2.705 1.527 3.971
PEK C2 C CH2 0.000 -4.133 -0.390 4.023
PEK H21 H H 0.000 -3.889 -1.283 3.444
PEK H22 H H 0.000 -5.218 -0.276 4.074
PEK C3 C CH2 0.000 -3.565 -0.526 5.437
PEK H31 H H 0.000 -3.810 0.368 6.014
PEK H32 H H 0.000 -2.480 -0.637 5.384
PEK C4 C CH2 0.000 -4.174 -1.755 6.115
PEK H41 H H 0.000 -3.929 -2.648 5.536
PEK H42 H H 0.000 -5.259 -1.642 6.166
PEK C5 C C1 0.000 -3.615 -1.889 7.508
PEK H5 H H 0.000 -2.549 -1.891 7.663
PEK C6 C C1 0.000 -4.426 -2.002 8.532
PEK H6 H H 0.000 -4.034 -1.979 9.535
PEK C7 C CH2 0.000 -5.906 -2.166 8.305
PEK H71 H H 0.000 -6.097 -2.303 7.238
PEK H72 H H 0.000 -6.428 -1.273 8.654
PEK C8 C C1 0.000 -6.400 -3.369 9.065
PEK H8 H H 0.000 -5.916 -4.323 8.938
PEK C9 C C1 0.000 -7.420 -3.256 9.879
PEK H9 H H 0.000 -7.699 -4.082 10.511
PEK C10 C CH2 0.000 -8.201 -1.969 9.933
PEK H101 H H 0.000 -7.862 -1.304 9.136
PEK H102 H H 0.000 -8.042 -1.487 10.900
PEK C11 C C1 0.000 -9.668 -2.265 9.753
PEK H11 H H 0.000 -10.001 -2.839 8.905
PEK C12 C C1 0.000 -10.538 -1.823 10.628
PEK H12 H H 0.000 -11.576 -2.096 10.541
PEK C13 C CH2 0.000 -10.085 -0.933 11.756
PEK H131 H H 0.000 -9.036 -0.669 11.613
PEK H132 H H 0.000 -10.200 -1.462 12.705
PEK C14 C C1 0.000 -10.922 0.319 11.775
PEK H14 H H 0.000 -11.032 0.906 10.878
PEK C15 C C1 0.000 -11.515 0.696 12.880
PEK H15 H H 0.000 -12.206 1.521 12.865
PEK C16 C CH2 0.000 -11.231 -0.027 14.171
PEK H161 H H 0.000 -10.419 -0.741 14.017
PEK H162 H H 0.000 -12.127 -0.561 14.494
PEK C17 C CH2 0.000 -10.825 0.987 15.244
PEK H171 H H 0.000 -11.637 1.700 15.396
PEK H172 H H 0.000 -9.929 1.520 14.919
PEK C18 C CH2 0.000 -10.536 0.252 16.555
PEK H181 H H 0.000 -9.724 -0.461 16.401
PEK H182 H H 0.000 -11.432 -0.282 16.877
PEK C19 C CH2 0.000 -10.130 1.266 17.628
PEK H191 H H 0.000 -10.943 1.979 17.780
PEK H192 H H 0.000 -9.235 1.800 17.303
PEK C20 C CH3 0.000 -9.842 0.532 18.939
PEK H203 H H 0.000 -10.710 0.012 19.256
PEK H202 H H 0.000 -9.053 -0.162 18.794
PEK H201 H H 0.000 -9.560 1.231 19.685
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
PEK O14 n/a P START
PEK P O14 O11 .
PEK O13 P . .
PEK O12 P C04 .
PEK C04 O12 C05 .
PEK H041 C04 . .
PEK H042 C04 . .
PEK C05 C04 N .
PEK H051 C05 . .
PEK H052 C05 . .
PEK N C05 HN1 .
PEK HN2 N . .
PEK HN1 N . .
PEK O11 P C03 .
PEK C03 O11 C02 .
PEK H031 C03 . .
PEK H032 C03 . .
PEK C02 C03 O01 .
PEK H02 C02 . .
PEK C01 C02 O03 .
PEK H011 C01 . .
PEK H012 C01 . .
PEK O03 C01 C21 .
PEK C21 O03 O04 .
PEK C22 C21 C23 .
PEK H221 C22 . .
PEK H222 C22 . .
PEK C23 C22 C24 .
PEK H231 C23 . .
PEK H232 C23 . .
