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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
PC9 PC9 '"(7R,14S)-14,15-DIBROMO-4-HYDROXY-N,' non-polymer 136 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC9
#
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
PC9 O11 O O -0.500 0.000 0.000 0.000
PC9 C11 C C 0.000 -0.920 -0.133 -0.837
PC9 C12 C CH2 0.000 -0.879 0.635 -2.132
PC9 H121 H H 0.000 -1.761 1.276 -2.203
PC9 H122 H H 0.000 -0.872 -0.065 -2.970
PC9 C13 C CH2 0.000 0.385 1.497 -2.173
PC9 H131 H H 0.000 1.265 0.855 -2.101
PC9 H132 H H 0.000 0.376 2.196 -1.334
PC9 C14 C CH2 0.000 0.427 2.278 -3.488
PC9 H141 H H 0.000 -0.455 2.918 -3.559
PC9 H142 H H 0.000 0.434 1.578 -4.326
PC9 C15 C CH2 0.000 1.690 3.140 -3.530
PC9 H151 H H 0.000 2.571 2.497 -3.458
PC9 H152 H H 0.000 1.682 3.838 -2.691
PC9 C16 C CH2 0.000 1.732 3.920 -4.845
PC9 H161 H H 0.000 0.850 4.560 -4.916
PC9 H162 H H 0.000 1.740 3.220 -5.683
PC9 C17 C CH2 0.000 2.996 4.783 -4.887
PC9 H171 H H 0.000 3.876 4.141 -4.814
PC9 H172 H H 0.000 2.986 5.482 -4.048
PC9 C18 C CH2 0.000 3.038 5.562 -6.202
PC9 H181 H H 0.000 2.156 6.202 -6.274
PC9 H182 H H 0.000 3.047 4.862 -7.040
PC9 C19 C CH2 0.000 4.301 6.425 -6.243
PC9 H191 H H 0.000 5.182 5.783 -6.169
PC9 H192 H H 0.000 4.291 7.124 -5.404
PC9 C20 C CH2 0.000 4.344 7.205 -7.558
PC9 H201 H H 0.000 3.462 7.845 -7.630
PC9 H202 H H 0.000 4.353 6.504 -8.396
PC9 C21 C CH2 0.000 5.607 8.067 -7.600
PC9 H211 H H 0.000 6.487 7.425 -7.527
PC9 H212 H H 0.000 5.597 8.766 -6.760
PC9 C22 C CH2 0.000 5.649 8.848 -8.915
PC9 H221 H H 0.000 4.768 9.488 -8.987
PC9 H222 H H 0.000 5.658 8.148 -9.753
PC9 C23 C CH2 0.000 6.913 9.710 -8.956
PC9 H231 H H 0.000 7.793 9.068 -8.884
PC9 H232 H H 0.000 6.904 10.408 -8.116
PC9 C24 C CH2 0.000 6.955 10.490 -10.271
PC9 H241 H H 0.000 6.073 11.131 -10.341
PC9 H242 H H 0.000 6.962 9.790 -11.109
PC9 C25 C CH2 0.000 8.218 11.352 -10.313
PC9 H251 H H 0.000 9.099 10.710 -10.241
PC9 H252 H H 0.000 8.210 12.050 -9.473
PC9 C26 C CH3 0.000 8.260 12.132 -11.628
PC9 H263 H H 0.000 8.270 11.456 -12.444
PC9 H262 H H 0.000 7.406 12.756 -11.700
PC9 H261 H H 0.000 9.135 12.731 -11.659
PC9 O3 O O2 -0.500 -1.876 -0.904 -0.598
PC9 C3 C CH2 0.000 -1.986 -1.701 0.668
PC9 H31 H H 0.000 -1.995 -1.000 1.506
PC9 H32 H H 0.000 -1.104 -2.341 0.740
PC9 C2 C CH1 0.000 -3.249 -2.563 0.709
PC9 H2 H H 0.000 -3.207 -3.204 1.601
PC9 C1 C CH2 0.000 -3.298 -3.457 -0.531
PC9 H11 H H 0.000 -4.241 -4.008 -0.546
PC9 H12 H H 0.000 -2.466 -4.164 -0.503
PC9 O3P O O2 0.000 -3.198 -2.648 -1.706
PC9 P P P 0.000 -3.255 -3.648 -2.966
PC9 O2P O OP -0.500 -4.584 -4.304 -3.016
PC9 O4P O O2 0.000 -3.016 -2.814 -4.323
PC9 C4 C CH2 0.000 -2.960 -3.766 -5.387
PC9 H41 H H 0.000 -3.901 -4.319 -5.431
PC9 H42 H H 0.000 -2.139 -4.463 -5.209
PC9 C5 C CH2 0.000 -2.733 -3.036 -6.713
PC9 H51 H H 0.000 -3.492 -2.260 -6.835
