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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
PC6 PC6 '"7-[(DODECANOYLOXY)METHYL]-4-HYDROXY' non-polymer 145 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC6
#
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
PC6 O1 O O -0.500 0.000 0.000 0.000
PC6 C1 C C 0.000 -0.972 0.628 -0.476
PC6 O38 O O2 -0.500 -0.838 1.278 -1.537
PC6 C38 C CH1 0.000 0.456 1.354 -2.291
PC6 H38 H H 0.000 1.285 1.252 -1.577
PC6 C40 C CH2 0.000 0.612 2.682 -3.033
PC6 H401 H H 0.000 1.623 2.720 -3.443
PC6 H402 H H 0.000 0.483 3.488 -2.308
PC6 O40 O O2 -0.500 -0.386 2.841 -4.142
PC6 C26 C C 0.000 -0.434 3.853 -4.876
PC6 C27 C CH2 0.000 -1.466 3.941 -5.972
PC6 H271 H H 0.000 -2.465 3.882 -5.536
PC6 H272 H H 0.000 -1.325 3.114 -6.671
PC6 C28 C CH2 0.000 -1.309 5.270 -6.713
PC6 H281 H H 0.000 -0.309 5.328 -7.147
PC6 H282 H H 0.000 -1.449 6.096 -6.013
PC6 C29 C CH2 0.000 -2.355 5.359 -7.826
PC6 H291 H H 0.000 -3.355 5.299 -7.390
PC6 H292 H H 0.000 -2.214 4.531 -8.524
PC6 C30 C CH2 0.000 -2.200 6.688 -8.569
PC6 H301 H H 0.000 -1.200 6.747 -9.003
PC6 H302 H H 0.000 -2.340 7.514 -7.868
PC6 C31 C CH2 0.000 -3.247 6.777 -9.680
PC6 H311 H H 0.000 -4.246 6.718 -9.244
PC6 H312 H H 0.000 -3.106 5.949 -10.379
PC6 C32 C CH2 0.000 -3.090 8.106 -10.423
PC6 H321 H H 0.000 -2.090 8.164 -10.857
PC6 H322 H H 0.000 -3.230 8.932 -9.723
PC6 C33 C CH2 0.000 -4.137 8.195 -11.534
PC6 H331 H H 0.000 -5.136 8.135 -11.098
PC6 H332 H H 0.000 -3.996 7.367 -12.233
PC6 C34 C CH2 0.000 -3.981 9.524 -12.277
PC6 H341 H H 0.000 -2.981 9.582 -12.712
PC6 H342 H H 0.000 -4.121 10.350 -11.577
PC6 C35 C CH2 0.000 -5.028 9.613 -13.388
PC6 H351 H H 0.000 -6.027 9.554 -12.952
PC6 H352 H H 0.000 -4.887 8.786 -14.087
PC6 C36 C CH2 0.000 -4.871 10.942 -14.131
PC6 H361 H H 0.000 -3.871 10.999 -14.566
PC6 H362 H H 0.000 -5.010 11.768 -13.431
PC6 C37 C CH3 0.000 -5.919 11.031 -15.243
PC6 H373 H H 0.000 -5.786 10.230 -15.924
PC6 H372 H H 0.000 -6.891 10.975 -14.823
PC6 H371 H H 0.000 -5.813 11.951 -15.760
PC6 O26 O O -0.500 0.374 4.793 -4.701
PC6 C39 C CH2 0.000 0.529 0.199 -3.292
PC6 H391 H H 0.000 0.329 -0.743 -2.776
PC6 H392 H H 0.000 1.526 0.165 -3.736
PC6 OP1 O O2 0.000 -0.445 0.396 -4.319
PC6 P P P 0.000 -0.312 -0.849 -5.332
PC6 OP3 O OP -0.500 -0.449 -2.117 -4.576
PC6 OP4 O O2 0.000 -1.471 -0.760 -6.446
PC6 CE1 C CH2 0.000 -1.375 -1.946 -7.238
PC6 HE11 H H 0.000 -1.515 -2.821 -6.599
PC6 HE12 H H 0.000 -0.389 -1.992 -7.705
PC6 CE2 C CH2 0.000 -2.454 -1.926 -8.321
PC6 HE21 H H 0.000 -3.430 -1.765 -7.859
PC6 HE22 H H 0.000 -2.456 -2.881 -8.850
PC6 NM3 N NT 1.000 -2.174 -0.839 -9.270
PC6 CM1 C CH3 0.000 -2.302 0.454 -8.585
PC6 HM13 H H 0.000 -2.290 1.235 -9.300
PC6 HM12 H H 0.000 -3.216 0.481 -8.049
PC6 HM11 H H 0.000 -1.495 0.579 -7.912
PC6 CM2 C CH3 0.000 -3.132 -0.902 -10.382
PC6 HM23 H H 0.000 -2.930 -0.118 -11.066
PC6 HM22 H H 0.000 -3.039 -1.834 -10.876
PC6 HM21 H H 0.000 -4.116 -0.798 -10.007
PC6 CM3 C CH3 0.000 -0.808 -0.984 -9.792
PC6 HM33 H H 0.000 -0.607 -0.201 -10.476
PC6 HM32 H H 0.000 -0.117 -0.938 -8.990
