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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
PL9 PL9 '2,3-DIMETHYL-5-(3,7,11,15,19,23,27,3' non-polymer 135 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL9
#
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
PL9 O2 O O 0.000 0.000 0.000 0.000
PL9 C1 C CR6 0.000 -0.055 1.185 0.316
PL9 C2 C CR16 0.000 -1.065 2.060 -0.304
PL9 HC2 H H 0.000 -1.740 1.640 -1.039
PL9 C6 C CR6 0.000 0.871 1.779 1.324
PL9 C53 C CH3 0.000 1.890 0.818 1.872
PL9 H533 H H 0.000 2.229 1.163 2.815
PL9 H532 H H 0.000 1.450 -0.138 1.984
PL9 H531 H H 0.000 2.710 0.754 1.205
PL9 C5 C CR6 0.000 0.764 3.078 1.661
PL9 C52 C CH3 0.000 1.609 3.775 2.694
PL9 H523 H H 0.000 1.293 3.486 3.662
PL9 H522 H H 0.000 2.624 3.506 2.559
PL9 H521 H H 0.000 1.504 4.823 2.587
PL9 C4 C CR6 0.000 -0.264 3.954 1.014
PL9 O1 O O 0.000 -0.353 5.145 1.302
PL9 C3 C CR6 0.000 -1.175 3.353 0.009
PL9 C7 C CH2 0.000 -2.192 4.246 -0.616
PL9 HC71 H H 0.000 -2.442 3.838 -1.597
PL9 HC72 H H 0.000 -1.745 5.235 -0.736
PL9 C8 C C1 0.000 -3.440 4.356 0.214
PL9 HC8 H H 0.000 -3.308 4.691 1.229
PL9 C9 C C 0.000 -4.704 4.084 -0.165
PL9 C10 C CH3 0.000 -5.892 4.229 0.752
PL9 H103 H H 0.000 -5.588 4.695 1.654
PL9 H102 H H 0.000 -6.633 4.822 0.282
PL9 H101 H H 0.000 -6.292 3.272 0.968
PL9 C11 C CH2 0.000 -5.089 3.639 -1.568
PL9 H111 H H 0.000 -5.550 2.659 -1.422
PL9 H112 H H 0.000 -4.133 3.516 -2.082
PL9 C12 C CH2 0.000 -6.017 4.521 -2.414
PL9 H121 H H 0.000 -6.980 4.572 -1.902
PL9 H122 H H 0.000 -6.146 4.031 -3.381
PL9 C13 C C1 0.000 -5.485 5.913 -2.624
PL9 H13 H H 0.000 -5.825 6.662 -1.929
PL9 C14 C C 0.000 -4.633 6.329 -3.581
PL9 C15 C CH3 0.000 -4.209 7.773 -3.636
PL9 H153 H H 0.000 -4.708 8.318 -2.877
PL9 H152 H H 0.000 -3.162 7.840 -3.488
PL9 H151 H H 0.000 -4.457 8.179 -4.583
PL9 C16 C CH2 0.000 -3.984 5.426 -4.609
PL9 H161 H H 0.000 -4.312 4.407 -4.391
PL9 H162 H H 0.000 -2.904 5.498 -4.461
PL9 C17 C CH2 0.000 -4.328 5.776 -6.065
PL9 H171 H H 0.000 -3.998 6.800 -6.252
PL9 H172 H H 0.000 -5.413 5.718 -6.178
PL9 C18 C C1 0.000 -3.671 4.850 -7.049
PL9 H18 H H 0.000 -2.595 4.811 -7.010
PL9 C19 C C 0.000 -4.253 4.062 -7.972
PL9 C20 C CH3 0.000 -3.399 3.191 -8.860
PL9 H203 H H 0.000 -2.376 3.362 -8.647