PC9 H52 H H 0.000 -2.806 -3.748 -7.538
PC9 N N NT 1.000 -1.398 -2.422 -6.712
PC9 C6 C CH3 0.000 -1.343 -1.371 -5.688
PC9 H63 H H 0.000 -0.456 -0.805 -5.811
PC9 H62 H H 0.000 -2.184 -0.735 -5.789
PC9 H61 H H 0.000 -1.348 -1.814 -4.726
PC9 C8 C CH3 0.000 -1.128 -1.837 -8.031
PC9 H83 H H 0.000 -0.165 -1.394 -8.030
PC9 H82 H H 0.000 -1.167 -2.595 -8.769
PC9 H81 H H 0.000 -1.855 -1.098 -8.245
PC9 C7 C CH3 0.000 -0.389 -3.448 -6.416
PC9 H73 H H 0.000 0.574 -3.006 -6.416
PC9 H72 H H 0.000 -0.583 -3.870 -5.464
PC9 H71 H H 0.000 -0.429 -4.206 -7.154
PC9 O1P O OP -0.500 -2.199 -4.679 -2.827
PC9 O2 O O2 -0.500 -4.497 -1.734 0.775
PC9 C31 C C 0.000 -5.541 -2.116 1.348
PC9 O31 O O -0.500 -5.576 -3.238 1.901
PC9 C32 C CH2 0.000 -6.756 -1.225 1.374
PC9 H321 H H 0.000 -7.076 -1.017 0.351
PC9 H322 H H 0.000 -6.508 -0.287 1.875
PC9 C33 C CH2 0.000 -7.886 -1.926 2.132
PC9 H331 H H 0.000 -7.564 -2.133 3.155
PC9 H332 H H 0.000 -8.131 -2.865 1.632
PC9 C34 C CH2 0.000 -9.120 -1.022 2.157
PC9 H341 H H 0.000 -9.440 -0.815 1.134
PC9 H342 H H 0.000 -8.872 -0.083 2.656
PC9 C35 C CH2 0.000 -10.250 -1.722 2.915
PC9 H351 H H 0.000 -9.928 -1.930 3.938
PC9 H352 H H 0.000 -10.496 -2.661 2.415
PC9 C36 C CH1 0.000 -11.484 -0.818 2.941
PC9 H36 H H 0.000 -11.754 -0.537 1.913
PC9 BR1 BR BR 0.000 -11.086 0.802 3.981
PC9 C37 C CH1 0.000 -12.650 -1.567 3.588
PC9 H37 H H 0.000 -12.872 -2.473 3.007
PC9 BR2 BR BR 0.000 -12.168 -2.069 5.427
PC9 C38 C CH2 0.000 -13.884 -0.662 3.613
PC9 H381 H H 0.000 -14.098 -0.312 2.602
PC9 H382 H H 0.000 -13.693 0.195 4.261
PC9 C39 C CH2 0.000 -15.083 -1.450 4.147
PC9 H391 H H 0.000 -14.867 -1.800 5.158
PC9 H392 H H 0.000 -15.272 -2.308 3.498
PC9 C40 C CH2 0.000 -16.317 -0.546 4.172
PC9 H401 H H 0.000 -16.531 -0.194 3.160
PC9 H402 H H 0.000 -16.127 0.312 4.821
PC9 C41 C CH2 0.000 -17.516 -1.334 4.704
PC9 H411 H H 0.000 -17.299 -1.686 5.714
PC9 H412 H H 0.000 -17.704 -2.191 4.054
PC9 C42 C CH2 0.000 -18.750 -0.430 4.730
PC9 H421 H H 0.000 -18.964 -0.078 3.719
PC9 H422 H H 0.000 -18.559 0.427 5.379
PC9 C43 C CH2 0.000 -19.948 -1.218 5.262
PC9 H431 H H 0.000 -19.732 -1.570 6.273
PC9 H432 H H 0.000 -20.137 -2.075 4.612
PC9 C44 C CH2 0.000 -21.183 -0.314 5.288
PC9 H441 H H 0.000 -21.397 0.038 4.277
PC9 H442 H H 0.000 -20.992 0.543 5.938
PC9 C45 C CH2 0.000 -22.381 -1.102 5.820
PC9 H451 H H 0.000 -22.165 -1.454 6.831
PC9 H452 H H 0.000 -22.570 -1.959 5.171
PC9 C46 C CH2 0.000 -23.615 -0.197 5.846
PC9 H461 H H 0.000 -23.829 0.154 4.835
PC9 H462 H H 0.000 -23.423 0.660 6.495
PC9 C47 C CH2 0.000 -24.814 -0.986 6.379
PC9 H471 H H 0.000 -24.598 -1.337 7.390
PC9 H472 H H 0.000 -25.002 -1.843 5.729
PC9 C48 C CH3 0.000 -26.048 -0.081 6.404
PC9 H483 H H 0.000 -26.259 0.261 5.423
PC9 H482 H H 0.000 -26.881 -0.624 6.772
PC9 H481 H H 0.000 -25.867 0.752 7.034
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
PC9 O11 n/a C11 START
PC9 C11 O11 O3 .
