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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
PC7 PC7 '"(7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OX' non-polymer 136 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC7
#
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
PC7 O11 O O -0.500 0.000 0.000 0.000
PC7 C11 C C 0.000 -1.141 -0.369 0.355
PC7 C12 C CH2 0.000 -1.723 0.123 1.655
PC7 H121 H H 0.000 -1.933 -0.730 2.305
PC7 H122 H H 0.000 -2.649 0.665 1.457
PC7 C13 C CH2 0.000 -0.721 1.054 2.341
PC7 H131 H H 0.000 -0.511 1.905 1.690
PC7 H132 H H 0.000 0.206 0.510 2.538
PC7 C14 C CH2 0.000 -1.311 1.553 3.662
PC7 H141 H H 0.000 -1.521 0.700 4.312
PC7 H142 H H 0.000 -2.238 2.095 3.464
PC7 C15 C CH2 0.000 -0.309 2.485 4.348
PC7 H151 H H 0.000 -0.099 3.336 3.697
PC7 H152 H H 0.000 0.618 1.941 4.545
PC7 C16 C CH2 0.000 -0.900 2.984 5.668
PC7 H161 H H 0.000 -1.110 2.131 6.317
PC7 H162 H H 0.000 -1.826 3.527 5.470
PC7 C17 C CH2 0.000 0.102 3.914 6.355
PC7 H171 H H 0.000 0.312 4.765 5.703
PC7 H172 H H 0.000 1.028 3.370 6.551
PC7 C18 C CH2 0.000 -0.488 4.415 7.675
PC7 H181 H H 0.000 -0.699 3.563 8.324
PC7 H182 H H 0.000 -1.414 4.958 7.476
PC7 C19 C CH2 0.000 0.513 5.346 8.361
PC7 H191 H H 0.000 0.724 6.197 7.710
PC7 H192 H H 0.000 1.440 4.801 8.558
PC7 C20 C CH2 0.000 -0.077 5.845 9.682
PC7 H201 H H 0.000 -0.286 4.992 10.332
PC7 H202 H H 0.000 -1.004 6.387 9.484
PC7 C21 C CH2 0.000 0.925 6.777 10.368
PC7 H211 H H 0.000 1.135 7.628 9.717
PC7 H212 H H 0.000 1.852 6.233 10.565
PC7 C22 C CH2 0.000 0.335 7.276 11.688
PC7 H221 H H 0.000 0.124 6.424 12.338
PC7 H222 H H 0.000 -0.592 7.819 11.490
PC7 C23 C CH2 0.000 1.337 8.207 12.374
PC7 H231 H H 0.000 1.547 9.057 11.723
PC7 H232 H H 0.000 2.263 7.662 12.571
PC7 C24 C CH2 0.000 0.746 8.707 13.695
PC7 H241 H H 0.000 0.535 7.855 14.344
PC7 H242 H H 0.000 -0.180 9.250 13.496
PC7 C25 C CH2 0.000 1.747 9.637 14.381
PC7 H251 H H 0.000 1.958 10.488 13.730
PC7 H252 H H 0.000 2.674 9.093 14.578
PC7 C26 C CH3 0.000 1.158 10.137 15.701
PC7 H263 H H 0.000 1.849 10.782 16.179
PC7 H262 H H 0.000 0.258 10.665 15.512
PC7 H261 H H 0.000 0.953 9.312 16.335
PC7 O3 O O2 -0.500 -1.800 -1.148 -0.370
PC7 C3 C CH2 0.000 -1.287 -1.678 -1.676
PC7 H31 H H 0.000 -0.360 -2.221 -1.478
PC7 H32 H H 0.000 -1.078 -0.826 -2.325
PC7 C2 C CH1 0.000 -2.289 -2.610 -2.362
PC7 H2 H H 0.000 -1.808 -3.053 -3.245
PC7 C1 C CH2 0.000 -2.678 -3.737 -1.403
PC7 H11 H H 0.000 -1.803 -4.356 -1.196
PC7 H12 H H 0.000 -3.457 -4.351 -1.860
PC7 O3P O O2 0.000 -3.166 -3.176 -0.182
PC7 P P P 0.000 -3.554 -4.411 0.775
PC7 O2P O OP -0.500 -2.383 -5.309 0.924
PC7 O4P O O2 0.000 -3.990 -3.853 2.221
PC7 C4 C CH2 0.000 -4.207 -4.992 3.055
PC7 H41 H H 0.000 -3.285 -5.573 3.124
PC7 H42 H H 0.000 -4.995 -5.613 2.624
PC7 C5 C CH2 0.000 -4.626 -4.529 4.452
PC7 H51 H H 0.000 -3.891 -3.817 4.835
PC7 H52 H H 0.000 -4.677 -5.391 5.120