PEK C24 C23 C25 .
PEK H241 C24 . .
PEK H242 C24 . .
PEK C25 C24 C26 .
PEK H251 C25 . .
PEK H252 C25 . .
PEK C26 C25 C27 .
PEK H261 C26 . .
PEK H262 C26 . .
PEK C27 C26 C28 .
PEK H271 C27 . .
PEK H272 C27 . .
PEK C28 C27 C29 .
PEK H281 C28 . .
PEK H282 C28 . .
PEK C29 C28 C30 .
PEK H291 C29 . .
PEK H292 C29 . .
PEK C30 C29 C31 .
PEK H301 C30 . .
PEK H302 C30 . .
PEK C31 C30 C32 .
PEK H311 C31 . .
PEK H312 C31 . .
PEK C32 C31 C33 .
PEK H321 C32 . .
PEK H322 C32 . .
PEK C33 C32 C34 .
PEK H331 C33 . .
PEK H332 C33 . .
PEK C34 C33 C35 .
PEK H341 C34 . .
PEK H342 C34 . .
PEK C35 C34 C36 .
PEK H351 C35 . .
PEK H352 C35 . .
PEK C36 C35 C37 .
PEK H361 C36 . .
PEK H362 C36 . .
PEK C37 C36 C38 .
PEK H371 C37 . .
PEK H372 C37 . .
PEK C38 C37 H381 .
PEK H383 C38 . .
PEK H382 C38 . .
PEK H381 C38 . .
PEK O04 C21 . .
PEK O01 C02 C1 .
PEK C1 O01 C2 .
PEK O02 C1 . .
PEK C2 C1 C3 .
PEK H21 C2 . .
PEK H22 C2 . .
PEK C3 C2 C4 .
PEK H31 C3 . .
PEK H32 C3 . .
PEK C4 C3 C5 .
PEK H41 C4 . .
PEK H42 C4 . .
PEK C5 C4 C6 .
PEK H5 C5 . .
PEK C6 C5 C7 .
PEK H6 C6 . .
PEK C7 C6 C8 .
PEK H71 C7 . .
PEK H72 C7 . .
PEK C8 C7 C9 .
PEK H8 C8 . .
PEK C9 C8 C10 .
PEK H9 C9 . .
PEK C10 C9 C11 .
PEK H101 C10 . .
PEK H102 C10 . .
PEK C11 C10 C12 .
PEK H11 C11 . .
PEK C12 C11 C13 .
PEK H12 C12 . .
PEK C13 C12 C14 .
PEK H131 C13 . .
PEK H132 C13 . .
PEK C14 C13 C15 .
PEK H14 C14 . .
PEK C15 C14 C16 .
PEK H15 C15 . .
PEK C16 C15 C17 .
PEK H161 C16 . .
PEK H162 C16 . .
PEK C17 C16 C18 .
PEK H171 C17 . .
PEK H172 C17 . .
PEK C18 C17 C19 .
PEK H181 C18 . .
PEK H182 C18 . .
PEK C19 C18 C20 .
PEK H191 C19 . .
PEK H192 C19 . .
PEK C20 C19 H201 .
PEK H203 C20 . .
PEK H202 C20 . .