PL9 H202 H H 0.000 -3.629 2.171 -8.684
PL9 H201 H H 0.000 -3.591 3.424 -9.876
PL9 C21 C CH2 0.000 -5.739 3.998 -8.245
PL9 H211 H H 0.000 -5.878 3.818 -9.313
PL9 H212 H H 0.000 -6.172 4.964 -7.980
PL9 C22 C CH2 0.000 -6.431 2.890 -7.445
PL9 H221 H H 0.000 -6.336 3.120 -6.382
PL9 H222 H H 0.000 -5.929 1.944 -7.658
PL9 C23 C C1 0.000 -7.886 2.781 -7.808
PL9 H23 H H 0.000 -8.096 2.545 -8.838
PL9 C24 C C 0.000 -8.960 2.939 -7.010
PL9 C25 C CH3 0.000 -10.348 2.751 -7.570
PL9 H253 H H 0.000 -10.900 3.649 -7.459
PL9 H252 H H 0.000 -10.285 2.502 -8.598
PL9 H251 H H 0.000 -10.839 1.971 -7.048
PL9 C26 C CH2 0.000 -8.907 3.332 -5.549
PL9 H261 H H 0.000 -9.449 4.274 -5.452
PL9 H262 H H 0.000 -7.856 3.490 -5.299
PL9 C27 C CH2 0.000 -9.513 2.289 -4.595
PL9 H271 H H 0.000 -10.566 2.166 -4.853
PL9 H272 H H 0.000 -9.431 2.676 -3.577
PL9 C28 C C1 0.000 -8.814 0.959 -4.684
PL9 H28 H H 0.000 -9.241 0.253 -5.377
PL9 C29 C C 0.000 -7.724 0.534 -4.014
PL9 C30 C CH3 0.000 -7.104 -0.829 -4.184
PL9 H303 H H 0.000 -6.067 -0.726 -4.375
PL9 H302 H H 0.000 -7.244 -1.395 -3.299
PL9 H301 H H 0.000 -7.564 -1.329 -4.997
PL9 C31 C CH2 0.000 -6.984 1.394 -2.996
PL9 H311 H H 0.000 -7.546 2.329 -2.945
PL9 H312 H H 0.000 -6.003 1.584 -3.438
PL9 C32 C CH2 0.000 -6.809 0.821 -1.579
PL9 H321 H H 0.000 -6.204 1.515 -0.993
PL9 H322 H H 0.000 -6.292 -0.139 -1.650
PL9 C33 C C1 0.000 -8.143 0.626 -0.910
PL9 H33 H H 0.000 -8.738 1.515 -0.787
PL9 C34 C C 0.000 -8.692 -0.514 -0.442
PL9 C35 C CH3 0.000 -10.046 -0.588 0.214
PL9 H353 H H 0.000 -10.528 0.353 0.140
PL9 H352 H H 0.000 -10.635 -1.324 -0.270
PL9 H351 H H 0.000 -9.932 -0.845 1.235
PL9 C36 C CH2 0.000 -8.005 -1.872 -0.529
PL9 H361 H H 0.000 -7.453 -1.856 -1.472
PL9 H362 H H 0.000 -8.816 -2.601 -0.596
PL9 C37 C CH2 0.000 -7.057 -2.260 0.615
PL9 H371 H H 0.000 -7.631 -2.295 1.543
PL9 H372 H H 0.000 -6.282 -1.495 0.697
PL9 C38 C C1 0.000 -6.418 -3.599 0.367
PL9 H38 H H 0.000 -7.093 -4.428 0.232
PL9 C39 C C 0.000 -5.104 -3.889 0.293
PL9 C40 C CH3 0.000 -4.658 -5.305 0.036
PL9 H403 H H 0.000 -4.116 -5.347 -0.874
PL9 H402 H H 0.000 -4.036 -5.631 0.830
PL9 H401 H H 0.000 -5.505 -5.938 -0.030
PL9 C41 C CH2 0.000 -3.984 -2.886 0.483
PL9 H411 H H 0.000 -4.450 -1.903 0.574
PL9 H412 H H 0.000 -3.374 -2.917 -0.421