PC6 HM31 H H 0.000 -0.716 -1.916 -10.285
PC6 OP2 O OP -0.500 1.014 -0.808 -5.994
PC6 C2 C CH2 0.000 -2.305 0.598 0.227
PC6 H21 H H 0.000 -3.058 0.175 -0.440
PC6 H22 H H 0.000 -2.593 1.615 0.502
PC6 C3 C CH2 0.000 -2.197 -0.262 1.488
PC6 H31 H H 0.000 -1.442 0.162 2.154
PC6 H32 H H 0.000 -1.908 -1.278 1.211
PC6 C4 C CH2 0.000 -3.550 -0.291 2.202
PC6 H41 H H 0.000 -4.304 -0.713 1.534
PC6 H42 H H 0.000 -3.838 0.726 2.477
PC6 C5 C CH2 0.000 -3.442 -1.152 3.462
PC6 H51 H H 0.000 -2.687 -0.729 4.127
PC6 H52 H H 0.000 -3.154 -2.168 3.184
PC6 C6 C CH2 0.000 -4.795 -1.181 4.176
PC6 H61 H H 0.000 -5.550 -1.603 3.509
PC6 H62 H H 0.000 -5.083 -0.164 4.452
PC6 C7 C CH2 0.000 -4.689 -2.042 5.437
PC6 H71 H H 0.000 -3.933 -1.619 6.102
PC6 H72 H H 0.000 -4.400 -3.058 5.159
PC6 C8 C CH2 0.000 -6.041 -2.072 6.151
PC6 H81 H H 0.000 -6.795 -2.495 5.484
PC6 H82 H H 0.000 -6.329 -1.055 6.426
PC6 C9 C CH2 0.000 -5.934 -2.932 7.412
PC6 H91 H H 0.000 -5.179 -2.508 8.077
PC6 H92 H H 0.000 -5.645 -3.948 7.135
PC6 C10 C CH2 0.000 -7.286 -2.961 8.125
PC6 H101 H H 0.000 -8.041 -3.383 7.458
PC6 H102 H H 0.000 -7.574 -1.944 8.401
PC6 C11 C CH2 0.000 -7.179 -3.822 9.386
PC6 H111 H H 0.000 -6.423 -3.399 10.051
PC6 H112 H H 0.000 -6.890 -4.838 9.108
PC6 C12 C CH2 0.000 -8.532 -3.851 10.100
PC6 H121 H H 0.000 -9.286 -4.274 9.433
PC6 H122 H H 0.000 -8.820 -2.834 10.375
PC6 C13 C CH2 0.000 -8.425 -4.711 11.361
PC6 H131 H H 0.000 -7.669 -4.288 12.026
PC6 H132 H H 0.000 -8.135 -5.727 11.084
PC6 C14 C CH2 0.000 -9.778 -4.741 12.075
PC6 H141 H H 0.000 -10.532 -5.163 11.408
PC6 H142 H H 0.000 -10.065 -3.724 12.351
PC6 C15 C CH2 0.000 -9.670 -5.602 13.335
PC6 H151 H H 0.000 -8.915 -5.179 14.001
PC6 H152 H H 0.000 -9.382 -6.618 13.058
PC6 C16 C CH2 0.000 -11.023 -5.631 14.049
PC6 H161 H H 0.000 -11.777 -6.053 13.382
PC6 H162 H H 0.000 -11.311 -4.614 14.324
PC6 C17 C CH2 0.000 -10.916 -6.491 15.311
PC6 H171 H H 0.000 -10.161 -6.068 15.976
PC6 H172 H H 0.000 -10.627 -7.507 15.034
PC6 C18 C CH2 0.000 -12.268 -6.520 16.024
PC6 H181 H H 0.000 -13.023 -6.942 15.357
PC6 H182 H H 0.000 -12.556 -5.503 16.300
PC6 C19 C CH2 0.000 -12.161 -7.381 17.285
PC6 H191 H H 0.000 -11.405 -6.959 17.950
PC6 H192 H H 0.000 -11.872 -8.397 17.007
PC6 C20 C CH2 0.000 -13.514 -7.411 17.999
PC6 H201 H H 0.000 -14.268 -7.833 17.332
PC6 H202 H H 0.000 -13.802 -6.394 18.274
PC6 C21 C CH2 0.000 -13.407 -8.271 19.260
PC6 H211 H H 0.000 -12.651 -7.847 19.925
PC6 H212 H H 0.000 -13.118 -9.287 18.983
PC6 C22 C CH2 0.000 -14.760 -8.300 19.974
PC6 H221 H H 0.000 -15.514 -8.722 19.307
PC6 H222 H H 0.000 -15.047 -7.283 20.250
PC6 C23 C CH2 0.000 -14.652 -9.161 21.234
PC6 H231 H H 0.000 -13.897 -8.739 21.900
PC6 H232 H H 0.000 -14.364 -10.177 20.957
PC6 C24 C CH2 0.000 -16.005 -9.190 21.948
PC6 H241 H H 0.000 -16.759 -9.613 21.281
PC6 H242 H H 0.000 -16.293 -8.173 22.223
PC6 C25 C CH3 0.000 -15.897 -10.050 23.209
PC6 H253 H H 0.000 -15.618 -11.038 22.944
PC6 H252 H H 0.000 -15.166 -9.641 23.858
PC6 H251 H H 0.000 -16.834 -10.073 23.706
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
PC6 O1 n/a C1 START
PC6 C1 O1 C2 .