PC7 N N NT 1.000 -5.944 -3.884 4.379
PC7 C6 C CH3 0.000 -5.840 -2.650 3.589
PC7 H63 H H 0.000 -6.732 -2.088 3.693
PC7 H62 H H 0.000 -5.020 -2.077 3.935
PC7 H61 H H 0.000 -5.695 -2.895 2.569
PC7 C8 C CH3 0.000 -6.405 -3.559 5.736
PC7 H83 H H 0.000 -7.355 -3.093 5.684
PC7 H82 H H 0.000 -6.479 -4.448 6.307
PC7 H81 H H 0.000 -5.714 -2.901 6.196
PC7 C7 C CH3 0.000 -6.901 -4.797 3.741
PC7 H73 H H 0.000 -7.851 -4.331 3.688
PC7 H72 H H 0.000 -6.568 -5.031 2.764
PC7 H71 H H 0.000 -6.976 -5.686 4.312
PC7 O1P O OP -0.500 -4.683 -5.164 0.176
PC7 O2 O O2 -0.500 -3.524 -1.882 -2.804
PC7 C31 C C 0.000 -4.192 -2.221 -3.806
PC7 O31 O O -0.500 -3.840 -3.208 -4.489
PC7 C32 C CH2 0.000 -5.423 -1.440 -4.189
PC7 H321 H H 0.000 -5.148 -0.404 -4.393
PC7 H322 H H 0.000 -6.143 -1.470 -3.368
PC7 C33 C CH2 0.000 -6.050 -2.059 -5.441
PC7 H331 H H 0.000 -6.325 -3.095 -5.236
PC7 H332 H H 0.000 -5.329 -2.030 -6.261
PC7 C34 C CH2 0.000 -7.300 -1.265 -5.830
PC7 H341 H H 0.000 -7.024 -0.228 -6.034
PC7 H342 H H 0.000 -8.019 -1.294 -5.009
PC7 C35 C CH2 0.000 -7.926 -1.883 -7.082
PC7 H351 H H 0.000 -8.200 -2.920 -6.877
PC7 H352 H H 0.000 -7.205 -1.854 -7.901
PC7 C36 C CH2 0.000 -9.176 -1.091 -7.471
PC7 H361 H H 0.000 -8.900 -0.054 -7.674
PC7 H362 H H 0.000 -9.895 -1.120 -6.650
PC7 C37 C CH2 0.000 -9.802 -1.709 -8.722
PC7 H371 H H 0.000 -10.076 -2.746 -8.517
PC7 H372 H H 0.000 -9.081 -1.680 -9.542
PC7 C38 C CH2 0.000 -11.052 -0.916 -9.111
PC7 H381 H H 0.000 -10.775 0.120 -9.315
PC7 H382 H H 0.000 -11.770 -0.946 -8.290
PC7 C39 C CH2 0.000 -11.679 -1.534 -10.362
PC7 H391 H H 0.000 -11.954 -2.571 -10.157
PC7 H392 H H 0.000 -10.958 -1.506 -11.182
PC7 C40 C CH2 0.000 -12.928 -0.741 -10.752
PC7 H401 H H 0.000 -12.651 0.295 -10.956
PC7 H402 H H 0.000 -13.647 -0.769 -9.931
PC7 C41 C CH2 0.000 -13.555 -1.360 -12.003
PC7 H411 H H 0.000 -13.830 -2.396 -11.797
PC7 H412 H H 0.000 -12.834 -1.332 -12.823
PC7 C42 C CH2 0.000 -14.804 -0.567 -12.393
PC7 H421 H H 0.000 -14.527 0.470 -12.597
PC7 H422 H H 0.000 -15.523 -0.595 -11.572
PC7 C43 C CH2 0.000 -15.431 -1.185 -13.644
PC7 H431 H H 0.000 -15.705 -2.222 -13.438
PC7 H432 H H 0.000 -14.710 -1.157 -14.464
PC7 C44 C CH2 0.000 -16.681 -0.393 -14.033
PC7 H441 H H 0.000 -16.404 0.644 -14.236
PC7 H442 H H 0.000 -17.400 -0.422 -13.212
PC7 C45 C CH2 0.000 -17.307 -1.010 -15.285
PC7 H451 H H 0.000 -17.582 -2.047 -15.080
PC7 H452 H H 0.000 -16.586 -0.981 -16.104
PC7 C46 C CH2 0.000 -18.557 -0.217 -15.674
PC7 H461 H H 0.000 -18.281 0.819 -15.877
PC7 H462 H H 0.000 -19.276 -0.247 -14.853
PC7 C47 C CH2 0.000 -19.183 -0.836 -16.925
PC7 H471 H H 0.000 -19.458 -1.873 -16.720
PC7 H472 H H 0.000 -18.462 -0.806 -17.745
PC7 C48 C CH3 0.000 -20.433 -0.043 -17.314
PC7 H483 H H 0.000 -21.134 -0.070 -16.520
PC7 H482 H H 0.000 -20.169 0.964 -17.514
PC7 H481 H H 0.000 -20.870 -0.469 -18.182
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
PC7 O11 n/a C11 START
PC7 C11 O11 O3 .
