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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
PCK PCK '"(7R,18S,19R)-18,19-DIBROMO-7-{[(9S,' non-polymer 142 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCK
#
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
PCK BR2 BR BR 0.000 0.000 0.000 0.000
PCK C20 C CH1 0.000 -0.406 1.452 1.262
PCK H20 H H 0.000 -0.767 2.330 0.707
PCK C21 C CH2 0.000 0.859 1.824 2.036
PCK H211 H H 0.000 1.266 0.932 2.516
PCK H212 H H 0.000 0.614 2.566 2.798
PCK C22 C CH2 0.000 1.896 2.404 1.072
PCK H221 H H 0.000 1.487 3.296 0.592
PCK H222 H H 0.000 2.140 1.661 0.310
PCK C23 C CH2 0.000 3.162 2.776 1.846
PCK H231 H H 0.000 3.569 1.884 2.326
PCK H232 H H 0.000 2.916 3.518 2.609
PCK C24 C CH2 0.000 4.198 3.356 0.882
PCK H241 H H 0.000 3.789 4.248 0.402
PCK H242 H H 0.000 4.441 2.613 0.119
PCK C25 C CH2 0.000 5.464 3.728 1.656
PCK H251 H H 0.000 5.872 2.836 2.136
PCK H252 H H 0.000 5.219 4.470 2.419
PCK C26 C CH2 0.000 6.501 4.308 0.692
PCK H261 H H 0.000 6.091 5.200 0.212
PCK H262 H H 0.000 6.744 3.565 -0.071
PCK C27 C CH2 0.000 7.766 4.680 1.466
PCK H271 H H 0.000 8.173 3.788 1.946
PCK H272 H H 0.000 7.520 5.422 2.228
PCK C28 C CH3 0.000 8.803 5.260 0.502
PCK H283 H H 0.000 9.043 4.541 -0.240
PCK H282 H H 0.000 8.410 6.127 0.034
PCK H281 H H 0.000 9.682 5.519 1.036
PCK C19 C CH1 0.000 -1.486 0.989 2.241
PCK H19 H H 0.000 -1.125 0.112 2.796
PCK BR1 BR BR 0.000 -1.893 2.442 3.502
PCK C18 C CH2 0.000 -2.752 0.618 1.466
PCK H181 H H 0.000 -2.507 -0.125 0.704
PCK H182 H H 0.000 -3.159 1.510 0.986
PCK C17 C CH2 0.000 -3.788 0.037 2.431
PCK H171 H H 0.000 -4.031 0.780 3.193
PCK H172 H H 0.000 -3.379 -0.854 2.911
PCK C16 C CH2 0.000 -5.055 -0.334 1.656
PCK H161 H H 0.000 -4.810 -1.076 0.894
PCK H162 H H 0.000 -5.462 0.558 1.176
PCK C15 C CH2 0.000 -6.091 -0.915 2.621
PCK H151 H H 0.000 -6.334 -0.172 3.383
PCK H152 H H 0.000 -5.682 -1.806 3.101
PCK C14 C CH2 0.000 -7.356 -1.286 1.846
PCK H141 H H 0.000 -7.111 -2.029 1.084
PCK H142 H H 0.000 -7.764 -0.394 1.366
PCK C13 C CH2 0.000 -8.392 -1.867 2.811
PCK H131 H H 0.000 -8.635 -1.124 3.573
PCK H132 H H 0.000 -7.983 -2.758 3.291
PCK C12 C CH2 0.000 -9.659 -2.238 2.036
PCK H121 H H 0.000 -9.414 -2.981 1.274
PCK H122 H H 0.000 -10.066 -1.346 1.556
PCK C11 C C 0.000 -10.680 -2.809 2.987
PCK O11 O O -0.500 -10.412 -2.912 4.204
PCK O3 O O2 -0.500 -11.795 -3.181 2.558
PCK C3 C CH2 0.000 -12.859 -3.758 3.441
PCK H31 H H 0.000 -13.102 -3.014 4.203
PCK H32 H H 0.000 -12.450 -4.649 3.922
PCK C2 C CH1 0.000 -14.126 -4.131 2.667
PCK H2 H H 0.000 -14.812 -4.653 3.348
PCK C1 C CH2 0.000 -13.762 -5.076 1.520
PCK H11 H H 0.000 -14.650 -5.272 0.915
PCK H12 H H 0.000 -13.388 -6.017 1.930
PCK O3P O O2 0.000 -12.752 -4.474 0.708
PCK P P P 0.000 -12.421 -5.518 -0.472
PCK O2P O OP -0.500 -13.672 -5.870 -1.187
PCK O4P O O2 0.000 -11.382 -4.850 -1.504
PCK C4 C CH2 0.000 -11.220 -5.773 -2.583
PCK H41 H H 0.000 -12.187 -5.947 -3.061
PCK H42 H H 0.000 -10.831 -6.718 -2.198