PC6 O38 C1 C38 .
PC6 C38 O38 C39 .
PC6 H38 C38 . .
PC6 C40 C38 O40 .
PC6 H401 C40 . .
PC6 H402 C40 . .
PC6 O40 C40 C26 .
PC6 C26 O40 O26 .
PC6 C27 C26 C28 .
PC6 H271 C27 . .
PC6 H272 C27 . .
PC6 C28 C27 C29 .
PC6 H281 C28 . .
PC6 H282 C28 . .
PC6 C29 C28 C30 .
PC6 H291 C29 . .
PC6 H292 C29 . .
PC6 C30 C29 C31 .
PC6 H301 C30 . .
PC6 H302 C30 . .
PC6 C31 C30 C32 .
PC6 H311 C31 . .
PC6 H312 C31 . .
PC6 C32 C31 C33 .
PC6 H321 C32 . .
PC6 H322 C32 . .
PC6 C33 C32 C34 .
PC6 H331 C33 . .
PC6 H332 C33 . .
PC6 C34 C33 C35 .
PC6 H341 C34 . .
PC6 H342 C34 . .
PC6 C35 C34 C36 .
PC6 H351 C35 . .
PC6 H352 C35 . .
PC6 C36 C35 C37 .
PC6 H361 C36 . .
PC6 H362 C36 . .
PC6 C37 C36 H371 .
PC6 H373 C37 . .
PC6 H372 C37 . .
PC6 H371 C37 . .
PC6 O26 C26 . .
PC6 C39 C38 OP1 .
PC6 H391 C39 . .
PC6 H392 C39 . .
PC6 OP1 C39 P .
PC6 P OP1 OP2 .
PC6 OP3 P . .
PC6 OP4 P CE1 .
PC6 CE1 OP4 CE2 .
PC6 HE11 CE1 . .
PC6 HE12 CE1 . .
PC6 CE2 CE1 NM3 .
PC6 HE21 CE2 . .
PC6 HE22 CE2 . .
PC6 NM3 CE2 CM3 .
PC6 CM1 NM3 HM11 .
PC6 HM13 CM1 . .
PC6 HM12 CM1 . .
PC6 HM11 CM1 . .
PC6 CM2 NM3 HM21 .
PC6 HM23 CM2 . .
PC6 HM22 CM2 . .
PC6 HM21 CM2 . .
PC6 CM3 NM3 HM31 .
PC6 HM33 CM3 . .
PC6 HM32 CM3 . .
PC6 HM31 CM3 . .
PC6 OP2 P . .
PC6 C2 C1 C3 .
PC6 H21 C2 . .
PC6 H22 C2 . .
PC6 C3 C2 C4 .
PC6 H31 C3 . .
PC6 H32 C3 . .
PC6 C4 C3 C5 .
PC6 H41 C4 . .
PC6 H42 C4 . .
PC6 C5 C4 C6 .
PC6 H51 C5 . .
PC6 H52 C5 . .
PC6 C6 C5 C7 .
PC6 H61 C6 . .
PC6 H62 C6 . .
PC6 C7 C6 C8 .
PC6 H71 C7 . .
PC6 H72 C7 . .
PC6 C8 C7 C9 .
PC6 H81 C8 . .
PC6 H82 C8 . .
PC6 C9 C8 C10 .
PC6 H91 C9 . .
PC6 H92 C9 . .
PC6 C10 C9 C11 .
PC6 H101 C10 . .
PC6 H102 C10 . .
PC6 C11 C10 C12 .
PC6 H111 C11 . .
PC6 H112 C11 . .
PC6 C12 C11 C13 .
PC6 H121 C12 . .
PC6 H122 C12 . .
PC6 C13 C12 C14 .
PC6 H131 C13 . .
PC6 H132 C13 . .
PC6 C14 C13 C15 .
PC6 H141 C14 . .
PC6 H142 C14 . .
PC6 C15 C14 C16 .
PC6 H151 C15 . .
PC6 H152 C15 . .
PC6 C16 C15 C17 .
PC6 H161 C16 . .
PC6 H162 C16 . .
PC6 C17 C16 C18 .
PC6 H171 C17 . .
PC6 H172 C17 . .
PC6 C18 C17 C19 .
PC6 H181 C18 . .
PC6 H182 C18 . .
PC6 C19 C18 C20 .
PC6 H191 C19 . .
PC6 H192 C19 . .
PC6 C20 C19 C21 .
PC6 H201 C20 . .
PC6 H202 C20 . .
PC6 C21 C20 C22 .
PC6 H211 C21 . .
PC6 H212 C21 . .
PC6 C22 C21 C23 .
PC6 H221 C22 . .
PC6 H222 C22 . .
PC6 C23 C22 C24 .
PC6 H231 C23 . .
PC6 H232 C23 . .
PC6 C24 C23 C25 .
PC6 H241 C24 . .
PC6 H242 C24 . .
PC6 C25 C24 H251 .
PC6 H253 C25 . .
PC6 H252 C25 . .