PC7 C12 C11 C13 .
PC7 H121 C12 . .
PC7 H122 C12 . .
PC7 C13 C12 C14 .
PC7 H131 C13 . .
PC7 H132 C13 . .
PC7 C14 C13 C15 .
PC7 H141 C14 . .
PC7 H142 C14 . .
PC7 C15 C14 C16 .
PC7 H151 C15 . .
PC7 H152 C15 . .
PC7 C16 C15 C17 .
PC7 H161 C16 . .
PC7 H162 C16 . .
PC7 C17 C16 C18 .
PC7 H171 C17 . .
PC7 H172 C17 . .
PC7 C18 C17 C19 .
PC7 H181 C18 . .
PC7 H182 C18 . .
PC7 C19 C18 C20 .
PC7 H191 C19 . .
PC7 H192 C19 . .
PC7 C20 C19 C21 .
PC7 H201 C20 . .
PC7 H202 C20 . .
PC7 C21 C20 C22 .
PC7 H211 C21 . .
PC7 H212 C21 . .
PC7 C22 C21 C23 .
PC7 H221 C22 . .
PC7 H222 C22 . .
PC7 C23 C22 C24 .
PC7 H231 C23 . .
PC7 H232 C23 . .
PC7 C24 C23 C25 .
PC7 H241 C24 . .
PC7 H242 C24 . .
PC7 C25 C24 C26 .
PC7 H251 C25 . .
PC7 H252 C25 . .
PC7 C26 C25 H261 .
PC7 H263 C26 . .
PC7 H262 C26 . .
PC7 H261 C26 . .
PC7 O3 C11 C3 .
PC7 C3 O3 C2 .
PC7 H31 C3 . .
PC7 H32 C3 . .
PC7 C2 C3 O2 .
PC7 H2 C2 . .
PC7 C1 C2 O3P .
PC7 H11 C1 . .
PC7 H12 C1 . .
PC7 O3P C1 P .
PC7 P O3P O1P .
PC7 O2P P . .
PC7 O4P P C4 .
PC7 C4 O4P C5 .
PC7 H41 C4 . .
PC7 H42 C4 . .
PC7 C5 C4 N .
PC7 H51 C5 . .
PC7 H52 C5 . .
PC7 N C5 C7 .
PC7 C6 N H61 .
PC7 H63 C6 . .
PC7 H62 C6 . .
PC7 H61 C6 . .
PC7 C8 N H81 .
PC7 H83 C8 . .
PC7 H82 C8 . .
PC7 H81 C8 . .
PC7 C7 N H71 .
PC7 H73 C7 . .
PC7 H72 C7 . .
PC7 H71 C7 . .
PC7 O1P P . .
PC7 O2 C2 C31 .
PC7 C31 O2 C32 .
PC7 O31 C31 . .
PC7 C32 C31 C33 .
PC7 H321 C32 . .
PC7 H322 C32 . .
PC7 C33 C32 C34 .
PC7 H331 C33 . .
PC7 H332 C33 . .
PC7 C34 C33 C35 .
PC7 H341 C34 . .
PC7 H342 C34 . .
PC7 C35 C34 C36 .
PC7 H351 C35 . .
PC7 H352 C35 . .
PC7 C36 C35 C37 .
PC7 H361 C36 . .
PC7 H362 C36 . .
PC7 C37 C36 C38 .
PC7 H371 C37 . .
PC7 H372 C37 . .
PC7 C38 C37 C39 .
PC7 H381 C38 . .
PC7 H382 C38 . .
PC7 C39 C38 C40 .
PC7 H391 C39 . .
PC7 H392 C39 . .
PC7 C40 C39 C41 .
PC7 H401 C40 . .
PC7 H402 C40 . .
PC7 C41 C40 C42 .
PC7 H411 C41 . .
PC7 H412 C41 . .
PC7 C42 C41 C43 .
PC7 H421 C42 . .
PC7 H422 C42 . .
PC7 C43 C42 C44 .
PC7 H431 C43 . .
PC7 H432 C43 . .
PC7 C44 C43 C45 .
PC7 H441 C44 . .
PC7 H442 C44 . .
PC7 C45 C44 C46 .
PC7 H451 C45 . .
PC7 H452 C45 . .
PC7 C46 C45 C47 .
PC7 H461 C46 . .
PC7 H462 C46 . .
PC7 C47 C46 C48 .
PC7 H471 C47 . .
PC7 H472 C47 . .
PC7 C48 C47 H481 .
PC7 H483 C48 . .
PC7 H482 C48 . .