PCK C5 C CH2 0.000 -10.240 -5.195 -3.606
PCK H51 H H 0.000 -10.572 -4.199 -3.906
PCK H52 H H 0.000 -10.205 -5.845 -4.484
PCK N N NT 1.000 -8.902 -5.108 -3.006
PCK C6 C CH3 0.000 -8.919 -4.132 -1.908
PCK H63 H H 0.000 -7.926 -3.928 -1.602
PCK H62 H H 0.000 -9.378 -3.236 -2.240
PCK H61 H H 0.000 -9.466 -4.528 -1.093
PCK C8 C CH3 0.000 -7.935 -4.680 -4.026
PCK H83 H H 0.000 -6.970 -4.617 -3.594
PCK H82 H H 0.000 -7.922 -5.384 -4.817
PCK H81 H H 0.000 -8.215 -3.731 -4.403
PCK C7 C CH3 0.000 -8.511 -6.425 -2.484
PCK H73 H H 0.000 -7.547 -6.362 -2.052
PCK H72 H H 0.000 -9.208 -6.734 -1.749
PCK H71 H H 0.000 -8.498 -7.129 -3.276
PCK O1P O OP -0.500 -11.821 -6.745 0.107
PCK O2 O O2 -0.500 -14.824 -2.923 2.116
PCK C31 C C 0.000 -16.063 -2.867 1.954
PCK O31 O O -0.500 -16.779 -3.847 2.259
PCK C32 C CH2 0.000 -16.694 -1.618 1.394
PCK H321 H H 0.000 -16.289 -1.421 0.399
PCK H322 H H 0.000 -16.473 -0.774 2.050
PCK C33 C CH2 0.000 -18.210 -1.811 1.301
PCK H331 H H 0.000 -18.613 -2.009 2.296
PCK H332 H H 0.000 -18.429 -2.657 0.646
PCK C34 C CH2 0.000 -18.851 -0.543 0.732
PCK H341 H H 0.000 -18.446 -0.346 -0.263
PCK H342 H H 0.000 -18.630 0.302 1.387
PCK C35 C CH2 0.000 -20.366 -0.736 0.639
PCK H351 H H 0.000 -20.769 -0.933 1.634
PCK H352 H H 0.000 -20.585 -1.582 -0.016
PCK C36 C CH2 0.000 -21.007 0.531 0.069
PCK H361 H H 0.000 -20.601 0.728 -0.925
PCK H362 H H 0.000 -20.786 1.376 0.725
PCK C37 C CH2 0.000 -22.521 0.339 -0.025
PCK H371 H H 0.000 -22.925 0.140 0.970
PCK H372 H H 0.000 -22.740 -0.507 -0.681
PCK C38 C CH2 0.000 -23.162 1.607 -0.593
PCK H381 H H 0.000 -22.757 1.805 -1.588
PCK H382 H H 0.000 -22.942 2.451 0.063
PCK C39 C CH1 0.000 -24.677 1.414 -0.687
PCK H39 H H 0.000 -25.071 1.127 0.297
PCK BR3 BR BR 0.000 -25.078 -0.002 -1.992
PCK C40 C CH1 0.000 -25.331 2.722 -1.137
PCK H40 H H 0.000 -25.107 3.513 -0.408
PCK BR4 BR BR 0.000 -24.624 3.236 -2.899
PCK C41 C CH2 0.000 -26.845 2.529 -1.231
PCK H411 H H 0.000 -27.224 2.158 -0.276
PCK H412 H H 0.000 -27.071 1.806 -2.017
PCK C42 C CH2 0.000 -27.510 3.868 -1.560
PCK H421 H H 0.000 -27.129 4.238 -2.514
PCK H422 H H 0.000 -27.282 4.590 -0.773
PCK C43 C CH2 0.000 -29.025 3.675 -1.654
PCK H431 H H 0.000 -29.404 3.303 -0.700
PCK H432 H H 0.000 -29.251 2.952 -2.441
PCK C44 C CH2 0.000 -29.690 5.013 -1.982
PCK H441 H H 0.000 -29.309 5.384 -2.936
PCK H442 H H 0.000 -29.461 5.735 -1.195
PCK C45 C CH2 0.000 -31.205 4.821 -2.076
PCK H451 H H 0.000 -31.583 4.450 -1.121
PCK H452 H H 0.000 -31.431 4.098 -2.862
PCK C46 C CH2 0.000 -31.870 6.159 -2.405
PCK H461 H H 0.000 -31.488 6.529 -3.359
PCK H462 H H 0.000 -31.641 6.881 -1.618
PCK C47 C CH2 0.000 -33.385 5.967 -2.499
PCK H471 H H 0.000 -33.764 5.595 -1.545
PCK H472 H H 0.000 -33.612 5.244 -3.286
PCK C48 C CH3 0.000 -34.049 7.304 -2.827
PCK H483 H H 0.000 -33.683 7.667 -3.753
PCK H482 H H 0.000 -35.100 7.174 -2.893
PCK H481 H H 0.000 -33.831 8.008 -2.064
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
PCK BR2 n/a C20 START
PCK C20 BR2 C19 .