PC6 H251 C25 . 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
PC6 OP2 P deloc 1.510 0.020
PC6 OP3 P deloc 1.510 0.020
PC6 OP4 P single 1.610 0.020
PC6 P OP1 single 1.610 0.020
PC6 CE1 OP4 single 1.426 0.020
PC6 CE2 CE1 single 1.524 0.020
PC6 HE11 CE1 single 1.092 0.020
PC6 HE12 CE1 single 1.092 0.020
PC6 NM3 CE2 single 1.469 0.020
PC6 HE21 CE2 single 1.092 0.020
PC6 HE22 CE2 single 1.092 0.020
PC6 CM3 NM3 single 1.469 0.020
PC6 CM2 NM3 single 1.469 0.020
PC6 CM1 NM3 single 1.469 0.020
PC6 HM31 CM3 single 1.059 0.020
PC6 HM32 CM3 single 1.059 0.020
PC6 HM33 CM3 single 1.059 0.020
PC6 HM21 CM2 single 1.059 0.020
PC6 HM22 CM2 single 1.059 0.020
PC6 HM23 CM2 single 1.059 0.020
PC6 HM11 CM1 single 1.059 0.020
PC6 HM12 CM1 single 1.059 0.020
PC6 HM13 CM1 single 1.059 0.020
PC6 OP1 C39 single 1.426 0.020
PC6 C39 C38 single 1.524 0.020
PC6 H391 C39 single 1.092 0.020
PC6 H392 C39 single 1.092 0.020
PC6 C40 C38 single 1.524 0.020
PC6 C38 O38 single 1.426 0.020
PC6 H38 C38 single 1.099 0.020
PC6 O40 C40 single 1.426 0.020
PC6 H401 C40 single 1.092 0.020
PC6 H402 C40 single 1.092 0.020
PC6 C26 O40 deloc 1.454 0.020
PC6 O26 C26 deloc 1.220 0.020
PC6 C27 C26 single 1.510 0.020
PC6 C28 C27 single 1.524 0.020
PC6 H271 C27 single 1.092 0.020
PC6 H272 C27 single 1.092 0.020
PC6 C29 C28 single 1.524 0.020
PC6 H281 C28 single 1.092 0.020
PC6 H282 C28 single 1.092 0.020
PC6 C30 C29 single 1.524 0.020
PC6 H291 C29 single 1.092 0.020
PC6 H292 C29 single 1.092 0.020
PC6 C31 C30 single 1.524 0.020
PC6 H301 C30 single 1.092 0.020
PC6 H302 C30 single 1.092 0.020
PC6 C32 C31 single 1.524 0.020
PC6 H311 C31 single 1.092 0.020
PC6 H312 C31 single 1.092 0.020
PC6 C33 C32 single 1.524 0.020
PC6 H321 C32 single 1.092 0.020
PC6 H322 C32 single 1.092 0.020
PC6 C34 C33 single 1.524 0.020
PC6 H331 C33 single 1.092 0.020
PC6 H332 C33 single 1.092 0.020
PC6 C35 C34 single 1.524 0.020
PC6 H341 C34 single 1.092 0.020
PC6 H342 C34 single 1.092 0.020
PC6 C36 C35 single 1.524 0.020
PC6 H351 C35 single 1.092 0.020
PC6 H352 C35 single 1.092 0.020
PC6 C37 C36 single 1.513 0.020
PC6 H361 C36 single 1.092 0.020
PC6 H362 C36 single 1.092 0.020
PC6 H371 C37 single 1.059 0.020
PC6 H372 C37 single 1.059 0.020
PC6 H373 C37 single 1.059 0.020
PC6 O38 C1 deloc 1.454 0.020
PC6 C1 O1 deloc 1.220 0.020
PC6 C2 C1 single 1.510 0.020
PC6 C3 C2 single 1.524 0.020
PC6 H21 C2 single 1.092 0.020
PC6 H22 C2 single 1.092 0.020
PC6 C4 C3 single 1.524 0.020
PC6 H31 C3 single 1.092 0.020
PC6 H32 C3 single 1.092 0.020
PC6 C5 C4 single 1.524 0.020
PC6 H41 C4 single 1.092 0.020
PC6 H42 C4 single 1.092 0.020
PC6 C6 C5 single 1.524 0.020
PC6 H51 C5 single 1.092 0.020
PC6 H52 C5 single 1.092 0.020
PC6 C7 C6 single 1.524 0.020
PC6 H61 C6 single 1.092 0.020
PC6 H62 C6 single 1.092 0.020
PC6 C8 C7 single 1.524 0.020
PC6 H71 C7 single 1.092 0.020
PC6 H72 C7 single 1.092 0.020
PC6 C9 C8 single 1.524 0.020
PC6 H81 C8 single 1.092 0.020
PC6 H82 C8 single 1.092 0.020
PC6 C10 C9 single 1.524 0.020
PC6 H91 C9 single 1.092 0.020
PC6 H92 C9 single 1.092 0.020
PC6 C11 C10 single 1.524 0.020
PC6 H101 C10 single 1.092 0.020
PC6 H102 C10 single 1.092 0.020
PC6 C12 C11 single 1.524 0.020