PC9 C12 C11 C13 .
PC9 H121 C12 . .
PC9 H122 C12 . .
PC9 C13 C12 C14 .
PC9 H131 C13 . .
PC9 H132 C13 . .
PC9 C14 C13 C15 .
PC9 H141 C14 . .
PC9 H142 C14 . .
PC9 C15 C14 C16 .
PC9 H151 C15 . .
PC9 H152 C15 . .
PC9 C16 C15 C17 .
PC9 H161 C16 . .
PC9 H162 C16 . .
PC9 C17 C16 C18 .
PC9 H171 C17 . .
PC9 H172 C17 . .
PC9 C18 C17 C19 .
PC9 H181 C18 . .
PC9 H182 C18 . .
PC9 C19 C18 C20 .
PC9 H191 C19 . .
PC9 H192 C19 . .
PC9 C20 C19 C21 .
PC9 H201 C20 . .
PC9 H202 C20 . .
PC9 C21 C20 C22 .
PC9 H211 C21 . .
PC9 H212 C21 . .
PC9 C22 C21 C23 .
PC9 H221 C22 . .
PC9 H222 C22 . .
PC9 C23 C22 C24 .
PC9 H231 C23 . .
PC9 H232 C23 . .
PC9 C24 C23 C25 .
PC9 H241 C24 . .
PC9 H242 C24 . .
PC9 C25 C24 C26 .
PC9 H251 C25 . .
PC9 H252 C25 . .
PC9 C26 C25 H261 .
PC9 H263 C26 . .
PC9 H262 C26 . .
PC9 H261 C26 . .
PC9 O3 C11 C3 .
PC9 C3 O3 C2 .
PC9 H31 C3 . .
PC9 H32 C3 . .
PC9 C2 C3 O2 .
PC9 H2 C2 . .
PC9 C1 C2 O3P .
PC9 H11 C1 . .
PC9 H12 C1 . .
PC9 O3P C1 P .
PC9 P O3P O1P .
PC9 O2P P . .
PC9 O4P P C4 .
PC9 C4 O4P C5 .
PC9 H41 C4 . .
PC9 H42 C4 . .
PC9 C5 C4 N .
PC9 H51 C5 . .
PC9 H52 C5 . .
PC9 N C5 C7 .
PC9 C6 N H61 .
PC9 H63 C6 . .
PC9 H62 C6 . .
PC9 H61 C6 . .
PC9 C8 N H81 .
PC9 H83 C8 . .
PC9 H82 C8 . .
PC9 H81 C8 . .
PC9 C7 N H71 .
PC9 H73 C7 . .
PC9 H72 C7 . .
PC9 H71 C7 . .
PC9 O1P P . .
PC9 O2 C2 C31 .
PC9 C31 O2 C32 .
PC9 O31 C31 . .
PC9 C32 C31 C33 .
PC9 H321 C32 . .
PC9 H322 C32 . .
PC9 C33 C32 C34 .
PC9 H331 C33 . .
PC9 H332 C33 . .
PC9 C34 C33 C35 .
PC9 H341 C34 . .
PC9 H342 C34 . .
PC9 C35 C34 C36 .
PC9 H351 C35 . .
PC9 H352 C35 . .
PC9 C36 C35 C37 .
PC9 H36 C36 . .
PC9 BR1 C36 . .
PC9 C37 C36 C38 .
PC9 H37 C37 . .
PC9 BR2 C37 . .
PC9 C38 C37 C39 .
PC9 H381 C38 . .
PC9 H382 C38 . .
PC9 C39 C38 C40 .
PC9 H391 C39 . .
PC9 H392 C39 . .
PC9 C40 C39 C41 .
PC9 H401 C40 . .
PC9 H402 C40 . .
PC9 C41 C40 C42 .
PC9 H411 C41 . .
PC9 H412 C41 . .
PC9 C42 C41 C43 .
PC9 H421 C42 . .
PC9 H422 C42 . .
PC9 C43 C42 C44 .
PC9 H431 C43 . .
PC9 H432 C43 . .
PC9 C44 C43 C45 .
PC9 H441 C44 . .
PC9 H442 C44 . .
PC9 C45 C44 C46 .
PC9 H451 C45 . .
PC9 H452 C45 . .
PC9 C46 C45 C47 .
PC9 H461 C46 . .
PC9 H462 C46 . .
PC9 C47 C46 C48 .
PC9 H471 C47 . .
PC9 H472 C47 . .
PC9 C48 C47 H481 .
PC9 H483 C48 . .
PC9 H482 C48 . .