PCK H20 C20 . .
PCK C21 C20 C22 .
PCK H211 C21 . .
PCK H212 C21 . .
PCK C22 C21 C23 .
PCK H221 C22 . .
PCK H222 C22 . .
PCK C23 C22 C24 .
PCK H231 C23 . .
PCK H232 C23 . .
PCK C24 C23 C25 .
PCK H241 C24 . .
PCK H242 C24 . .
PCK C25 C24 C26 .
PCK H251 C25 . .
PCK H252 C25 . .
PCK C26 C25 C27 .
PCK H261 C26 . .
PCK H262 C26 . .
PCK C27 C26 C28 .
PCK H271 C27 . .
PCK H272 C27 . .
PCK C28 C27 H281 .
PCK H283 C28 . .
PCK H282 C28 . .
PCK H281 C28 . .
PCK C19 C20 C18 .
PCK H19 C19 . .
PCK BR1 C19 . .
PCK C18 C19 C17 .
PCK H181 C18 . .
PCK H182 C18 . .
PCK C17 C18 C16 .
PCK H171 C17 . .
PCK H172 C17 . .
PCK C16 C17 C15 .
PCK H161 C16 . .
PCK H162 C16 . .
PCK C15 C16 C14 .
PCK H151 C15 . .
PCK H152 C15 . .
PCK C14 C15 C13 .
PCK H141 C14 . .
PCK H142 C14 . .
PCK C13 C14 C12 .
PCK H131 C13 . .
PCK H132 C13 . .
PCK C12 C13 C11 .
PCK H121 C12 . .
PCK H122 C12 . .
PCK C11 C12 O3 .
PCK O11 C11 . .
PCK O3 C11 C3 .
PCK C3 O3 C2 .
PCK H31 C3 . .
PCK H32 C3 . .
PCK C2 C3 O2 .
PCK H2 C2 . .
PCK C1 C2 O3P .
PCK H11 C1 . .
PCK H12 C1 . .
PCK O3P C1 P .
PCK P O3P O1P .
PCK O2P P . .
PCK O4P P C4 .
PCK C4 O4P C5 .
PCK H41 C4 . .
PCK H42 C4 . .
PCK C5 C4 N .
PCK H51 C5 . .
PCK H52 C5 . .
PCK N C5 C7 .
PCK C6 N H61 .
PCK H63 C6 . .
PCK H62 C6 . .
PCK H61 C6 . .
PCK C8 N H81 .
PCK H83 C8 . .
PCK H82 C8 . .
PCK H81 C8 . .
PCK C7 N H71 .
PCK H73 C7 . .
PCK H72 C7 . .
PCK H71 C7 . .
PCK O1P P . .
PCK O2 C2 C31 .
PCK C31 O2 C32 .
PCK O31 C31 . .
PCK C32 C31 C33 .
PCK H321 C32 . .
PCK H322 C32 . .
PCK C33 C32 C34 .
PCK H331 C33 . .
PCK H332 C33 . .
PCK C34 C33 C35 .
PCK H341 C34 . .
PCK H342 C34 . .
PCK C35 C34 C36 .
PCK H351 C35 . .
PCK H352 C35 . .
PCK C36 C35 C37 .
PCK H361 C36 . .
PCK H362 C36 . .
PCK C37 C36 C38 .
PCK H371 C37 . .
PCK H372 C37 . .
PCK C38 C37 C39 .
PCK H381 C38 . .
PCK H382 C38 . .
PCK C39 C38 C40 .
PCK H39 C39 . .
PCK BR3 C39 . .
PCK C40 C39 C41 .
PCK H40 C40 . .
PCK BR4 C40 . .
PCK C41 C40 C42 .
PCK H411 C41 . .
PCK H412 C41 . .
PCK C42 C41 C43 .
PCK H421 C42 . .
PCK H422 C42 . .
PCK C43 C42 C44 .
PCK H431 C43 . .
PCK H432 C43 . .
PCK C44 C43 C45 .
PCK H441 C44 . .
PCK H442 C44 . .
PCK C45 C44 C46 .
PCK H451 C45 . .
PCK H452 C45 . .
PCK C46 C45 C47 .
PCK H461 C46 . .
PCK H462 C46 . .
PCK C47 C46 C48 .
PCK H471 C47 . .
PCK H472 C47 . .
PCK C48 C47 H481 .
PCK H483 C48 . .
PCK H482 C48 . .