PC6 H111 C11 single 1.092 0.020
PC6 H112 C11 single 1.092 0.020
PC6 C13 C12 single 1.524 0.020
PC6 H121 C12 single 1.092 0.020
PC6 H122 C12 single 1.092 0.020
PC6 C14 C13 single 1.524 0.020
PC6 H131 C13 single 1.092 0.020
PC6 H132 C13 single 1.092 0.020
PC6 C15 C14 single 1.524 0.020
PC6 H141 C14 single 1.092 0.020
PC6 H142 C14 single 1.092 0.020
PC6 C16 C15 single 1.524 0.020
PC6 H151 C15 single 1.092 0.020
PC6 H152 C15 single 1.092 0.020
PC6 C17 C16 single 1.524 0.020
PC6 H161 C16 single 1.092 0.020
PC6 H162 C16 single 1.092 0.020
PC6 C18 C17 single 1.524 0.020
PC6 H171 C17 single 1.092 0.020
PC6 H172 C17 single 1.092 0.020
PC6 C19 C18 single 1.524 0.020
PC6 H181 C18 single 1.092 0.020
PC6 H182 C18 single 1.092 0.020
PC6 C20 C19 single 1.524 0.020
PC6 H191 C19 single 1.092 0.020
PC6 H192 C19 single 1.092 0.020
PC6 C21 C20 single 1.524 0.020
PC6 H201 C20 single 1.092 0.020
PC6 H202 C20 single 1.092 0.020
PC6 C22 C21 single 1.524 0.020
PC6 H211 C21 single 1.092 0.020
PC6 H212 C21 single 1.092 0.020
PC6 C23 C22 single 1.524 0.020
PC6 H221 C22 single 1.092 0.020
PC6 H222 C22 single 1.092 0.020
PC6 C24 C23 single 1.524 0.020
PC6 H231 C23 single 1.092 0.020
PC6 H232 C23 single 1.092 0.020
PC6 C25 C24 single 1.513 0.020
PC6 H241 C24 single 1.092 0.020
PC6 H242 C24 single 1.092 0.020
PC6 H251 C25 single 1.059 0.020
PC6 H252 C25 single 1.059 0.020
PC6 H253 C25 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
PC6 O1 C1 O38 119.000 3.000
PC6 O1 C1 C2 120.500 3.000
PC6 O38 C1 C2 120.000 3.000
PC6 C1 O38 C38 111.800 3.000
PC6 O38 C38 H38 109.470 3.000
PC6 O38 C38 C40 109.470 3.000
PC6 O38 C38 C39 109.470 3.000
PC6 H38 C38 C40 108.340 3.000
PC6 H38 C38 C39 108.340 3.000
PC6 C40 C38 C39 109.470 3.000
PC6 C38 C40 H401 109.470 3.000
PC6 C38 C40 H402 109.470 3.000
PC6 C38 C40 O40 109.470 3.000
PC6 H401 C40 H402 107.900 3.000
PC6 H401 C40 O40 109.470 3.000
PC6 H402 C40 O40 109.470 3.000
PC6 C40 O40 C26 120.000 3.000
PC6 O40 C26 C27 120.000 3.000
PC6 O40 C26 O26 119.000 3.000
PC6 C27 C26 O26 120.500 3.000
PC6 C26 C27 H271 109.470 3.000
PC6 C26 C27 H272 109.470 3.000
PC6 C26 C27 C28 109.470 3.000
PC6 H271 C27 H272 107.900 3.000
PC6 H271 C27 C28 109.470 3.000
PC6 H272 C27 C28 109.470 3.000
PC6 C27 C28 H281 109.470 3.000
PC6 C27 C28 H282 109.470 3.000
PC6 C27 C28 C29 111.000 3.000
PC6 H281 C28 H282 107.900 3.000
PC6 H281 C28 C29 109.470 3.000
PC6 H282 C28 C29 109.470 3.000
PC6 C28 C29 H291 109.470 3.000
PC6 C28 C29 H292 109.470 3.000
PC6 C28 C29 C30 111.000 3.000
PC6 H291 C29 H292 107.900 3.000
PC6 H291 C29 C30 109.470 3.000
PC6 H292 C29 C30 109.470 3.000
PC6 C29 C30 H301 109.470 3.000
PC6 C29 C30 H302 109.470 3.000
PC6 C29 C30 C31 111.000 3.000
PC6 H301 C30 H302 107.900 3.000
PC6 H301 C30 C31 109.470 3.000
PC6 H302 C30 C31 109.470 3.000
PC6 C30 C31 H311 109.470 3.000
PC6 C30 C31 H312 109.470 3.000
PC6 C30 C31 C32 111.000 3.000
PC6 H311 C31 H312 107.900 3.000
PC6 H311 C31 C32 109.470 3.000
PC6 H312 C31 C32 109.470 3.000
PC6 C31 C32 H321 109.470 3.000
PC6 C31 C32 H322 109.470 3.000
PC6 C31 C32 C33 111.000 3.000
PC6 H321 C32 H322 107.900 3.000
PC6 H321 C32 C33 109.470 3.000
PC6 H322 C32 C33 109.470 3.000