PC7 H481 C48 . 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
PC7 C48 C47 single 1.513 0.020
PC7 H481 C48 single 1.059 0.020
PC7 H482 C48 single 1.059 0.020
PC7 H483 C48 single 1.059 0.020
PC7 C47 C46 single 1.524 0.020
PC7 H471 C47 single 1.092 0.020
PC7 H472 C47 single 1.092 0.020
PC7 C46 C45 single 1.524 0.020
PC7 H461 C46 single 1.092 0.020
PC7 H462 C46 single 1.092 0.020
PC7 C45 C44 single 1.524 0.020
PC7 H451 C45 single 1.092 0.020
PC7 H452 C45 single 1.092 0.020
PC7 C44 C43 single 1.524 0.020
PC7 H441 C44 single 1.092 0.020
PC7 H442 C44 single 1.092 0.020
PC7 C43 C42 single 1.524 0.020
PC7 H431 C43 single 1.092 0.020
PC7 H432 C43 single 1.092 0.020
PC7 C42 C41 single 1.524 0.020
PC7 H421 C42 single 1.092 0.020
PC7 H422 C42 single 1.092 0.020
PC7 C41 C40 single 1.524 0.020
PC7 H411 C41 single 1.092 0.020
PC7 H412 C41 single 1.092 0.020
PC7 C40 C39 single 1.524 0.020
PC7 H401 C40 single 1.092 0.020
PC7 H402 C40 single 1.092 0.020
PC7 C39 C38 single 1.524 0.020
PC7 H391 C39 single 1.092 0.020
PC7 H392 C39 single 1.092 0.020
PC7 C38 C37 single 1.524 0.020
PC7 H381 C38 single 1.092 0.020
PC7 H382 C38 single 1.092 0.020
PC7 C37 C36 single 1.524 0.020
PC7 H371 C37 single 1.092 0.020
PC7 H372 C37 single 1.092 0.020
PC7 C36 C35 single 1.524 0.020
PC7 H361 C36 single 1.092 0.020
PC7 H362 C36 single 1.092 0.020
PC7 C35 C34 single 1.524 0.020
PC7 H351 C35 single 1.092 0.020
PC7 H352 C35 single 1.092 0.020
PC7 C34 C33 single 1.524 0.020
PC7 H341 C34 single 1.092 0.020
PC7 H342 C34 single 1.092 0.020
PC7 C33 C32 single 1.524 0.020
PC7 H331 C33 single 1.092 0.020
PC7 H332 C33 single 1.092 0.020
PC7 C32 C31 single 1.510 0.020
PC7 H321 C32 single 1.092 0.020
PC7 H322 C32 single 1.092 0.020
PC7 O31 C31 deloc 1.220 0.020
PC7 C31 O2 deloc 1.454 0.020
PC7 O2 C2 single 1.426 0.020
PC7 C1 C2 single 1.524 0.020
PC7 C2 C3 single 1.524 0.020
PC7 H2 C2 single 1.099 0.020
PC7 O3P C1 single 1.426 0.020
PC7 H11 C1 single 1.092 0.020
PC7 H12 C1 single 1.092 0.020
PC7 P O3P single 1.610 0.020
PC7 O1P P deloc 1.510 0.020
PC7 O2P P deloc 1.510 0.020
PC7 O4P P single 1.610 0.020
PC7 C4 O4P single 1.426 0.020
PC7 C5 C4 single 1.524 0.020
PC7 H41 C4 single 1.092 0.020
PC7 H42 C4 single 1.092 0.020
PC7 N C5 single 1.469 0.020
PC7 H51 C5 single 1.092 0.020
PC7 H52 C5 single 1.092 0.020
PC7 C7 N single 1.469 0.020
PC7 C8 N single 1.469 0.020
PC7 C6 N single 1.469 0.020
PC7 H71 C7 single 1.059 0.020
PC7 H72 C7 single 1.059 0.020
PC7 H73 C7 single 1.059 0.020
PC7 H81 C8 single 1.059 0.020
PC7 H82 C8 single 1.059 0.020
PC7 H83 C8 single 1.059 0.020
PC7 H61 C6 single 1.059 0.020
PC7 H62 C6 single 1.059 0.020
PC7 H63 C6 single 1.059 0.020
PC7 C3 O3 single 1.426 0.020
PC7 H31 C3 single 1.092 0.020
PC7 H32 C3 single 1.092 0.020
PC7 O3 C11 deloc 1.454 0.020
PC7 C11 O11 deloc 1.220 0.020
PC7 C12 C11 single 1.510 0.020
PC7 C13 C12 single 1.524 0.020
PC7 H121 C12 single 1.092 0.020
PC7 H122 C12 single 1.092 0.020