PCK 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
PCK C48 C47 single 1.513 0.020
PCK H481 C48 single 1.059 0.020
PCK H482 C48 single 1.059 0.020
PCK H483 C48 single 1.059 0.020
PCK C47 C46 single 1.524 0.020
PCK H471 C47 single 1.092 0.020
PCK H472 C47 single 1.092 0.020
PCK C46 C45 single 1.524 0.020
PCK H461 C46 single 1.092 0.020
PCK H462 C46 single 1.092 0.020
PCK C45 C44 single 1.524 0.020
PCK H451 C45 single 1.092 0.020
PCK H452 C45 single 1.092 0.020
PCK C44 C43 single 1.524 0.020
PCK H441 C44 single 1.092 0.020
PCK H442 C44 single 1.092 0.020
PCK C43 C42 single 1.524 0.020
PCK H431 C43 single 1.092 0.020
PCK H432 C43 single 1.092 0.020
PCK C42 C41 single 1.524 0.020
PCK H421 C42 single 1.092 0.020
PCK H422 C42 single 1.092 0.020
PCK C41 C40 single 1.524 0.020
PCK H411 C41 single 1.092 0.020
PCK H412 C41 single 1.092 0.020
PCK BR4 C40 single 2.015 0.020
PCK C40 C39 single 1.524 0.020
PCK H40 C40 single 1.099 0.020
PCK BR3 C39 single 2.015 0.020
PCK C39 C38 single 1.524 0.020
PCK H39 C39 single 1.099 0.020
PCK C38 C37 single 1.524 0.020
PCK H381 C38 single 1.092 0.020
PCK H382 C38 single 1.092 0.020
PCK C37 C36 single 1.524 0.020
PCK H371 C37 single 1.092 0.020
PCK H372 C37 single 1.092 0.020
PCK C36 C35 single 1.524 0.020
PCK H361 C36 single 1.092 0.020
PCK H362 C36 single 1.092 0.020
PCK C35 C34 single 1.524 0.020
PCK H351 C35 single 1.092 0.020
PCK H352 C35 single 1.092 0.020
PCK C34 C33 single 1.524 0.020
PCK H341 C34 single 1.092 0.020
PCK H342 C34 single 1.092 0.020
PCK C33 C32 single 1.524 0.020
PCK H331 C33 single 1.092 0.020
PCK H332 C33 single 1.092 0.020
PCK C32 C31 single 1.510 0.020
PCK H321 C32 single 1.092 0.020
PCK H322 C32 single 1.092 0.020
PCK O31 C31 deloc 1.220 0.020
PCK C31 O2 deloc 1.454 0.020
PCK O2 C2 single 1.426 0.020
PCK C1 C2 single 1.524 0.020
PCK C2 C3 single 1.524 0.020
PCK H2 C2 single 1.099 0.020
PCK O3P C1 single 1.426 0.020
PCK H11 C1 single 1.092 0.020
PCK H12 C1 single 1.092 0.020
PCK P O3P single 1.610 0.020
PCK O1P P deloc 1.510 0.020
PCK O2P P deloc 1.510 0.020
PCK O4P P single 1.610 0.020
PCK C4 O4P single 1.426 0.020
PCK C5 C4 single 1.524 0.020
PCK H41 C4 single 1.092 0.020
PCK H42 C4 single 1.092 0.020
PCK N C5 single 1.469 0.020
PCK H51 C5 single 1.092 0.020
PCK H52 C5 single 1.092 0.020
PCK C7 N single 1.469 0.020
PCK C8 N single 1.469 0.020
PCK C6 N single 1.469 0.020
PCK H71 C7 single 1.059 0.020
PCK H72 C7 single 1.059 0.020
PCK H73 C7 single 1.059 0.020
PCK H81 C8 single 1.059 0.020
PCK H82 C8 single 1.059 0.020
PCK H83 C8 single 1.059 0.020
PCK H61 C6 single 1.059 0.020
PCK H62 C6 single 1.059 0.020
PCK H63 C6 single 1.059 0.020
PCK C3 O3 single 1.426 0.020
PCK H31 C3 single 1.092 0.020
PCK H32 C3 single 1.092 0.020
PCK O3 C11 deloc 1.454 0.020
PCK O11 C11 deloc 1.220 0.020
PCK C11 C12 single 1.510 0.020
PCK C12 C13 single 1.524 0.020
PCK H121 C12 single 1.092 0.020
PCK H122 C12 single 1.092 0.020
PCK C13 C14 single 1.524 0.020
PCK H131 C13 single 1.092 0.020
PCK H132 C13 single 1.092 0.020
PCK C14 C15 single 1.524 0.020
PCK H141 C14 single 1.092 0.020