PC9 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
PC9 C48 C47 single 1.513 0.020
PC9 H481 C48 single 1.059 0.020
PC9 H482 C48 single 1.059 0.020
PC9 H483 C48 single 1.059 0.020
PC9 C47 C46 single 1.524 0.020
PC9 H471 C47 single 1.092 0.020
PC9 H472 C47 single 1.092 0.020
PC9 C46 C45 single 1.524 0.020
PC9 H461 C46 single 1.092 0.020
PC9 H462 C46 single 1.092 0.020
PC9 C45 C44 single 1.524 0.020
PC9 H451 C45 single 1.092 0.020
PC9 H452 C45 single 1.092 0.020
PC9 C44 C43 single 1.524 0.020
PC9 H441 C44 single 1.092 0.020
PC9 H442 C44 single 1.092 0.020
PC9 C43 C42 single 1.524 0.020
PC9 H431 C43 single 1.092 0.020
PC9 H432 C43 single 1.092 0.020
PC9 C42 C41 single 1.524 0.020
PC9 H421 C42 single 1.092 0.020
PC9 H422 C42 single 1.092 0.020
PC9 C41 C40 single 1.524 0.020
PC9 H411 C41 single 1.092 0.020
PC9 H412 C41 single 1.092 0.020
PC9 C40 C39 single 1.524 0.020
PC9 H401 C40 single 1.092 0.020
PC9 H402 C40 single 1.092 0.020
PC9 C39 C38 single 1.524 0.020
PC9 H391 C39 single 1.092 0.020
PC9 H392 C39 single 1.092 0.020
PC9 C38 C37 single 1.524 0.020
PC9 H381 C38 single 1.092 0.020
PC9 H382 C38 single 1.092 0.020
PC9 BR2 C37 single 2.015 0.020
PC9 C37 C36 single 1.524 0.020
PC9 H37 C37 single 1.099 0.020
PC9 BR1 C36 single 2.015 0.020
PC9 C36 C35 single 1.524 0.020
PC9 H36 C36 single 1.099 0.020
PC9 C35 C34 single 1.524 0.020
PC9 H351 C35 single 1.092 0.020
PC9 H352 C35 single 1.092 0.020
PC9 C34 C33 single 1.524 0.020
PC9 H341 C34 single 1.092 0.020
PC9 H342 C34 single 1.092 0.020
PC9 C33 C32 single 1.524 0.020
PC9 H331 C33 single 1.092 0.020
PC9 H332 C33 single 1.092 0.020
PC9 C32 C31 single 1.510 0.020
PC9 H321 C32 single 1.092 0.020
PC9 H322 C32 single 1.092 0.020
PC9 O31 C31 deloc 1.220 0.020
PC9 C31 O2 deloc 1.454 0.020
PC9 O2 C2 single 1.426 0.020
PC9 C1 C2 single 1.524 0.020
PC9 C2 C3 single 1.524 0.020
PC9 H2 C2 single 1.099 0.020
PC9 O3P C1 single 1.426 0.020
PC9 H11 C1 single 1.092 0.020
PC9 H12 C1 single 1.092 0.020
PC9 P O3P single 1.610 0.020
PC9 O1P P deloc 1.510 0.020
PC9 O2P P deloc 1.510 0.020
PC9 O4P P single 1.610 0.020
PC9 C4 O4P single 1.426 0.020
PC9 C5 C4 single 1.524 0.020
PC9 H41 C4 single 1.092 0.020
PC9 H42 C4 single 1.092 0.020
PC9 N C5 single 1.469 0.020
PC9 H51 C5 single 1.092 0.020
PC9 H52 C5 single 1.092 0.020
PC9 C7 N single 1.469 0.020
PC9 C8 N single 1.469 0.020
PC9 C6 N single 1.469 0.020
PC9 H71 C7 single 1.059 0.020
PC9 H72 C7 single 1.059 0.020
PC9 H73 C7 single 1.059 0.020
PC9 H81 C8 single 1.059 0.020
PC9 H82 C8 single 1.059 0.020
PC9 H83 C8 single 1.059 0.020
PC9 H61 C6 single 1.059 0.020
PC9 H62 C6 single 1.059 0.020
PC9 H63 C6 single 1.059 0.020
PC9 C3 O3 single 1.426 0.020
PC9 H31 C3 single 1.092 0.020
PC9 H32 C3 single 1.092 0.020
PC9 O3 C11 deloc 1.454 0.020
PC9 C11 O11 deloc 1.220 0.020
PC9 C12 C11 single 1.510 0.020
PC9 C13 C12 single 1.524 0.020
PC9 H121 C12 single 1.092 0.020
PC9 H122 C12 single 1.092 0.020
PC9 C14 C13 single 1.524 0.020