PC7 C14 C13 single 1.524 0.020
PC7 H131 C13 single 1.092 0.020
PC7 H132 C13 single 1.092 0.020
PC7 C15 C14 single 1.524 0.020
PC7 H141 C14 single 1.092 0.020
PC7 H142 C14 single 1.092 0.020
PC7 C16 C15 single 1.524 0.020
PC7 H151 C15 single 1.092 0.020
PC7 H152 C15 single 1.092 0.020
PC7 C17 C16 single 1.524 0.020
PC7 H161 C16 single 1.092 0.020
PC7 H162 C16 single 1.092 0.020
PC7 C18 C17 single 1.524 0.020
PC7 H171 C17 single 1.092 0.020
PC7 H172 C17 single 1.092 0.020
PC7 C19 C18 single 1.524 0.020
PC7 H181 C18 single 1.092 0.020
PC7 H182 C18 single 1.092 0.020
PC7 C20 C19 single 1.524 0.020
PC7 H191 C19 single 1.092 0.020
PC7 H192 C19 single 1.092 0.020
PC7 C21 C20 single 1.524 0.020
PC7 H201 C20 single 1.092 0.020
PC7 H202 C20 single 1.092 0.020
PC7 C22 C21 single 1.524 0.020
PC7 H211 C21 single 1.092 0.020
PC7 H212 C21 single 1.092 0.020
PC7 C23 C22 single 1.524 0.020
PC7 H221 C22 single 1.092 0.020
PC7 H222 C22 single 1.092 0.020
PC7 C24 C23 single 1.524 0.020
PC7 H231 C23 single 1.092 0.020
PC7 H232 C23 single 1.092 0.020
PC7 C25 C24 single 1.524 0.020
PC7 H241 C24 single 1.092 0.020
PC7 H242 C24 single 1.092 0.020
PC7 C26 C25 single 1.513 0.020
PC7 H251 C25 single 1.092 0.020
PC7 H252 C25 single 1.092 0.020
PC7 H261 C26 single 1.059 0.020
PC7 H262 C26 single 1.059 0.020
PC7 H263 C26 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
PC7 O11 C11 C12 120.500 3.000
PC7 O11 C11 O3 119.000 3.000
PC7 C12 C11 O3 120.000 3.000
PC7 C11 C12 H121 109.470 3.000
PC7 C11 C12 H122 109.470 3.000
PC7 C11 C12 C13 109.470 3.000
PC7 H121 C12 H122 107.900 3.000
PC7 H121 C12 C13 109.470 3.000
PC7 H122 C12 C13 109.470 3.000
PC7 C12 C13 H131 109.470 3.000
PC7 C12 C13 H132 109.470 3.000
PC7 C12 C13 C14 111.000 3.000
PC7 H131 C13 H132 107.900 3.000
PC7 H131 C13 C14 109.470 3.000
PC7 H132 C13 C14 109.470 3.000
PC7 C13 C14 H141 109.470 3.000
PC7 C13 C14 H142 109.470 3.000
PC7 C13 C14 C15 111.000 3.000
PC7 H141 C14 H142 107.900 3.000
PC7 H141 C14 C15 109.470 3.000
PC7 H142 C14 C15 109.470 3.000
PC7 C14 C15 H151 109.470 3.000
PC7 C14 C15 H152 109.470 3.000
PC7 C14 C15 C16 111.000 3.000
PC7 H151 C15 H152 107.900 3.000
PC7 H151 C15 C16 109.470 3.000
PC7 H152 C15 C16 109.470 3.000
PC7 C15 C16 H161 109.470 3.000
PC7 C15 C16 H162 109.470 3.000
PC7 C15 C16 C17 111.000 3.000
PC7 H161 C16 H162 107.900 3.000
PC7 H161 C16 C17 109.470 3.000
PC7 H162 C16 C17 109.470 3.000
PC7 C16 C17 H171 109.470 3.000
PC7 C16 C17 H172 109.470 3.000
PC7 C16 C17 C18 111.000 3.000
PC7 H171 C17 H172 107.900 3.000
PC7 H171 C17 C18 109.470 3.000
PC7 H172 C17 C18 109.470 3.000
PC7 C17 C18 H181 109.470 3.000
PC7 C17 C18 H182 109.470 3.000
PC7 C17 C18 C19 111.000 3.000
PC7 H181 C18 H182 107.900 3.000
PC7 H181 C18 C19 109.470 3.000
PC7 H182 C18 C19 109.470 3.000
PC7 C18 C19 H191 109.470 3.000
PC7 C18 C19 H192 109.470 3.000
PC7 C18 C19 C20 111.000 3.000
PC7 H191 C19 H192 107.900 3.000
PC7 H191 C19 C20 109.470 3.000
PC7 H192 C19 C20 109.470 3.000