PCK H142 C14 single 1.092 0.020
PCK C15 C16 single 1.524 0.020
PCK H151 C15 single 1.092 0.020
PCK H152 C15 single 1.092 0.020
PCK C16 C17 single 1.524 0.020
PCK H161 C16 single 1.092 0.020
PCK H162 C16 single 1.092 0.020
PCK C17 C18 single 1.524 0.020
PCK H171 C17 single 1.092 0.020
PCK H172 C17 single 1.092 0.020
PCK C18 C19 single 1.524 0.020
PCK H181 C18 single 1.092 0.020
PCK H182 C18 single 1.092 0.020
PCK BR1 C19 single 2.015 0.020
PCK C19 C20 single 1.524 0.020
PCK H19 C19 single 1.099 0.020
PCK C20 BR2 single 2.015 0.020
PCK C21 C20 single 1.524 0.020
PCK H20 C20 single 1.099 0.020
PCK C22 C21 single 1.524 0.020
PCK H211 C21 single 1.092 0.020
PCK H212 C21 single 1.092 0.020
PCK C23 C22 single 1.524 0.020
PCK H221 C22 single 1.092 0.020
PCK H222 C22 single 1.092 0.020
PCK C24 C23 single 1.524 0.020
PCK H231 C23 single 1.092 0.020
PCK H232 C23 single 1.092 0.020
PCK C25 C24 single 1.524 0.020
PCK H241 C24 single 1.092 0.020
PCK H242 C24 single 1.092 0.020
PCK C26 C25 single 1.524 0.020
PCK H251 C25 single 1.092 0.020
PCK H252 C25 single 1.092 0.020
PCK C27 C26 single 1.524 0.020
PCK H261 C26 single 1.092 0.020
PCK H262 C26 single 1.092 0.020
PCK C28 C27 single 1.513 0.020
PCK H271 C27 single 1.092 0.020
PCK H272 C27 single 1.092 0.020
PCK H281 C28 single 1.059 0.020
PCK H282 C28 single 1.059 0.020
PCK H283 C28 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
PCK BR2 C20 H20 109.500 3.000
PCK BR2 C20 C21 109.500 3.000
PCK BR2 C20 C19 109.500 3.000
PCK H20 C20 C21 108.340 3.000
PCK H20 C20 C19 108.340 3.000
PCK C21 C20 C19 111.000 3.000
PCK C20 C21 H211 109.470 3.000
PCK C20 C21 H212 109.470 3.000
PCK C20 C21 C22 111.000 3.000
PCK H211 C21 H212 107.900 3.000
PCK H211 C21 C22 109.470 3.000
PCK H212 C21 C22 109.470 3.000
PCK C21 C22 H221 109.470 3.000
PCK C21 C22 H222 109.470 3.000
PCK C21 C22 C23 111.000 3.000
PCK H221 C22 H222 107.900 3.000
PCK H221 C22 C23 109.470 3.000
PCK H222 C22 C23 109.470 3.000
PCK C22 C23 H231 109.470 3.000
PCK C22 C23 H232 109.470 3.000
PCK C22 C23 C24 111.000 3.000
PCK H231 C23 H232 107.900 3.000
PCK H231 C23 C24 109.470 3.000
PCK H232 C23 C24 109.470 3.000
PCK C23 C24 H241 109.470 3.000
PCK C23 C24 H242 109.470 3.000
PCK C23 C24 C25 111.000 3.000
PCK H241 C24 H242 107.900 3.000
PCK H241 C24 C25 109.470 3.000
PCK H242 C24 C25 109.470 3.000
PCK C24 C25 H251 109.470 3.000
PCK C24 C25 H252 109.470 3.000
PCK C24 C25 C26 111.000 3.000
PCK H251 C25 H252 107.900 3.000
PCK H251 C25 C26 109.470 3.000
PCK H252 C25 C26 109.470 3.000
PCK C25 C26 H261 109.470 3.000
PCK C25 C26 H262 109.470 3.000
PCK C25 C26 C27 111.000 3.000
PCK H261 C26 H262 107.900 3.000
PCK H261 C26 C27 109.470 3.000
PCK H262 C26 C27 109.470 3.000
PCK C26 C27 H271 109.470 3.000
PCK C26 C27 H272 109.470 3.000
PCK C26 C27 C28 111.000 3.000
PCK H271 C27 H272 107.900 3.000
PCK H271 C27 C28 109.470 3.000
PCK H272 C27 C28 109.470 3.000
PCK C27 C28 H283 109.470 3.000
PCK C27 C28 H282 109.470 3.000
PCK C27 C28 H281 109.470 3.000
PCK H283 C28 H282 109.470 3.000
PCK H283 C28 H281 109.470 3.000
PCK H282 C28 H281 109.470 3.000
PCK C20 C19 H19 108.340 3.000