PEK H201 C20 . 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
PEK O11 P single 1.610 0.020
PEK O12 P single 1.610 0.020
PEK O13 P deloc 1.510 0.020
PEK P O14 deloc 1.510 0.020
PEK N C05 single 1.450 0.020
PEK HN1 N single 1.010 0.020
PEK HN2 N single 1.010 0.020
PEK C01 C02 single 1.524 0.020
PEK O03 C01 single 1.426 0.020
PEK H011 C01 single 1.092 0.020
PEK H012 C01 single 1.092 0.020
PEK C02 C03 single 1.524 0.020
PEK O01 C02 single 1.426 0.020
PEK H02 C02 single 1.099 0.020
PEK C03 O11 single 1.426 0.020
PEK H031 C03 single 1.092 0.020
PEK H032 C03 single 1.092 0.020
PEK C05 C04 single 1.524 0.020
PEK C04 O12 single 1.426 0.020
PEK H041 C04 single 1.092 0.020
PEK H042 C04 single 1.092 0.020
PEK H051 C05 single 1.092 0.020
PEK H052 C05 single 1.092 0.020
PEK C1 O01 deloc 1.454 0.020
PEK O02 C1 deloc 1.220 0.020
PEK C21 O03 deloc 1.454 0.020
PEK O04 C21 deloc 1.220 0.020
PEK C2 C1 single 1.510 0.020
PEK C3 C2 single 1.524 0.020
PEK H21 C2 single 1.092 0.020
PEK H22 C2 single 1.092 0.020
PEK C4 C3 single 1.524 0.020
PEK H31 C3 single 1.092 0.020
PEK H32 C3 single 1.092 0.020
PEK C5 C4 single 1.510 0.020
PEK H41 C4 single 1.092 0.020
PEK H42 C4 single 1.092 0.020
PEK C6 C5 double 1.330 0.020
PEK H5 C5 single 1.077 0.020
PEK C7 C6 single 1.510 0.020
PEK H6 C6 single 1.077 0.020
PEK C8 C7 single 1.510 0.020
PEK H71 C7 single 1.092 0.020
PEK H72 C7 single 1.092 0.020
PEK C9 C8 double 1.330 0.020
PEK H8 C8 single 1.077 0.020
PEK C10 C9 single 1.510 0.020
PEK H9 C9 single 1.077 0.020
PEK C11 C10 single 1.510 0.020
PEK H101 C10 single 1.092 0.020
PEK H102 C10 single 1.092 0.020
PEK C12 C11 double 1.330 0.020
PEK H11 C11 single 1.077 0.020
PEK C13 C12 single 1.510 0.020
PEK H12 C12 single 1.077 0.020
PEK C14 C13 single 1.510 0.020
PEK H131 C13 single 1.092 0.020
PEK H132 C13 single 1.092 0.020
PEK C15 C14 double 1.330 0.020
PEK H14 C14 single 1.077 0.020
PEK C16 C15 single 1.510 0.020
PEK H15 C15 single 1.077 0.020
PEK C17 C16 single 1.524 0.020
PEK H161 C16 single 1.092 0.020
PEK H162 C16 single 1.092 0.020
PEK C18 C17 single 1.524 0.020
PEK H171 C17 single 1.092 0.020
PEK H172 C17 single 1.092 0.020
PEK C19 C18 single 1.524 0.020
PEK H181 C18 single 1.092 0.020
PEK H182 C18 single 1.092 0.020
PEK C20 C19 single 1.513 0.020
PEK H191 C19 single 1.092 0.020
PEK H192 C19 single 1.092 0.020
PEK H201 C20 single 1.059 0.020
PEK H202 C20 single 1.059 0.020
PEK H203 C20 single 1.059 0.020
PEK C22 C21 single 1.510 0.020
PEK C23 C22 single 1.524 0.020
PEK H221 C22 single 1.092 0.020
PEK H222 C22 single 1.092 0.020
PEK C24 C23 single 1.524 0.020
PEK H231 C23 single 1.092 0.020
PEK H232 C23 single 1.092 0.020
PEK C25 C24 single 1.524 0.020
PEK H241 C24 single 1.092 0.020
PEK H242 C24 single 1.092 0.020
PEK C26 C25 single 1.524 0.020
PEK H251 C25 single 1.092 0.020
PEK H252 C25 single 1.092 0.020
PEK C27 C26 single 1.524 0.020
PEK H261 C26 single 1.092 0.020