PC9 H131 C13 single 1.092 0.020
PC9 H132 C13 single 1.092 0.020
PC9 C15 C14 single 1.524 0.020
PC9 H141 C14 single 1.092 0.020
PC9 H142 C14 single 1.092 0.020
PC9 C16 C15 single 1.524 0.020
PC9 H151 C15 single 1.092 0.020
PC9 H152 C15 single 1.092 0.020
PC9 C17 C16 single 1.524 0.020
PC9 H161 C16 single 1.092 0.020
PC9 H162 C16 single 1.092 0.020
PC9 C18 C17 single 1.524 0.020
PC9 H171 C17 single 1.092 0.020
PC9 H172 C17 single 1.092 0.020
PC9 C19 C18 single 1.524 0.020
PC9 H181 C18 single 1.092 0.020
PC9 H182 C18 single 1.092 0.020
PC9 C20 C19 single 1.524 0.020
PC9 H191 C19 single 1.092 0.020
PC9 H192 C19 single 1.092 0.020
PC9 C21 C20 single 1.524 0.020
PC9 H201 C20 single 1.092 0.020
PC9 H202 C20 single 1.092 0.020
PC9 C22 C21 single 1.524 0.020
PC9 H211 C21 single 1.092 0.020
PC9 H212 C21 single 1.092 0.020
PC9 C23 C22 single 1.524 0.020
PC9 H221 C22 single 1.092 0.020
PC9 H222 C22 single 1.092 0.020
PC9 C24 C23 single 1.524 0.020
PC9 H231 C23 single 1.092 0.020
PC9 H232 C23 single 1.092 0.020
PC9 C25 C24 single 1.524 0.020
PC9 H241 C24 single 1.092 0.020
PC9 H242 C24 single 1.092 0.020
PC9 C26 C25 single 1.513 0.020
PC9 H251 C25 single 1.092 0.020
PC9 H252 C25 single 1.092 0.020
PC9 H261 C26 single 1.059 0.020
PC9 H262 C26 single 1.059 0.020
PC9 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
PC9 O11 C11 C12 120.500 3.000
PC9 O11 C11 O3 119.000 3.000
PC9 C12 C11 O3 120.000 3.000
PC9 C11 C12 H121 109.470 3.000
PC9 C11 C12 H122 109.470 3.000
PC9 C11 C12 C13 109.470 3.000
PC9 H121 C12 H122 107.900 3.000
PC9 H121 C12 C13 109.470 3.000
PC9 H122 C12 C13 109.470 3.000
PC9 C12 C13 H131 109.470 3.000
PC9 C12 C13 H132 109.470 3.000
PC9 C12 C13 C14 111.000 3.000
PC9 H131 C13 H132 107.900 3.000
PC9 H131 C13 C14 109.470 3.000
PC9 H132 C13 C14 109.470 3.000
PC9 C13 C14 H141 109.470 3.000
PC9 C13 C14 H142 109.470 3.000
PC9 C13 C14 C15 111.000 3.000
PC9 H141 C14 H142 107.900 3.000
PC9 H141 C14 C15 109.470 3.000
PC9 H142 C14 C15 109.470 3.000
PC9 C14 C15 H151 109.470 3.000
PC9 C14 C15 H152 109.470 3.000
PC9 C14 C15 C16 111.000 3.000
PC9 H151 C15 H152 107.900 3.000
PC9 H151 C15 C16 109.470 3.000
PC9 H152 C15 C16 109.470 3.000
PC9 C15 C16 H161 109.470 3.000
PC9 C15 C16 H162 109.470 3.000
PC9 C15 C16 C17 111.000 3.000
PC9 H161 C16 H162 107.900 3.000
PC9 H161 C16 C17 109.470 3.000
PC9 H162 C16 C17 109.470 3.000
PC9 C16 C17 H171 109.470 3.000
PC9 C16 C17 H172 109.470 3.000
PC9 C16 C17 C18 111.000 3.000
PC9 H171 C17 H172 107.900 3.000
PC9 H171 C17 C18 109.470 3.000
PC9 H172 C17 C18 109.470 3.000
PC9 C17 C18 H181 109.470 3.000
PC9 C17 C18 H182 109.470 3.000
PC9 C17 C18 C19 111.000 3.000
PC9 H181 C18 H182 107.900 3.000
PC9 H181 C18 C19 109.470 3.000
PC9 H182 C18 C19 109.470 3.000
PC9 C18 C19 H191 109.470 3.000
PC9 C18 C19 H192 109.470 3.000
PC9 C18 C19 C20 111.000 3.000
PC9 H191 C19 H192 107.900 3.000
PC9 H191 C19 C20 109.470 3.000
PC9 H192 C19 C20 109.470 3.000
PC9 C19 C20 H201 109.470 3.000