PC7 C19 C20 H201 109.470 3.000
PC7 C19 C20 H202 109.470 3.000
PC7 C19 C20 C21 111.000 3.000
PC7 H201 C20 H202 107.900 3.000
PC7 H201 C20 C21 109.470 3.000
PC7 H202 C20 C21 109.470 3.000
PC7 C20 C21 H211 109.470 3.000
PC7 C20 C21 H212 109.470 3.000
PC7 C20 C21 C22 111.000 3.000
PC7 H211 C21 H212 107.900 3.000
PC7 H211 C21 C22 109.470 3.000
PC7 H212 C21 C22 109.470 3.000
PC7 C21 C22 H221 109.470 3.000
PC7 C21 C22 H222 109.470 3.000
PC7 C21 C22 C23 111.000 3.000
PC7 H221 C22 H222 107.900 3.000
PC7 H221 C22 C23 109.470 3.000
PC7 H222 C22 C23 109.470 3.000
PC7 C22 C23 H231 109.470 3.000
PC7 C22 C23 H232 109.470 3.000
PC7 C22 C23 C24 111.000 3.000
PC7 H231 C23 H232 107.900 3.000
PC7 H231 C23 C24 109.470 3.000
PC7 H232 C23 C24 109.470 3.000
PC7 C23 C24 H241 109.470 3.000
PC7 C23 C24 H242 109.470 3.000
PC7 C23 C24 C25 111.000 3.000
PC7 H241 C24 H242 107.900 3.000
PC7 H241 C24 C25 109.470 3.000
PC7 H242 C24 C25 109.470 3.000
PC7 C24 C25 H251 109.470 3.000
PC7 C24 C25 H252 109.470 3.000
PC7 C24 C25 C26 111.000 3.000
PC7 H251 C25 H252 107.900 3.000
PC7 H251 C25 C26 109.470 3.000
PC7 H252 C25 C26 109.470 3.000
PC7 C25 C26 H263 109.470 3.000
PC7 C25 C26 H262 109.470 3.000
PC7 C25 C26 H261 109.470 3.000
PC7 H263 C26 H262 109.470 3.000
PC7 H263 C26 H261 109.470 3.000
PC7 H262 C26 H261 109.470 3.000
PC7 C11 O3 C3 120.000 3.000
PC7 O3 C3 H31 109.470 3.000
PC7 O3 C3 H32 109.470 3.000
PC7 O3 C3 C2 109.470 3.000
PC7 H31 C3 H32 107.900 3.000
PC7 H31 C3 C2 109.470 3.000
PC7 H32 C3 C2 109.470 3.000
PC7 C3 C2 H2 108.340 3.000
PC7 C3 C2 C1 109.470 3.000
PC7 C3 C2 O2 109.470 3.000
PC7 H2 C2 C1 108.340 3.000
PC7 H2 C2 O2 109.470 3.000
PC7 C1 C2 O2 109.470 3.000
PC7 C2 C1 H11 109.470 3.000
PC7 C2 C1 H12 109.470 3.000
PC7 C2 C1 O3P 109.470 3.000
PC7 H11 C1 H12 107.900 3.000
PC7 H11 C1 O3P 109.470 3.000
PC7 H12 C1 O3P 109.470 3.000
PC7 C1 O3P P 120.500 3.000
PC7 O3P P O4P 102.600 3.000
PC7 O3P P O2P 108.200 3.000
PC7 O3P P O1P 108.200 3.000
PC7 O4P P O2P 108.200 3.000
PC7 O4P P O1P 108.200 3.000
PC7 O2P P O1P 119.900 3.000
PC7 P O4P C4 120.500 3.000
PC7 O4P C4 H41 109.470 3.000
PC7 O4P C4 H42 109.470 3.000
PC7 O4P C4 C5 109.470 3.000
PC7 H41 C4 H42 107.900 3.000
PC7 H41 C4 C5 109.470 3.000
PC7 H42 C4 C5 109.470 3.000
PC7 C4 C5 H51 109.470 3.000
PC7 C4 C5 H52 109.470 3.000
PC7 C4 C5 N 109.470 3.000
PC7 H51 C5 H52 107.900 3.000
PC7 H51 C5 N 109.470 3.000
PC7 H52 C5 N 109.470 3.000
PC7 C5 N C6 109.470 3.000
PC7 C5 N C8 109.470 3.000
PC7 C5 N C7 109.470 3.000
PC7 C6 N C8 109.470 3.000
PC7 C6 N C7 109.470 3.000
PC7 C8 N C7 109.470 3.000
PC7 N C6 H63 109.470 3.000
PC7 N C6 H62 109.470 3.000
PC7 N C6 H61 109.470 3.000
PC7 H63 C6 H62 109.470 3.000
PC7 H63 C6 H61 109.470 3.000
PC7 H62 C6 H61 109.470 3.000
PC7 N C8 H83 109.470 3.000
PC7 N C8 H82 109.470 3.000
PC7 N C8 H81 109.470 3.000
PC7 H83 C8 H82 109.470 3.000
PC7 H83 C8 H81 109.470 3.000
PC7 H82 C8 H81 109.470 3.000
PC7 N C7 H73 109.470 3.000
PC7 N C7 H72 109.470 3.000