PC6 C32 C33 H331 109.470 3.000
PC6 C32 C33 H332 109.470 3.000
PC6 C32 C33 C34 111.000 3.000
PC6 H331 C33 H332 107.900 3.000
PC6 H331 C33 C34 109.470 3.000
PC6 H332 C33 C34 109.470 3.000
PC6 C33 C34 H341 109.470 3.000
PC6 C33 C34 H342 109.470 3.000
PC6 C33 C34 C35 111.000 3.000
PC6 H341 C34 H342 107.900 3.000
PC6 H341 C34 C35 109.470 3.000
PC6 H342 C34 C35 109.470 3.000
PC6 C34 C35 H351 109.470 3.000
PC6 C34 C35 H352 109.470 3.000
PC6 C34 C35 C36 111.000 3.000
PC6 H351 C35 H352 107.900 3.000
PC6 H351 C35 C36 109.470 3.000
PC6 H352 C35 C36 109.470 3.000
PC6 C35 C36 H361 109.470 3.000
PC6 C35 C36 H362 109.470 3.000
PC6 C35 C36 C37 111.000 3.000
PC6 H361 C36 H362 107.900 3.000
PC6 H361 C36 C37 109.470 3.000
PC6 H362 C36 C37 109.470 3.000
PC6 C36 C37 H373 109.470 3.000
PC6 C36 C37 H372 109.470 3.000
PC6 C36 C37 H371 109.470 3.000
PC6 H373 C37 H372 109.470 3.000
PC6 H373 C37 H371 109.470 3.000
PC6 H372 C37 H371 109.470 3.000
PC6 C38 C39 H391 109.470 3.000
PC6 C38 C39 H392 109.470 3.000
PC6 C38 C39 OP1 109.470 3.000
PC6 H391 C39 H392 107.900 3.000
PC6 H391 C39 OP1 109.470 3.000
PC6 H392 C39 OP1 109.470 3.000
PC6 C39 OP1 P 120.500 3.000
PC6 OP1 P OP4 102.600 3.000
PC6 OP1 P OP3 108.200 3.000
PC6 OP1 P OP2 108.200 3.000
PC6 OP4 P OP3 108.200 3.000
PC6 OP4 P OP2 108.200 3.000
PC6 OP3 P OP2 119.900 3.000
PC6 P OP4 CE1 120.500 3.000
PC6 OP4 CE1 HE11 109.470 3.000
PC6 OP4 CE1 HE12 109.470 3.000
PC6 OP4 CE1 CE2 109.470 3.000
PC6 HE11 CE1 HE12 107.900 3.000
PC6 HE11 CE1 CE2 109.470 3.000
PC6 HE12 CE1 CE2 109.470 3.000
PC6 CE1 CE2 HE21 109.470 3.000
PC6 CE1 CE2 HE22 109.470 3.000
PC6 CE1 CE2 NM3 109.470 3.000
PC6 HE21 CE2 HE22 107.900 3.000
PC6 HE21 CE2 NM3 109.470 3.000
PC6 HE22 CE2 NM3 109.470 3.000
PC6 CE2 NM3 CM1 109.470 3.000
PC6 CE2 NM3 CM2 109.470 3.000
PC6 CE2 NM3 CM3 109.470 3.000
PC6 CM1 NM3 CM2 109.470 3.000
PC6 CM1 NM3 CM3 109.470 3.000
PC6 CM2 NM3 CM3 109.470 3.000
PC6 NM3 CM1 HM13 109.470 3.000
PC6 NM3 CM1 HM12 109.470 3.000
PC6 NM3 CM1 HM11 109.470 3.000
PC6 HM13 CM1 HM12 109.470 3.000
PC6 HM13 CM1 HM11 109.470 3.000
PC6 HM12 CM1 HM11 109.470 3.000
PC6 NM3 CM2 HM23 109.470 3.000
PC6 NM3 CM2 HM22 109.470 3.000
PC6 NM3 CM2 HM21 109.470 3.000
PC6 HM23 CM2 HM22 109.470 3.000
PC6 HM23 CM2 HM21 109.470 3.000
PC6 HM22 CM2 HM21 109.470 3.000
PC6 NM3 CM3 HM33 109.470 3.000
PC6 NM3 CM3 HM32 109.470 3.000
PC6 NM3 CM3 HM31 109.470 3.000
PC6 HM33 CM3 HM32 109.470 3.000
PC6 HM33 CM3 HM31 109.470 3.000
PC6 HM32 CM3 HM31 109.470 3.000
PC6 C1 C2 H21 109.470 3.000
PC6 C1 C2 H22 109.470 3.000
PC6 C1 C2 C3 109.470 3.000
PC6 H21 C2 H22 107.900 3.000
PC6 H21 C2 C3 109.470 3.000
PC6 H22 C2 C3 109.470 3.000
PC6 C2 C3 H31 109.470 3.000
PC6 C2 C3 H32 109.470 3.000
PC6 C2 C3 C4 111.000 3.000
PC6 H31 C3 H32 107.900 3.000
PC6 H31 C3 C4 109.470 3.000
PC6 H32 C3 C4 109.470 3.000
PC6 C3 C4 H41 109.470 3.000
PC6 C3 C4 H42 109.470 3.000
PC6 C3 C4 C5 111.000 3.000
PC6 H41 C4 H42 107.900 3.000
PC6 H41 C4 C5 109.470 3.000
PC6 H42 C4 C5 109.470 3.000
PC6 C4 C5 H51 109.470 3.000
PC6 C4 C5 H52 109.470 3.000
PC6 C4 C5 C6 111.000 3.000
PC6 H51 C5 H52 107.900 3.000
PC6 H51 C5 C6 109.470 3.000
PC6 H52 C5 C6 109.470 3.000