PC9 C19 C20 H202 109.470 3.000
PC9 C19 C20 C21 111.000 3.000
PC9 H201 C20 H202 107.900 3.000
PC9 H201 C20 C21 109.470 3.000
PC9 H202 C20 C21 109.470 3.000
PC9 C20 C21 H211 109.470 3.000
PC9 C20 C21 H212 109.470 3.000
PC9 C20 C21 C22 111.000 3.000
PC9 H211 C21 H212 107.900 3.000
PC9 H211 C21 C22 109.470 3.000
PC9 H212 C21 C22 109.470 3.000
PC9 C21 C22 H221 109.470 3.000
PC9 C21 C22 H222 109.470 3.000
PC9 C21 C22 C23 111.000 3.000
PC9 H221 C22 H222 107.900 3.000
PC9 H221 C22 C23 109.470 3.000
PC9 H222 C22 C23 109.470 3.000
PC9 C22 C23 H231 109.470 3.000
PC9 C22 C23 H232 109.470 3.000
PC9 C22 C23 C24 111.000 3.000
PC9 H231 C23 H232 107.900 3.000
PC9 H231 C23 C24 109.470 3.000
PC9 H232 C23 C24 109.470 3.000
PC9 C23 C24 H241 109.470 3.000
PC9 C23 C24 H242 109.470 3.000
PC9 C23 C24 C25 111.000 3.000
PC9 H241 C24 H242 107.900 3.000
PC9 H241 C24 C25 109.470 3.000
PC9 H242 C24 C25 109.470 3.000
PC9 C24 C25 H251 109.470 3.000
PC9 C24 C25 H252 109.470 3.000
PC9 C24 C25 C26 111.000 3.000
PC9 H251 C25 H252 107.900 3.000
PC9 H251 C25 C26 109.470 3.000
PC9 H252 C25 C26 109.470 3.000
PC9 C25 C26 H263 109.470 3.000
PC9 C25 C26 H262 109.470 3.000
PC9 C25 C26 H261 109.470 3.000
PC9 H263 C26 H262 109.470 3.000
PC9 H263 C26 H261 109.470 3.000
PC9 H262 C26 H261 109.470 3.000
PC9 C11 O3 C3 120.000 3.000
PC9 O3 C3 H31 109.470 3.000
PC9 O3 C3 H32 109.470 3.000
PC9 O3 C3 C2 109.470 3.000
PC9 H31 C3 H32 107.900 3.000
PC9 H31 C3 C2 109.470 3.000
PC9 H32 C3 C2 109.470 3.000
PC9 C3 C2 H2 108.340 3.000
PC9 C3 C2 C1 109.470 3.000
PC9 C3 C2 O2 109.470 3.000
PC9 H2 C2 C1 108.340 3.000
PC9 H2 C2 O2 109.470 3.000
PC9 C1 C2 O2 109.470 3.000
PC9 C2 C1 H11 109.470 3.000
PC9 C2 C1 H12 109.470 3.000
PC9 C2 C1 O3P 109.470 3.000
PC9 H11 C1 H12 107.900 3.000
PC9 H11 C1 O3P 109.470 3.000
PC9 H12 C1 O3P 109.470 3.000
PC9 C1 O3P P 120.500 3.000
PC9 O3P P O4P 102.600 3.000
PC9 O3P P O2P 108.200 3.000
PC9 O3P P O1P 108.200 3.000
PC9 O4P P O2P 108.200 3.000
PC9 O4P P O1P 108.200 3.000
PC9 O2P P O1P 119.900 3.000
PC9 P O4P C4 120.500 3.000
PC9 O4P C4 H41 109.470 3.000
PC9 O4P C4 H42 109.470 3.000
PC9 O4P C4 C5 109.470 3.000
PC9 H41 C4 H42 107.900 3.000
PC9 H41 C4 C5 109.470 3.000
PC9 H42 C4 C5 109.470 3.000
PC9 C4 C5 H51 109.470 3.000
PC9 C4 C5 H52 109.470 3.000
PC9 C4 C5 N 109.470 3.000
PC9 H51 C5 H52 107.900 3.000
PC9 H51 C5 N 109.470 3.000
PC9 H52 C5 N 109.470 3.000
PC9 C5 N C6 109.470 3.000
PC9 C5 N C8 109.470 3.000
PC9 C5 N C7 109.470 3.000
PC9 C6 N C8 109.470 3.000
PC9 C6 N C7 109.470 3.000
PC9 C8 N C7 109.470 3.000
PC9 N C6 H63 109.470 3.000
PC9 N C6 H62 109.470 3.000
PC9 N C6 H61 109.470 3.000
PC9 H63 C6 H62 109.470 3.000
PC9 H63 C6 H61 109.470 3.000
PC9 H62 C6 H61 109.470 3.000
PC9 N C8 H83 109.470 3.000
PC9 N C8 H82 109.470 3.000
PC9 N C8 H81 109.470 3.000
PC9 H83 C8 H82 109.470 3.000
PC9 H83 C8 H81 109.470 3.000
PC9 H82 C8 H81 109.470 3.000
PC9 N C7 H73 109.470 3.000
PC9 N C7 H72 109.470 3.000
PC9 N C7 H71 109.470 3.000