PCK C20 C19 BR1 109.500 3.000
PCK C20 C19 C18 111.000 3.000
PCK H19 C19 BR1 109.500 3.000
PCK H19 C19 C18 108.340 3.000
PCK BR1 C19 C18 109.500 3.000
PCK C19 C18 H181 109.470 3.000
PCK C19 C18 H182 109.470 3.000
PCK C19 C18 C17 111.000 3.000
PCK H181 C18 H182 107.900 3.000
PCK H181 C18 C17 109.470 3.000
PCK H182 C18 C17 109.470 3.000
PCK C18 C17 H171 109.470 3.000
PCK C18 C17 H172 109.470 3.000
PCK C18 C17 C16 111.000 3.000
PCK H171 C17 H172 107.900 3.000
PCK H171 C17 C16 109.470 3.000
PCK H172 C17 C16 109.470 3.000
PCK C17 C16 H161 109.470 3.000
PCK C17 C16 H162 109.470 3.000
PCK C17 C16 C15 111.000 3.000
PCK H161 C16 H162 107.900 3.000
PCK H161 C16 C15 109.470 3.000
PCK H162 C16 C15 109.470 3.000
PCK C16 C15 H151 109.470 3.000
PCK C16 C15 H152 109.470 3.000
PCK C16 C15 C14 111.000 3.000
PCK H151 C15 H152 107.900 3.000
PCK H151 C15 C14 109.470 3.000
PCK H152 C15 C14 109.470 3.000
PCK C15 C14 H141 109.470 3.000
PCK C15 C14 H142 109.470 3.000
PCK C15 C14 C13 111.000 3.000
PCK H141 C14 H142 107.900 3.000
PCK H141 C14 C13 109.470 3.000
PCK H142 C14 C13 109.470 3.000
PCK C14 C13 H131 109.470 3.000
PCK C14 C13 H132 109.470 3.000
PCK C14 C13 C12 111.000 3.000
PCK H131 C13 H132 107.900 3.000
PCK H131 C13 C12 109.470 3.000
PCK H132 C13 C12 109.470 3.000
PCK C13 C12 H121 109.470 3.000
PCK C13 C12 H122 109.470 3.000
PCK C13 C12 C11 109.470 3.000
PCK H121 C12 H122 107.900 3.000
PCK H121 C12 C11 109.470 3.000
PCK H122 C12 C11 109.470 3.000
PCK C12 C11 O11 120.500 3.000
PCK C12 C11 O3 120.000 3.000
PCK O11 C11 O3 119.000 3.000
PCK C11 O3 C3 120.000 3.000
PCK O3 C3 H31 109.470 3.000
PCK O3 C3 H32 109.470 3.000
PCK O3 C3 C2 109.470 3.000
PCK H31 C3 H32 107.900 3.000
PCK H31 C3 C2 109.470 3.000
PCK H32 C3 C2 109.470 3.000
PCK C3 C2 H2 108.340 3.000
PCK C3 C2 C1 109.470 3.000
PCK C3 C2 O2 109.470 3.000
PCK H2 C2 C1 108.340 3.000
PCK H2 C2 O2 109.470 3.000
PCK C1 C2 O2 109.470 3.000
PCK C2 C1 H11 109.470 3.000
PCK C2 C1 H12 109.470 3.000
PCK C2 C1 O3P 109.470 3.000
PCK H11 C1 H12 107.900 3.000
PCK H11 C1 O3P 109.470 3.000
PCK H12 C1 O3P 109.470 3.000
PCK C1 O3P P 120.500 3.000
PCK O3P P O4P 102.600 3.000
PCK O3P P O2P 108.200 3.000
PCK O3P P O1P 108.200 3.000
PCK O4P P O2P 108.200 3.000
PCK O4P P O1P 108.200 3.000
PCK O2P P O1P 119.900 3.000
PCK P O4P C4 120.500 3.000
PCK O4P C4 H41 109.470 3.000
PCK O4P C4 H42 109.470 3.000
PCK O4P C4 C5 109.470 3.000
PCK H41 C4 H42 107.900 3.000
PCK H41 C4 C5 109.470 3.000
PCK H42 C4 C5 109.470 3.000
PCK C4 C5 H51 109.470 3.000
PCK C4 C5 H52 109.470 3.000
PCK C4 C5 N 109.470 3.000
PCK H51 C5 H52 107.900 3.000
PCK H51 C5 N 109.470 3.000
PCK H52 C5 N 109.470 3.000
PCK C5 N C6 109.470 3.000
PCK C5 N C8 109.470 3.000
PCK C5 N C7 109.470 3.000
PCK C6 N C8 109.470 3.000
PCK C6 N C7 109.470 3.000
PCK C8 N C7 109.470 3.000
PCK N C6 H63 109.470 3.000
PCK N C6 H62 109.470 3.000
PCK N C6 H61 109.470 3.000
PCK H63 C6 H62 109.470 3.000
PCK H63 C6 H61 109.470 3.000
PCK H62 C6 H61 109.470 3.000
PCK N C8 H83 109.470 3.000
PCK N C8 H82 109.470 3.000
PCK N C8 H81 109.470 3.000
PCK H83 C8 H82 109.470 3.000
PCK H83 C8 H81 109.470 3.000