PEK H262 C26 single 1.092 0.020
PEK C28 C27 single 1.524 0.020
PEK H271 C27 single 1.092 0.020
PEK H272 C27 single 1.092 0.020
PEK C29 C28 single 1.524 0.020
PEK H281 C28 single 1.092 0.020
PEK H282 C28 single 1.092 0.020
PEK C30 C29 single 1.524 0.020
PEK H291 C29 single 1.092 0.020
PEK H292 C29 single 1.092 0.020
PEK C31 C30 single 1.524 0.020
PEK H301 C30 single 1.092 0.020
PEK H302 C30 single 1.092 0.020
PEK C32 C31 single 1.524 0.020
PEK H311 C31 single 1.092 0.020
PEK H312 C31 single 1.092 0.020
PEK C33 C32 single 1.524 0.020
PEK H321 C32 single 1.092 0.020
PEK H322 C32 single 1.092 0.020
PEK C34 C33 single 1.524 0.020
PEK H331 C33 single 1.092 0.020
PEK H332 C33 single 1.092 0.020
PEK C35 C34 single 1.524 0.020
PEK H341 C34 single 1.092 0.020
PEK H342 C34 single 1.092 0.020
PEK C36 C35 single 1.524 0.020
PEK H351 C35 single 1.092 0.020
PEK H352 C35 single 1.092 0.020
PEK C37 C36 single 1.524 0.020
PEK H361 C36 single 1.092 0.020
PEK H362 C36 single 1.092 0.020
PEK C38 C37 single 1.513 0.020
PEK H371 C37 single 1.092 0.020
PEK H372 C37 single 1.092 0.020
PEK H381 C38 single 1.059 0.020
PEK H382 C38 single 1.059 0.020
PEK H383 C38 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
PEK O14 P O13 119.900 3.000
PEK O14 P O12 108.200 3.000
PEK O14 P O11 108.200 3.000
PEK O13 P O12 108.200 3.000
PEK O13 P O11 108.200 3.000
PEK O12 P O11 102.600 3.000
PEK P O12 C04 120.500 3.000
PEK O12 C04 H041 109.470 3.000
PEK O12 C04 H042 109.470 3.000
PEK O12 C04 C05 109.470 3.000
PEK H041 C04 H042 107.900 3.000
PEK H041 C04 C05 109.470 3.000
PEK H042 C04 C05 109.470 3.000
PEK C04 C05 H051 109.470 3.000
PEK C04 C05 H052 109.470 3.000
PEK C04 C05 N 109.470 3.000
PEK H051 C05 H052 107.900 3.000
PEK H051 C05 N 109.470 3.000
PEK H052 C05 N 109.470 3.000
PEK C05 N HN2 120.000 3.000
PEK C05 N HN1 120.000 3.000
PEK HN2 N HN1 120.000 3.000
PEK P O11 C03 120.500 3.000
PEK O11 C03 H031 109.470 3.000
PEK O11 C03 H032 109.470 3.000
PEK O11 C03 C02 109.470 3.000
PEK H031 C03 H032 107.900 3.000
PEK H031 C03 C02 109.470 3.000
PEK H032 C03 C02 109.470 3.000
PEK C03 C02 H02 108.340 3.000
PEK C03 C02 C01 109.470 3.000
PEK C03 C02 O01 109.470 3.000
PEK H02 C02 C01 108.340 3.000
PEK H02 C02 O01 109.470 3.000
PEK C01 C02 O01 109.470 3.000
PEK C02 C01 H011 109.470 3.000
PEK C02 C01 H012 109.470 3.000
PEK C02 C01 O03 109.470 3.000
PEK H011 C01 H012 107.900 3.000
PEK H011 C01 O03 109.470 3.000
PEK H012 C01 O03 109.470 3.000
PEK C01 O03 C21 120.000 3.000
PEK O03 C21 C22 120.000 3.000
PEK O03 C21 O04 119.000 3.000
PEK C22 C21 O04 120.500 3.000
PEK C21 C22 H221 109.470 3.000
PEK C21 C22 H222 109.470 3.000
PEK C21 C22 C23 109.470 3.000
PEK H221 C22 H222 107.900 3.000
PEK H221 C22 C23 109.470 3.000
PEK H222 C22 C23 109.470 3.000
PEK C22 C23 H231 109.470 3.000
PEK C22 C23 H232 109.470 3.000
PEK C22 C23 C24 111.000 3.000
PEK H231 C23 H232 107.900 3.000
PEK H231 C23 C24 109.470 3.000