PC9 H73 C7 H72 109.470 3.000
PC9 H73 C7 H71 109.470 3.000
PC9 H72 C7 H71 109.470 3.000
PC9 C2 O2 C31 111.800 3.000
PC9 O2 C31 O31 119.000 3.000
PC9 O2 C31 C32 120.000 3.000
PC9 O31 C31 C32 120.500 3.000
PC9 C31 C32 H321 109.470 3.000
PC9 C31 C32 H322 109.470 3.000
PC9 C31 C32 C33 109.470 3.000
PC9 H321 C32 H322 107.900 3.000
PC9 H321 C32 C33 109.470 3.000
PC9 H322 C32 C33 109.470 3.000
PC9 C32 C33 H331 109.470 3.000
PC9 C32 C33 H332 109.470 3.000
PC9 C32 C33 C34 111.000 3.000
PC9 H331 C33 H332 107.900 3.000
PC9 H331 C33 C34 109.470 3.000
PC9 H332 C33 C34 109.470 3.000
PC9 C33 C34 H341 109.470 3.000
PC9 C33 C34 H342 109.470 3.000
PC9 C33 C34 C35 111.000 3.000
PC9 H341 C34 H342 107.900 3.000
PC9 H341 C34 C35 109.470 3.000
PC9 H342 C34 C35 109.470 3.000
PC9 C34 C35 H351 109.470 3.000
PC9 C34 C35 H352 109.470 3.000
PC9 C34 C35 C36 111.000 3.000
PC9 H351 C35 H352 107.900 3.000
PC9 H351 C35 C36 109.470 3.000
PC9 H352 C35 C36 109.470 3.000
PC9 C35 C36 H36 108.340 3.000
PC9 C35 C36 BR1 109.500 3.000
PC9 C35 C36 C37 111.000 3.000
PC9 H36 C36 BR1 109.500 3.000
PC9 H36 C36 C37 108.340 3.000
PC9 BR1 C36 C37 109.500 3.000
PC9 C36 C37 H37 108.340 3.000
PC9 C36 C37 BR2 109.500 3.000
PC9 C36 C37 C38 111.000 3.000
PC9 H37 C37 BR2 109.500 3.000
PC9 H37 C37 C38 108.340 3.000
PC9 BR2 C37 C38 109.500 3.000
PC9 C37 C38 H381 109.470 3.000
PC9 C37 C38 H382 109.470 3.000
PC9 C37 C38 C39 111.000 3.000
PC9 H381 C38 H382 107.900 3.000
PC9 H381 C38 C39 109.470 3.000
PC9 H382 C38 C39 109.470 3.000
PC9 C38 C39 H391 109.470 3.000
PC9 C38 C39 H392 109.470 3.000
PC9 C38 C39 C40 111.000 3.000
PC9 H391 C39 H392 107.900 3.000
PC9 H391 C39 C40 109.470 3.000
PC9 H392 C39 C40 109.470 3.000
PC9 C39 C40 H401 109.470 3.000
PC9 C39 C40 H402 109.470 3.000
PC9 C39 C40 C41 111.000 3.000
PC9 H401 C40 H402 107.900 3.000
PC9 H401 C40 C41 109.470 3.000
PC9 H402 C40 C41 109.470 3.000
PC9 C40 C41 H411 109.470 3.000
PC9 C40 C41 H412 109.470 3.000
PC9 C40 C41 C42 111.000 3.000
PC9 H411 C41 H412 107.900 3.000
PC9 H411 C41 C42 109.470 3.000
PC9 H412 C41 C42 109.470 3.000
PC9 C41 C42 H421 109.470 3.000
PC9 C41 C42 H422 109.470 3.000
PC9 C41 C42 C43 111.000 3.000
PC9 H421 C42 H422 107.900 3.000
PC9 H421 C42 C43 109.470 3.000
PC9 H422 C42 C43 109.470 3.000
PC9 C42 C43 H431 109.470 3.000
PC9 C42 C43 H432 109.470 3.000
PC9 C42 C43 C44 111.000 3.000
PC9 H431 C43 H432 107.900 3.000
PC9 H431 C43 C44 109.470 3.000
PC9 H432 C43 C44 109.470 3.000
PC9 C43 C44 H441 109.470 3.000
PC9 C43 C44 H442 109.470 3.000
PC9 C43 C44 C45 111.000 3.000
PC9 H441 C44 H442 107.900 3.000
PC9 H441 C44 C45 109.470 3.000
PC9 H442 C44 C45 109.470 3.000
PC9 C44 C45 H451 109.470 3.000
PC9 C44 C45 H452 109.470 3.000
PC9 C44 C45 C46 111.000 3.000
PC9 H451 C45 H452 107.900 3.000
PC9 H451 C45 C46 109.470 3.000
PC9 H452 C45 C46 109.470 3.000
PC9 C45 C46 H461 109.470 3.000
PC9 C45 C46 H462 109.470 3.000
PC9 C45 C46 C47 111.000 3.000
PC9 H461 C46 H462 107.900 3.000
PC9 H461 C46 C47 109.470 3.000