PC7 N C7 H71 109.470 3.000
PC7 H73 C7 H72 109.470 3.000
PC7 H73 C7 H71 109.470 3.000
PC7 H72 C7 H71 109.470 3.000
PC7 C2 O2 C31 111.800 3.000
PC7 O2 C31 O31 119.000 3.000
PC7 O2 C31 C32 120.000 3.000
PC7 O31 C31 C32 120.500 3.000
PC7 C31 C32 H321 109.470 3.000
PC7 C31 C32 H322 109.470 3.000
PC7 C31 C32 C33 109.470 3.000
PC7 H321 C32 H322 107.900 3.000
PC7 H321 C32 C33 109.470 3.000
PC7 H322 C32 C33 109.470 3.000
PC7 C32 C33 H331 109.470 3.000
PC7 C32 C33 H332 109.470 3.000
PC7 C32 C33 C34 111.000 3.000
PC7 H331 C33 H332 107.900 3.000
PC7 H331 C33 C34 109.470 3.000
PC7 H332 C33 C34 109.470 3.000
PC7 C33 C34 H341 109.470 3.000
PC7 C33 C34 H342 109.470 3.000
PC7 C33 C34 C35 111.000 3.000
PC7 H341 C34 H342 107.900 3.000
PC7 H341 C34 C35 109.470 3.000
PC7 H342 C34 C35 109.470 3.000
PC7 C34 C35 H351 109.470 3.000
PC7 C34 C35 H352 109.470 3.000
PC7 C34 C35 C36 111.000 3.000
PC7 H351 C35 H352 107.900 3.000
PC7 H351 C35 C36 109.470 3.000
PC7 H352 C35 C36 109.470 3.000
PC7 C35 C36 H361 109.470 3.000
PC7 C35 C36 H362 109.470 3.000
PC7 C35 C36 C37 111.000 3.000
PC7 H361 C36 H362 107.900 3.000
PC7 H361 C36 C37 109.470 3.000
PC7 H362 C36 C37 109.470 3.000
PC7 C36 C37 H371 109.470 3.000
PC7 C36 C37 H372 109.470 3.000
PC7 C36 C37 C38 111.000 3.000
PC7 H371 C37 H372 107.900 3.000
PC7 H371 C37 C38 109.470 3.000
PC7 H372 C37 C38 109.470 3.000
PC7 C37 C38 H381 109.470 3.000
PC7 C37 C38 H382 109.470 3.000
PC7 C37 C38 C39 111.000 3.000
PC7 H381 C38 H382 107.900 3.000
PC7 H381 C38 C39 109.470 3.000
PC7 H382 C38 C39 109.470 3.000
PC7 C38 C39 H391 109.470 3.000
PC7 C38 C39 H392 109.470 3.000
PC7 C38 C39 C40 111.000 3.000
PC7 H391 C39 H392 107.900 3.000
PC7 H391 C39 C40 109.470 3.000
PC7 H392 C39 C40 109.470 3.000
PC7 C39 C40 H401 109.470 3.000
PC7 C39 C40 H402 109.470 3.000
PC7 C39 C40 C41 111.000 3.000
PC7 H401 C40 H402 107.900 3.000
PC7 H401 C40 C41 109.470 3.000
PC7 H402 C40 C41 109.470 3.000
PC7 C40 C41 H411 109.470 3.000
PC7 C40 C41 H412 109.470 3.000
PC7 C40 C41 C42 111.000 3.000
PC7 H411 C41 H412 107.900 3.000
PC7 H411 C41 C42 109.470 3.000
PC7 H412 C41 C42 109.470 3.000
PC7 C41 C42 H421 109.470 3.000
PC7 C41 C42 H422 109.470 3.000
PC7 C41 C42 C43 111.000 3.000
PC7 H421 C42 H422 107.900 3.000
PC7 H421 C42 C43 109.470 3.000
PC7 H422 C42 C43 109.470 3.000
PC7 C42 C43 H431 109.470 3.000
PC7 C42 C43 H432 109.470 3.000
PC7 C42 C43 C44 111.000 3.000
PC7 H431 C43 H432 107.900 3.000
PC7 H431 C43 C44 109.470 3.000
PC7 H432 C43 C44 109.470 3.000
PC7 C43 C44 H441 109.470 3.000
PC7 C43 C44 H442 109.470 3.000
PC7 C43 C44 C45 111.000 3.000
PC7 H441 C44 H442 107.900 3.000
PC7 H441 C44 C45 109.470 3.000
PC7 H442 C44 C45 109.470 3.000
PC7 C44 C45 H451 109.470 3.000
PC7 C44 C45 H452 109.470 3.000
PC7 C44 C45 C46 111.000 3.000
PC7 H451 C45 H452 107.900 3.000
PC7 H451 C45 C46 109.470 3.000
PC7 H452 C45 C46 109.470 3.000
PC7 C45 C46 H461 109.470 3.000
PC7 C45 C46 H462 109.470 3.000
PC7 C45 C46 C47 111.000 3.000