PEK H232 C23 C24 109.470 3.000
PEK C23 C24 H241 109.470 3.000
PEK C23 C24 H242 109.470 3.000
PEK C23 C24 C25 111.000 3.000
PEK H241 C24 H242 107.900 3.000
PEK H241 C24 C25 109.470 3.000
PEK H242 C24 C25 109.470 3.000
PEK C24 C25 H251 109.470 3.000
PEK C24 C25 H252 109.470 3.000
PEK C24 C25 C26 111.000 3.000
PEK H251 C25 H252 107.900 3.000
PEK H251 C25 C26 109.470 3.000
PEK H252 C25 C26 109.470 3.000
PEK C25 C26 H261 109.470 3.000
PEK C25 C26 H262 109.470 3.000
PEK C25 C26 C27 111.000 3.000
PEK H261 C26 H262 107.900 3.000
PEK H261 C26 C27 109.470 3.000
PEK H262 C26 C27 109.470 3.000
PEK C26 C27 H271 109.470 3.000
PEK C26 C27 H272 109.470 3.000
PEK C26 C27 C28 111.000 3.000
PEK H271 C27 H272 107.900 3.000
PEK H271 C27 C28 109.470 3.000
PEK H272 C27 C28 109.470 3.000
PEK C27 C28 H281 109.470 3.000
PEK C27 C28 H282 109.470 3.000
PEK C27 C28 C29 111.000 3.000
PEK H281 C28 H282 107.900 3.000
PEK H281 C28 C29 109.470 3.000
PEK H282 C28 C29 109.470 3.000
PEK C28 C29 H291 109.470 3.000
PEK C28 C29 H292 109.470 3.000
PEK C28 C29 C30 111.000 3.000
PEK H291 C29 H292 107.900 3.000
PEK H291 C29 C30 109.470 3.000
PEK H292 C29 C30 109.470 3.000
PEK C29 C30 H301 109.470 3.000
PEK C29 C30 H302 109.470 3.000
PEK C29 C30 C31 111.000 3.000
PEK H301 C30 H302 107.900 3.000
PEK H301 C30 C31 109.470 3.000
PEK H302 C30 C31 109.470 3.000
PEK C30 C31 H311 109.470 3.000
PEK C30 C31 H312 109.470 3.000
PEK C30 C31 C32 111.000 3.000
PEK H311 C31 H312 107.900 3.000
PEK H311 C31 C32 109.470 3.000
PEK H312 C31 C32 109.470 3.000
PEK C31 C32 H321 109.470 3.000
PEK C31 C32 H322 109.470 3.000
PEK C31 C32 C33 111.000 3.000
PEK H321 C32 H322 107.900 3.000
PEK H321 C32 C33 109.470 3.000
PEK H322 C32 C33 109.470 3.000
PEK C32 C33 H331 109.470 3.000
PEK C32 C33 H332 109.470 3.000
PEK C32 C33 C34 111.000 3.000
PEK H331 C33 H332 107.900 3.000
PEK H331 C33 C34 109.470 3.000
PEK H332 C33 C34 109.470 3.000
PEK C33 C34 H341 109.470 3.000
PEK C33 C34 H342 109.470 3.000
PEK C33 C34 C35 111.000 3.000
PEK H341 C34 H342 107.900 3.000
PEK H341 C34 C35 109.470 3.000
PEK H342 C34 C35 109.470 3.000
PEK C34 C35 H351 109.470 3.000
PEK C34 C35 H352 109.470 3.000
PEK C34 C35 C36 111.000 3.000
PEK H351 C35 H352 107.900 3.000
PEK H351 C35 C36 109.470 3.000
PEK H352 C35 C36 109.470 3.000
PEK C35 C36 H361 109.470 3.000
PEK C35 C36 H362 109.470 3.000
PEK C35 C36 C37 111.000 3.000
PEK H361 C36 H362 107.900 3.000
PEK H361 C36 C37 109.470 3.000
PEK H362 C36 C37 109.470 3.000
PEK C36 C37 H371 109.470 3.000
PEK C36 C37 H372 109.470 3.000
PEK C36 C37 C38 111.000 3.000
PEK H371 C37 H372 107.900 3.000
PEK H371 C37 C38 109.470 3.000
PEK H372 C37 C38 109.470 3.000
PEK C37 C38 H383 109.470 3.000
PEK C37 C38 H382 109.470 3.000
PEK C37 C38 H381 109.470 3.000
PEK H383 C38 H382 109.470 3.000
PEK H383 C38 H381 109.470 3.000
PEK H382 C38 H381 109.470 3.000
PEK C02 O01 C1 111.800 3.000
PEK O01 C1 O02 119.000 3.000