PCK H82 C8 H81 109.470 3.000
PCK N C7 H73 109.470 3.000
PCK N C7 H72 109.470 3.000
PCK N C7 H71 109.470 3.000
PCK H73 C7 H72 109.470 3.000
PCK H73 C7 H71 109.470 3.000
PCK H72 C7 H71 109.470 3.000
PCK C2 O2 C31 111.800 3.000
PCK O2 C31 O31 119.000 3.000
PCK O2 C31 C32 120.000 3.000
PCK O31 C31 C32 120.500 3.000
PCK C31 C32 H321 109.470 3.000
PCK C31 C32 H322 109.470 3.000
PCK C31 C32 C33 109.470 3.000
PCK H321 C32 H322 107.900 3.000
PCK H321 C32 C33 109.470 3.000
PCK H322 C32 C33 109.470 3.000
PCK C32 C33 H331 109.470 3.000
PCK C32 C33 H332 109.470 3.000
PCK C32 C33 C34 111.000 3.000
PCK H331 C33 H332 107.900 3.000
PCK H331 C33 C34 109.470 3.000
PCK H332 C33 C34 109.470 3.000
PCK C33 C34 H341 109.470 3.000
PCK C33 C34 H342 109.470 3.000
PCK C33 C34 C35 111.000 3.000
PCK H341 C34 H342 107.900 3.000
PCK H341 C34 C35 109.470 3.000
PCK H342 C34 C35 109.470 3.000
PCK C34 C35 H351 109.470 3.000
PCK C34 C35 H352 109.470 3.000
PCK C34 C35 C36 111.000 3.000
PCK H351 C35 H352 107.900 3.000
PCK H351 C35 C36 109.470 3.000
PCK H352 C35 C36 109.470 3.000
PCK C35 C36 H361 109.470 3.000
PCK C35 C36 H362 109.470 3.000
PCK C35 C36 C37 111.000 3.000
PCK H361 C36 H362 107.900 3.000
PCK H361 C36 C37 109.470 3.000
PCK H362 C36 C37 109.470 3.000
PCK C36 C37 H371 109.470 3.000
PCK C36 C37 H372 109.470 3.000
PCK C36 C37 C38 111.000 3.000
PCK H371 C37 H372 107.900 3.000
PCK H371 C37 C38 109.470 3.000
PCK H372 C37 C38 109.470 3.000
PCK C37 C38 H381 109.470 3.000
PCK C37 C38 H382 109.470 3.000
PCK C37 C38 C39 111.000 3.000
PCK H381 C38 H382 107.900 3.000
PCK H381 C38 C39 109.470 3.000
PCK H382 C38 C39 109.470 3.000
PCK C38 C39 H39 108.340 3.000
PCK C38 C39 BR3 109.500 3.000
PCK C38 C39 C40 111.000 3.000
PCK H39 C39 BR3 109.500 3.000
PCK H39 C39 C40 108.340 3.000
PCK BR3 C39 C40 109.500 3.000
PCK C39 C40 H40 108.340 3.000
PCK C39 C40 BR4 109.500 3.000
PCK C39 C40 C41 111.000 3.000
PCK H40 C40 BR4 109.500 3.000
PCK H40 C40 C41 108.340 3.000
PCK BR4 C40 C41 109.500 3.000
PCK C40 C41 H411 109.470 3.000
PCK C40 C41 H412 109.470 3.000
PCK C40 C41 C42 111.000 3.000
PCK H411 C41 H412 107.900 3.000
PCK H411 C41 C42 109.470 3.000
PCK H412 C41 C42 109.470 3.000
PCK C41 C42 H421 109.470 3.000
PCK C41 C42 H422 109.470 3.000
PCK C41 C42 C43 111.000 3.000
PCK H421 C42 H422 107.900 3.000
PCK H421 C42 C43 109.470 3.000
PCK H422 C42 C43 109.470 3.000
PCK C42 C43 H431 109.470 3.000
PCK C42 C43 H432 109.470 3.000
PCK C42 C43 C44 111.000 3.000
PCK H431 C43 H432 107.900 3.000
PCK H431 C43 C44 109.470 3.000
PCK H432 C43 C44 109.470 3.000
PCK C43 C44 H441 109.470 3.000
PCK C43 C44 H442 109.470 3.000
PCK C43 C44 C45 111.000 3.000
PCK H441 C44 H442 107.900 3.000
PCK H441 C44 C45 109.470 3.000
PCK H442 C44 C45 109.470 3.000
PCK C44 C45 H451 109.470 3.000
PCK C44 C45 H452 109.470 3.000
PCK C44 C45 C46 111.000 3.000
PCK H451 C45 H452 107.900 3.000
PCK H451 C45 C46 109.470 3.000
PCK H452 C45 C46 109.470 3.000
PCK C45 C46 H461 109.470 3.000
PCK C45 C46 H462 109.470 3.000
PCK C45 C46 C47 111.000 3.000
PCK H461 C46 H462 107.900 3.000
PCK H461 C46 C47 109.470 3.000
PCK H462 C46 C47 109.470 3.000