PC6 C5 C6 H61 109.470 3.000
PC6 C5 C6 H62 109.470 3.000
PC6 C5 C6 C7 111.000 3.000
PC6 H61 C6 H62 107.900 3.000
PC6 H61 C6 C7 109.470 3.000
PC6 H62 C6 C7 109.470 3.000
PC6 C6 C7 H71 109.470 3.000
PC6 C6 C7 H72 109.470 3.000
PC6 C6 C7 C8 111.000 3.000
PC6 H71 C7 H72 107.900 3.000
PC6 H71 C7 C8 109.470 3.000
PC6 H72 C7 C8 109.470 3.000
PC6 C7 C8 H81 109.470 3.000
PC6 C7 C8 H82 109.470 3.000
PC6 C7 C8 C9 111.000 3.000
PC6 H81 C8 H82 107.900 3.000
PC6 H81 C8 C9 109.470 3.000
PC6 H82 C8 C9 109.470 3.000
PC6 C8 C9 H91 109.470 3.000
PC6 C8 C9 H92 109.470 3.000
PC6 C8 C9 C10 111.000 3.000
PC6 H91 C9 H92 107.900 3.000
PC6 H91 C9 C10 109.470 3.000
PC6 H92 C9 C10 109.470 3.000
PC6 C9 C10 H101 109.470 3.000
PC6 C9 C10 H102 109.470 3.000
PC6 C9 C10 C11 111.000 3.000
PC6 H101 C10 H102 107.900 3.000
PC6 H101 C10 C11 109.470 3.000
PC6 H102 C10 C11 109.470 3.000
PC6 C10 C11 H111 109.470 3.000
PC6 C10 C11 H112 109.470 3.000
PC6 C10 C11 C12 111.000 3.000
PC6 H111 C11 H112 107.900 3.000
PC6 H111 C11 C12 109.470 3.000
PC6 H112 C11 C12 109.470 3.000
PC6 C11 C12 H121 109.470 3.000
PC6 C11 C12 H122 109.470 3.000
PC6 C11 C12 C13 111.000 3.000
PC6 H121 C12 H122 107.900 3.000
PC6 H121 C12 C13 109.470 3.000
PC6 H122 C12 C13 109.470 3.000
PC6 C12 C13 H131 109.470 3.000
PC6 C12 C13 H132 109.470 3.000
PC6 C12 C13 C14 111.000 3.000
PC6 H131 C13 H132 107.900 3.000
PC6 H131 C13 C14 109.470 3.000
PC6 H132 C13 C14 109.470 3.000
PC6 C13 C14 H141 109.470 3.000
PC6 C13 C14 H142 109.470 3.000
PC6 C13 C14 C15 111.000 3.000
PC6 H141 C14 H142 107.900 3.000
PC6 H141 C14 C15 109.470 3.000
PC6 H142 C14 C15 109.470 3.000
PC6 C14 C15 H151 109.470 3.000
PC6 C14 C15 H152 109.470 3.000
PC6 C14 C15 C16 111.000 3.000
PC6 H151 C15 H152 107.900 3.000
PC6 H151 C15 C16 109.470 3.000
PC6 H152 C15 C16 109.470 3.000
PC6 C15 C16 H161 109.470 3.000
PC6 C15 C16 H162 109.470 3.000
PC6 C15 C16 C17 111.000 3.000
PC6 H161 C16 H162 107.900 3.000
PC6 H161 C16 C17 109.470 3.000
PC6 H162 C16 C17 109.470 3.000
PC6 C16 C17 H171 109.470 3.000
PC6 C16 C17 H172 109.470 3.000
PC6 C16 C17 C18 111.000 3.000
PC6 H171 C17 H172 107.900 3.000
PC6 H171 C17 C18 109.470 3.000
PC6 H172 C17 C18 109.470 3.000
PC6 C17 C18 H181 109.470 3.000
PC6 C17 C18 H182 109.470 3.000
PC6 C17 C18 C19 111.000 3.000
PC6 H181 C18 H182 107.900 3.000
PC6 H181 C18 C19 109.470 3.000
PC6 H182 C18 C19 109.470 3.000
PC6 C18 C19 H191 109.470 3.000
PC6 C18 C19 H192 109.470 3.000
PC6 C18 C19 C20 111.000 3.000
PC6 H191 C19 H192 107.900 3.000
PC6 H191 C19 C20 109.470 3.000
PC6 H192 C19 C20 109.470 3.000
PC6 C19 C20 H201 109.470 3.000
PC6 C19 C20 H202 109.470 3.000
PC6 C19 C20 C21 111.000 3.000
PC6 H201 C20 H202 107.900 3.000
PC6 H201 C20 C21 109.470 3.000
PC6 H202 C20 C21 109.470 3.000
PC6 C20 C21 H211 109.470 3.000
PC6 C20 C21 H212 109.470 3.000
PC6 C20 C21 C22 111.000 3.000
PC6 H211 C21 H212 107.900 3.000
PC6 H211 C21 C22 109.470 3.000
PC6 H212 C21 C22 109.470 3.000
PC6 C21 C22 H221 109.470 3.000
PC6 C21 C22 H222 109.470 3.000
PC6 C21 C22 C23 111.000 3.000
PC6 H221 C22 H222 107.900 3.000
PC6 H221 C22 C23 109.470 3.000
PC6 H222 C22 C23 109.470 3.000
PC6 C22 C23 H231 109.470 3.000
PC6 C22 C23 H232 109.470 3.000