PEK O01 C1 C2 120.000 3.000
PEK O02 C1 C2 120.500 3.000
PEK C1 C2 H21 109.470 3.000
PEK C1 C2 H22 109.470 3.000
PEK C1 C2 C3 109.470 3.000
PEK H21 C2 H22 107.900 3.000
PEK H21 C2 C3 109.470 3.000
PEK H22 C2 C3 109.470 3.000
PEK C2 C3 H31 109.470 3.000
PEK C2 C3 H32 109.470 3.000
PEK C2 C3 C4 111.000 3.000
PEK H31 C3 H32 107.900 3.000
PEK H31 C3 C4 109.470 3.000
PEK H32 C3 C4 109.470 3.000
PEK C3 C4 H41 109.470 3.000
PEK C3 C4 H42 109.470 3.000
PEK C3 C4 C5 109.470 3.000
PEK H41 C4 H42 107.900 3.000
PEK H41 C4 C5 109.470 3.000
PEK H42 C4 C5 109.470 3.000
PEK C4 C5 H5 120.000 3.000
PEK C4 C5 C6 120.000 3.000
PEK H5 C5 C6 120.000 3.000
PEK C5 C6 H6 120.000 3.000
PEK C5 C6 C7 120.000 3.000
PEK H6 C6 C7 120.000 3.000
PEK C6 C7 H71 109.470 3.000
PEK C6 C7 H72 109.470 3.000
PEK C6 C7 C8 109.470 3.000
PEK H71 C7 H72 107.900 3.000
PEK H71 C7 C8 109.470 3.000
PEK H72 C7 C8 109.470 3.000
PEK C7 C8 H8 120.000 3.000
PEK C7 C8 C9 120.000 3.000
PEK H8 C8 C9 120.000 3.000
PEK C8 C9 H9 120.000 3.000
PEK C8 C9 C10 120.000 3.000
PEK H9 C9 C10 120.000 3.000
PEK C9 C10 H101 109.470 3.000
PEK C9 C10 H102 109.470 3.000
PEK C9 C10 C11 109.470 3.000
PEK H101 C10 H102 107.900 3.000
PEK H101 C10 C11 109.470 3.000
PEK H102 C10 C11 109.470 3.000
PEK C10 C11 H11 120.000 3.000
PEK C10 C11 C12 120.000 3.000
PEK H11 C11 C12 120.000 3.000
PEK C11 C12 H12 120.000 3.000
PEK C11 C12 C13 120.000 3.000
PEK H12 C12 C13 120.000 3.000
PEK C12 C13 H131 109.470 3.000
PEK C12 C13 H132 109.470 3.000
PEK C12 C13 C14 109.470 3.000
PEK H131 C13 H132 107.900 3.000
PEK H131 C13 C14 109.470 3.000
PEK H132 C13 C14 109.470 3.000
PEK C13 C14 H14 120.000 3.000
PEK C13 C14 C15 120.000 3.000
PEK H14 C14 C15 120.000 3.000
PEK C14 C15 H15 120.000 3.000
PEK C14 C15 C16 120.000 3.000
PEK H15 C15 C16 120.000 3.000
PEK C15 C16 H161 109.470 3.000
PEK C15 C16 H162 109.470 3.000
PEK C15 C16 C17 109.470 3.000
PEK H161 C16 H162 107.900 3.000
PEK H161 C16 C17 109.470 3.000
PEK H162 C16 C17 109.470 3.000
PEK C16 C17 H171 109.470 3.000
PEK C16 C17 H172 109.470 3.000
PEK C16 C17 C18 111.000 3.000
PEK H171 C17 H172 107.900 3.000
PEK H171 C17 C18 109.470 3.000
PEK H172 C17 C18 109.470 3.000
PEK C17 C18 H181 109.470 3.000
PEK C17 C18 H182 109.470 3.000
PEK C17 C18 C19 111.000 3.000
PEK H181 C18 H182 107.900 3.000
PEK H181 C18 C19 109.470 3.000
PEK H182 C18 C19 109.470 3.000
PEK C18 C19 H191 109.470 3.000
PEK C18 C19 H192 109.470 3.000
PEK C18 C19 C20 111.000 3.000
PEK H191 C19 H192 107.900 3.000
PEK H191 C19 C20 109.470 3.000
PEK H192 C19 C20 109.470 3.000
PEK C19 C20 H203 109.470 3.000
PEK C19 C20 H202 109.470 3.000
PEK C19 C20 H201 109.470 3.000
PEK H203 C20 H202 109.470 3.000
PEK H203 C20 H201 109.470 3.000
PEK H202 C20 H201 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
PEK var_1 O14 P O12 C04 -60.005 20.000 1
PEK var_2 P O12 C04 C05 179.992 20.000 1
PEK var_3 O12 C04 C05 N 60.013 20.000 3
PEK var_4 C04 C05 N HN1 -179.964 20.000 1