PCK C46 C47 H471 109.470 3.000
PCK C46 C47 H472 109.470 3.000
PCK C46 C47 C48 111.000 3.000
PCK H471 C47 H472 107.900 3.000
PCK H471 C47 C48 109.470 3.000
PCK H472 C47 C48 109.470 3.000
PCK C47 C48 H483 109.470 3.000
PCK C47 C48 H482 109.470 3.000
PCK C47 C48 H481 109.470 3.000
PCK H483 C48 H482 109.470 3.000
PCK H483 C48 H481 109.470 3.000
PCK 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
PCK var_1 BR2 C20 C21 C22 65.008 20.000 3
PCK var_2 C20 C21 C22 C23 180.000 20.000 3
PCK var_3 C21 C22 C23 C24 -179.985 20.000 3
PCK var_4 C22 C23 C24 C25 -179.985 20.000 3
PCK var_5 C23 C24 C25 C26 180.000 20.000 3
PCK var_6 C24 C25 C26 C27 179.985 20.000 3
PCK var_7 C25 C26 C27 C28 179.985 20.000 3
PCK var_8 C26 C27 C28 H281 -179.986 20.000 3
PCK var_9 BR2 C20 C19 C18 -60.012 20.000 3
PCK var_10 C20 C19 C18 C17 174.999 20.000 3
PCK var_11 C19 C18 C17 C16 180.000 20.000 3
PCK var_12 C18 C17 C16 C15 180.000 20.000 3
PCK var_13 C17 C16 C15 C14 -179.985 20.000 3
PCK var_14 C16 C15 C14 C13 180.000 20.000 3
PCK var_15 C15 C14 C13 C12 179.985 20.000 3
PCK var_16 C14 C13 C12 C11 -179.972 20.000 3
PCK var_17 C13 C12 C11 O3 -179.957 20.000 3
PCK var_18 C12 C11 O3 C3 179.997 20.000 1
PCK var_19 C11 O3 C3 C2 179.993 20.000 1
PCK var_20 O3 C3 C2 O2 -66.639 20.000 3
PCK var_21 C3 C2 C1 O3P -54.957 20.000 3
PCK var_22 C2 C1 O3P P -179.986 20.000 1
PCK var_23 C1 O3P P O1P -65.032 20.000 1
PCK var_24 O3P P O4P C4 -175.016 20.000 1
PCK var_25 P O4P C4 C5 179.956 20.000 1
PCK var_26 O4P C4 C5 N 66.500 20.000 3
PCK var_27 C4 C5 N C7 54.443 20.000 1
PCK var_28 C5 N C6 H61 70.966 20.000 1
PCK var_29 C5 N C8 H81 60.038 20.000 1
PCK var_30 C5 N C7 H71 59.996 20.000 1
PCK var_31 C3 C2 O2 C31 -149.486 20.000 1
PCK var_32 C2 O2 C31 C32 -179.970 20.000 1
PCK var_33 O2 C31 C32 C33 -179.931 20.000 3
PCK var_34 C31 C32 C33 C34 -179.981 20.000 3
PCK var_35 C32 C33 C34 C35 179.999 20.000 3
PCK var_36 C33 C34 C35 C36 -179.986 20.000 3
PCK var_37 C34 C35 C36 C37 179.963 20.000 3
PCK var_38 C35 C36 C37 C38 179.949 20.000 3
PCK var_39 C36 C37 C38 C39 180.000 20.000 3
PCK var_40 C37 C38 C39 C40 174.987 20.000 3
PCK var_41 C38 C39 C40 C41 180.000 20.000 3
PCK var_42 C39 C40 C41 C42 175.046 20.000 3
PCK var_43 C40 C41 C42 C43 180.000 20.000 3
PCK var_44 C41 C42 C43 C44 179.961 20.000 3
PCK var_45 C42 C43 C44 C45 -179.992 20.000 3
PCK var_46 C43 C44 C45 C46 -179.953 20.000 3
PCK var_47 C44 C45 C46 C47 179.999 20.000 3
PCK var_48 C45 C46 C47 C48 179.960 20.000 3
PCK var_49 C46 C47 C48 H481 -59.994 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
PCK chir_01 C40 C41 BR4 C39 positiv
PCK chir_02 C39 C40 BR3 C38 negativ
PCK chir_03 C2 O2 C1 C3 negativ
PCK chir_04 N C5 C7 C8 negativ
PCK chir_05 C19 C18 BR1 C20 positiv
PCK chir_06 C20 C19 BR2 C21 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
PCK plan-1 C31 0.020
PCK plan-1 C32 0.020
PCK plan-1 O31 0.020
PCK plan-1 O2 0.020
PCK plan-2 C11 0.020
PCK plan-2 O3 0.020
PCK plan-2 O11 0.020
PCK plan-2 C12 0.020
# ------------------------------------------------------
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