PC6 C22 C23 C24 111.000 3.000
PC6 H231 C23 H232 107.900 3.000
PC6 H231 C23 C24 109.470 3.000
PC6 H232 C23 C24 109.470 3.000
PC6 C23 C24 H241 109.470 3.000
PC6 C23 C24 H242 109.470 3.000
PC6 C23 C24 C25 111.000 3.000
PC6 H241 C24 H242 107.900 3.000
PC6 H241 C24 C25 109.470 3.000
PC6 H242 C24 C25 109.470 3.000
PC6 C24 C25 H253 109.470 3.000
PC6 C24 C25 H252 109.470 3.000
PC6 C24 C25 H251 109.470 3.000
PC6 H253 C25 H252 109.470 3.000
PC6 H253 C25 H251 109.470 3.000
PC6 H252 C25 H251 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
PC6 var_1 O1 C1 O38 C38 -0.096 20.000 1
PC6 var_2 C1 O38 C38 C39 88.986 20.000 1
PC6 var_3 O38 C38 C40 O40 -66.571 20.000 3
PC6 var_4 C38 C40 O40 C26 -179.970 20.000 1
PC6 var_5 C40 O40 C26 O26 -0.037 20.000 1
PC6 var_6 O40 C26 C27 C28 179.966 20.000 3
PC6 var_7 C26 C27 C28 C29 179.976 20.000 3
PC6 var_8 C27 C28 C29 C30 -179.997 20.000 3
PC6 var_9 C28 C29 C30 C31 -179.976 20.000 3
PC6 var_10 C29 C30 C31 C32 -179.979 20.000 3
PC6 var_11 C30 C31 C32 C33 180.000 20.000 3
PC6 var_12 C31 C32 C33 C34 179.979 20.000 3
PC6 var_13 C32 C33 C34 C35 -179.991 20.000 3
PC6 var_14 C33 C34 C35 C36 -179.970 20.000 3
PC6 var_15 C34 C35 C36 C37 -179.979 20.000 3
PC6 var_16 C35 C36 C37 H371 -180.000 20.000 3
PC6 var_17 O38 C38 C39 OP1 68.225 20.000 3
PC6 var_18 C38 C39 OP1 P 179.980 20.000 1
PC6 var_19 C39 OP1 P OP2 -65.022 20.000 1
PC6 var_20 OP1 P OP4 CE1 -174.989 20.000 1
PC6 var_21 P OP4 CE1 CE2 -179.996 20.000 1
PC6 var_22 OP4 CE1 CE2 NM3 66.509 20.000 3
PC6 var_23 CE1 CE2 NM3 CM3 54.457 20.000 1
PC6 var_24 CE2 NM3 CM1 HM11 71.032 20.000 1
PC6 var_25 CE2 NM3 CM2 HM21 59.985 20.000 1
PC6 var_26 CE2 NM3 CM3 HM31 59.958 20.000 1
PC6 var_27 O1 C1 C2 C3 0.060 20.000 3
PC6 var_28 C1 C2 C3 C4 179.986 20.000 3
PC6 var_29 C2 C3 C4 C5 179.949 20.000 3
PC6 var_30 C3 C4 C5 C6 179.998 20.000 3
PC6 var_31 C4 C5 C6 C7 -179.987 20.000 3
PC6 var_32 C5 C6 C7 C8 -179.987 20.000 3
PC6 var_33 C6 C7 C8 C9 -179.963 20.000 3
PC6 var_34 C7 C8 C9 C10 179.989 20.000 3
PC6 var_35 C8 C9 C10 C11 179.949 20.000 3
PC6 var_36 C9 C10 C11 C12 179.998 20.000 3
PC6 var_37 C10 C11 C12 C13 -179.949 20.000 3
PC6 var_38 C11 C12 C13 C14 180.000 20.000 3
PC6 var_39 C12 C13 C14 C15 179.949 20.000 3
PC6 var_40 C13 C14 C15 C16 -179.998 20.000 3
PC6 var_41 C14 C15 C16 C17 -179.947 20.000 3
PC6 var_42 C15 C16 C17 C18 180.000 20.000 3
PC6 var_43 C16 C17 C18 C19 179.947 20.000 3
PC6 var_44 C17 C18 C19 C20 179.998 20.000 3
PC6 var_45 C18 C19 C20 C21 -179.949 20.000 3
PC6 var_46 C19 C20 C21 C22 180.000 20.000 3
PC6 var_47 C20 C21 C22 C23 179.949 20.000 3
PC6 var_48 C21 C22 C23 C24 -179.998 20.000 3
PC6 var_49 C22 C23 C24 C25 -179.949 20.000 3
PC6 var_50 C23 C24 C25 H251 -179.996 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
PC6 chir_01 NM3 CE2 CM3 CM2 negativ
PC6 chir_02 C38 C39 C40 O38 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
PC6 plan-1 C26 0.020
PC6 plan-1 O40 0.020
PC6 plan-1 O26 0.020
PC6 plan-1 C27 0.020
PC6 plan-2 C1 0.020
PC6 plan-2 O38 0.020
PC6 plan-2 O1 0.020
PC6 plan-2 C2 0.020
# ------------------------------------------------------
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