PEK var_5 O14 P O11 C03 60.031 20.000 1
PEK var_6 P O11 C03 C02 179.974 20.000 1
PEK var_7 O11 C03 C02 O01 63.176 20.000 3
PEK var_8 C03 C02 C01 O03 60.035 20.000 3
PEK var_9 C02 C01 O03 C21 -179.994 20.000 1
PEK var_10 C01 O03 C21 O04 -0.031 20.000 1
PEK var_11 O03 C21 C22 C23 179.994 20.000 3
PEK var_12 C21 C22 C23 C24 -179.997 20.000 3
PEK var_13 C22 C23 C24 C25 -179.975 20.000 3
PEK var_14 C23 C24 C25 C26 179.990 20.000 3
PEK var_15 C24 C25 C26 C27 179.983 20.000 3
PEK var_16 C25 C26 C27 C28 -179.990 20.000 3
PEK var_17 C26 C27 C28 C29 179.983 20.000 3
PEK var_18 C27 C28 C29 C30 179.981 20.000 3
PEK var_19 C28 C29 C30 C31 179.990 20.000 3
PEK var_20 C29 C30 C31 C32 -179.990 20.000 3
PEK var_21 C30 C31 C32 C33 -179.973 20.000 3
PEK var_22 C31 C32 C33 C34 -180.000 20.000 3
PEK var_23 C32 C33 C34 C35 179.983 20.000 3
PEK var_24 C33 C34 C35 C36 -179.990 20.000 3
PEK var_25 C34 C35 C36 C37 -179.990 20.000 3
PEK var_26 C35 C36 C37 C38 180.000 20.000 3
PEK var_27 C36 C37 C38 H381 179.988 20.000 3
PEK var_28 C03 C02 O01 C1 88.955 20.000 1
PEK var_29 C02 O01 C1 C2 179.952 20.000 1
PEK var_30 O01 C1 C2 C3 -180.000 20.000 3
PEK var_31 C1 C2 C3 C4 -179.935 20.000 3
PEK var_32 C2 C3 C4 C5 -179.995 20.000 3
PEK var_33 C3 C4 C5 C6 127.299 20.000 1
PEK CONST_1 C4 C5 C6 C7 7.354 0.000 0
PEK var_34 C5 C6 C7 C8 127.718 20.000 1
PEK var_35 C6 C7 C8 C9 127.306 20.000 1
PEK CONST_2 C7 C8 C9 C10 7.381 0.000 0
PEK var_36 C8 C9 C10 C11 127.703 20.000 1
PEK var_37 C9 C10 C11 C12 126.820 20.000 1
PEK CONST_3 C10 C11 C12 C13 4.616 0.000 0
PEK var_38 C11 C12 C13 C14 126.881 20.000 1
PEK var_39 C12 C13 C14 C15 127.666 20.000 1
PEK CONST_4 C13 C14 C15 C16 7.360 0.000 0
PEK var_40 C14 C15 C16 C17 127.289 20.000 1
PEK var_41 C15 C16 C17 C18 -179.997 20.000 3
PEK var_42 C16 C17 C18 C19 -179.961 20.000 3
PEK var_43 C17 C18 C19 C20 -180.000 20.000 3
PEK var_44 C18 C19 C20 H201 179.997 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
PEK chir_01 C02 C01 C03 O01 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
PEK plan-1 N 0.020
PEK plan-1 C05 0.020
PEK plan-1 HN1 0.020
PEK plan-1 HN2 0.020
PEK plan-2 C1 0.020
PEK plan-2 O01 0.020
PEK plan-2 O02 0.020
PEK plan-2 C2 0.020
PEK plan-3 C5 0.020
PEK plan-3 C4 0.020
PEK plan-3 C6 0.020
PEK plan-3 H5 0.020
PEK plan-3 C7 0.020
PEK plan-3 H6 0.020
PEK plan-4 C8 0.020
PEK plan-4 C7 0.020
PEK plan-4 C9 0.020
PEK plan-4 H8 0.020
PEK plan-4 C10 0.020
PEK plan-4 H9 0.020
PEK plan-5 C11 0.020
PEK plan-5 C10 0.020
PEK plan-5 C12 0.020
PEK plan-5 H11 0.020
PEK plan-5 C13 0.020
PEK plan-5 H12 0.020
PEK plan-6 C14 0.020
PEK plan-6 C13 0.020
PEK plan-6 C15 0.020
PEK plan-6 H14 0.020
PEK plan-6 C16 0.020
PEK plan-6 H15 0.020
PEK plan-7 C21 0.020
PEK plan-7 O03 0.020
PEK plan-7 O04 0.020
PEK plan-7 C22 0.020
# ------------------------------------------------------
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