PC7 H461 C46 H462 107.900 3.000
PC7 H461 C46 C47 109.470 3.000
PC7 H462 C46 C47 109.470 3.000
PC7 C46 C47 H471 109.470 3.000
PC7 C46 C47 H472 109.470 3.000
PC7 C46 C47 C48 111.000 3.000
PC7 H471 C47 H472 107.900 3.000
PC7 H471 C47 C48 109.470 3.000
PC7 H472 C47 C48 109.470 3.000
PC7 C47 C48 H483 109.470 3.000
PC7 C47 C48 H482 109.470 3.000
PC7 C47 C48 H481 109.470 3.000
PC7 H483 C48 H482 109.470 3.000
PC7 H483 C48 H481 109.470 3.000
PC7 H482 C48 H481 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
PC7 var_1 O11 C11 C12 C13 0.048 20.000 3
PC7 var_2 C11 C12 C13 C14 -179.991 20.000 3
PC7 var_3 C12 C13 C14 C15 -179.965 20.000 3
PC7 var_4 C13 C14 C15 C16 179.983 20.000 3
PC7 var_5 C14 C15 C16 C17 179.957 20.000 3
PC7 var_6 C15 C16 C17 C18 179.974 20.000 3
PC7 var_7 C16 C17 C18 C19 180.000 20.000 3
PC7 var_8 C17 C18 C19 C20 -179.957 20.000 3
PC7 var_9 C18 C19 C20 C21 -179.957 20.000 3
PC7 var_10 C19 C20 C21 C22 179.983 20.000 3
PC7 var_11 C20 C21 C22 C23 179.965 20.000 3
PC7 var_12 C21 C22 C23 C24 179.983 20.000 3
PC7 var_13 C22 C23 C24 C25 179.992 20.000 3
PC7 var_14 C23 C24 C25 C26 -179.991 20.000 3
PC7 var_15 C24 C25 C26 H261 60.012 20.000 3
PC7 var_16 O11 C11 O3 C3 -0.117 20.000 1
PC7 var_17 C11 O3 C3 C2 -179.981 20.000 1
PC7 var_18 O3 C3 C2 O2 66.685 20.000 3
PC7 var_19 C3 C2 C1 O3P 55.024 20.000 3
PC7 var_20 C2 C1 O3P P -179.985 20.000 1
PC7 var_21 C1 O3P P O1P -65.059 20.000 1
PC7 var_22 O3P P O4P C4 -175.015 20.000 1
PC7 var_23 P O4P C4 C5 179.982 20.000 1
PC7 var_24 O4P C4 C5 N 66.535 20.000 3
PC7 var_25 C4 C5 N C7 54.427 20.000 1
PC7 var_26 C5 N C6 H61 71.113 20.000 1
PC7 var_27 C5 N C8 H81 59.973 20.000 1
PC7 var_28 C5 N C7 H71 60.046 20.000 1
PC7 var_29 C3 C2 O2 C31 149.414 20.000 1
PC7 var_30 C2 O2 C31 C32 179.953 20.000 1
PC7 var_31 O2 C31 C32 C33 179.983 20.000 3
PC7 var_32 C31 C32 C33 C34 -179.978 20.000 3
PC7 var_33 C32 C33 C34 C35 180.000 20.000 3
PC7 var_34 C33 C34 C35 C36 179.986 20.000 3
PC7 var_35 C34 C35 C36 C37 180.000 20.000 3
PC7 var_36 C35 C36 C37 C38 180.000 20.000 3
PC7 var_37 C36 C37 C38 C39 -179.977 20.000 3
PC7 var_38 C37 C38 C39 C40 -179.963 20.000 3
PC7 var_39 C38 C39 C40 C41 -179.986 20.000 3
PC7 var_40 C39 C40 C41 C42 180.000 20.000 3
PC7 var_41 C40 C41 C42 C43 180.000 20.000 3
PC7 var_42 C41 C42 C43 C44 179.963 20.000 3
PC7 var_43 C42 C43 C44 C45 179.949 20.000 3
PC7 var_44 C43 C44 C45 C46 180.000 20.000 3
PC7 var_45 C44 C45 C46 C47 -179.986 20.000 3
PC7 var_46 C45 C46 C47 C48 180.000 20.000 3
PC7 var_47 C46 C47 C48 H481 180.000 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
PC7 chir_01 C2 O2 C1 C3 positiv
PC7 chir_02 N C5 C7 C8 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
PC7 plan-1 C31 0.020
PC7 plan-1 C32 0.020
PC7 plan-1 O31 0.020
PC7 plan-1 O2 0.020
PC7 plan-2 C11 0.020
PC7 plan-2 O3 0.020
PC7 plan-2 O11 0.020
PC7 plan-2 C12 0.020
# ------------------------------------------------------
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