PC9 H462 C46 C47 109.470 3.000
PC9 C46 C47 H471 109.470 3.000
PC9 C46 C47 H472 109.470 3.000
PC9 C46 C47 C48 111.000 3.000
PC9 H471 C47 H472 107.900 3.000
PC9 H471 C47 C48 109.470 3.000
PC9 H472 C47 C48 109.470 3.000
PC9 C47 C48 H483 109.470 3.000
PC9 C47 C48 H482 109.470 3.000
PC9 C47 C48 H481 109.470 3.000
PC9 H483 C48 H482 109.470 3.000
PC9 H483 C48 H481 109.470 3.000
PC9 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
PC9 var_1 O11 C11 C12 C13 0.064 20.000 3
PC9 var_2 C11 C12 C13 C14 179.999 20.000 3
PC9 var_3 C12 C13 C14 C15 -179.990 20.000 3
PC9 var_4 C13 C14 C15 C16 180.000 20.000 3
PC9 var_5 C14 C15 C16 C17 179.966 20.000 3
PC9 var_6 C15 C16 C17 C18 179.966 20.000 3
PC9 var_7 C16 C17 C18 C19 179.973 20.000 3
PC9 var_8 C17 C18 C19 C20 179.982 20.000 3
PC9 var_9 C18 C19 C20 C21 -179.990 20.000 3
PC9 var_10 C19 C20 C21 C22 -179.966 20.000 3
PC9 var_11 C20 C21 C22 C23 -179.975 20.000 3
PC9 var_12 C21 C22 C23 C24 -179.982 20.000 3
PC9 var_13 C22 C23 C24 C25 -179.972 20.000 3
PC9 var_14 C23 C24 C25 C26 -180.000 20.000 3
PC9 var_15 C24 C25 C26 H261 179.959 20.000 3
PC9 var_16 O11 C11 O3 C3 -0.009 20.000 1
PC9 var_17 C11 O3 C3 C2 -179.983 20.000 1
PC9 var_18 O3 C3 C2 O2 -66.621 20.000 3
PC9 var_19 C3 C2 C1 O3P -54.975 20.000 3
PC9 var_20 C2 C1 O3P P 179.975 20.000 1
PC9 var_21 C1 O3P P O1P -54.998 20.000 1
PC9 var_22 O3P P O4P C4 175.006 20.000 1
PC9 var_23 P O4P C4 C5 -179.984 20.000 1
PC9 var_24 O4P C4 C5 N 66.495 20.000 3
PC9 var_25 C4 C5 N C7 54.494 20.000 1
PC9 var_26 C5 N C6 H61 70.967 20.000 1
PC9 var_27 C5 N C8 H81 60.018 20.000 1
PC9 var_28 C5 N C7 H71 59.904 20.000 1
PC9 var_29 C3 C2 O2 C31 -149.420 20.000 1
PC9 var_30 C2 O2 C31 C32 179.925 20.000 1
PC9 var_31 O2 C31 C32 C33 179.998 20.000 3
PC9 var_32 C31 C32 C33 C34 -179.940 20.000 3
PC9 var_33 C32 C33 C34 C35 -179.988 20.000 3
PC9 var_34 C33 C34 C35 C36 179.962 20.000 3
PC9 var_35 C34 C35 C36 C37 174.993 20.000 3
PC9 var_36 C35 C36 C37 C38 -179.962 20.000 3
PC9 var_37 C36 C37 C38 C39 175.048 20.000 3
PC9 var_38 C37 C38 C39 C40 180.000 20.000 3
PC9 var_39 C38 C39 C40 C41 179.946 20.000 3
PC9 var_40 C39 C40 C41 C42 179.954 20.000 3
PC9 var_41 C40 C41 C42 C43 180.000 20.000 3
PC9 var_42 C41 C42 C43 C44 180.000 20.000 3
PC9 var_43 C42 C43 C44 C45 180.000 20.000 3
PC9 var_44 C43 C44 C45 C46 -179.992 20.000 3
PC9 var_45 C44 C45 C46 C47 -179.992 20.000 3
PC9 var_46 C45 C46 C47 C48 -179.962 20.000 3
PC9 var_47 C46 C47 C48 H481 -60.029 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
PC9 chir_01 C37 C38 BR2 C36 positiv
PC9 chir_02 C36 C37 BR1 C35 negativ
PC9 chir_03 C2 O2 C1 C3 negativ
PC9 chir_04 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
PC9 plan-1 C31 0.020
PC9 plan-1 C32 0.020
PC9 plan-1 O31 0.020
PC9 plan-1 O2 0.020
PC9 plan-2 C11 0.020
PC9 plan-2 O3 0.020
PC9 plan-2 O11 0.020
PC9 plan-2 C12 0.020
# ------------------------------------------------------
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