PL9 C42 C CH2 0.000 -3.100 -3.150 1.708
PL9 H421 H H 0.000 -2.590 -4.101 1.542
PL9 H422 H H 0.000 -3.761 -3.239 2.573
PL9 C43 C C1 0.000 -2.084 -2.070 1.961
PL9 H43 H H 0.000 -1.141 -2.168 1.449
PL9 C44 C C 0.000 -2.226 -0.996 2.759
PL9 C45 C CH3 0.000 -1.099 -0.010 2.927
PL9 H453 H H 0.000 -1.408 0.944 2.585
PL9 H452 H H 0.000 -0.832 0.052 3.950
PL9 H451 H H 0.000 -0.261 -0.331 2.364
PL9 C46 C CH2 0.000 -3.498 -0.654 3.498
PL9 H461 H H 0.000 -4.336 -1.057 2.926
PL9 H462 H H 0.000 -3.578 0.434 3.542
PL9 C47 C CH2 0.000 -3.523 -1.228 4.916
PL9 H471 H H 0.000 -2.643 -0.869 5.454
PL9 H472 H H 0.000 -3.491 -2.318 4.853
PL9 C48 C C1 0.000 -4.766 -0.803 5.645
PL9 H48 H H 0.000 -4.721 0.146 6.152
PL9 C49 C C 0.000 -5.931 -1.473 5.738
PL9 C51 C CH3 0.000 -6.091 -2.820 5.088
PL9 H513 H H 0.000 -6.884 -2.783 4.387
PL9 H512 H H 0.000 -5.193 -3.083 4.591
PL9 H511 H H 0.000 -6.309 -3.547 5.828
PL9 C50 C CH3 0.000 -7.139 -0.990 6.488
PL9 H503 H H 0.000 -7.930 -0.813 5.806
PL9 H502 H H 0.000 -7.437 -1.724 7.190
PL9 H501 H H 0.000 -6.904 -0.090 6.995
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
PL9 O2 n/a C1 START
PL9 C1 O2 C6 .
PL9 C2 C1 HC2 .
PL9 HC2 C2 . .
PL9 C6 C1 C5 .
PL9 C53 C6 H531 .
PL9 H533 C53 . .
PL9 H532 C53 . .
PL9 H531 C53 . .
PL9 C5 C6 C4 .
PL9 C52 C5 H521 .
PL9 H523 C52 . .
PL9 H522 C52 . .
PL9 H521 C52 . .
PL9 C4 C5 C3 .
PL9 O1 C4 . .
PL9 C3 C4 C7 .
PL9 C7 C3 C8 .
PL9 HC71 C7 . .
PL9 HC72 C7 . .
PL9 C8 C7 C9 .
PL9 HC8 C8 . .
PL9 C9 C8 C11 .
PL9 C10 C9 H101 .
PL9 H103 C10 . .
PL9 H102 C10 . .
PL9 H101 C10 . .
PL9 C11 C9 C12 .
PL9 H111 C11 . .
PL9 H112 C11 . .
PL9 C12 C11 C13 .
PL9 H121 C12 . .
PL9 H122 C12 . .
PL9 C13 C12 C14 .
PL9 H13 C13 . .
PL9 C14 C13 C16 .
PL9 C15 C14 H151 .
PL9 H153 C15 . .
PL9 H152 C15 . .
PL9 H151 C15 . .
PL9 C16 C14 C17 .
PL9 H161 C16 . .
PL9 H162 C16 . .
PL9 C17 C16 C18 .
PL9 H171 C17 . .
PL9 H172 C17 . .
PL9 C18 C17 C19 .
PL9 H18 C18 . .
PL9 C19 C18 C21 .
PL9 C20 C19 H201 .
PL9 H203 C20 . .
PL9 H202 C20 . .
PL9 H201 C20 . .
PL9 C21 C19 C22 .
PL9 H211 C21 . .
PL9 H212 C21 . .
PL9 C22 C21 C23 .
PL9 H221 C22 . .
PL9 H222 C22 . .
PL9 C23 C22 C24 .
PL9 H23 C23 . .
PL9 C24 C23 C26 .
PL9 C25 C24 H251 .
PL9 H253 C25 . .
PL9 H252 C25 . .
PL9 H251 C25 . .
PL9 C26 C24 C27 .
PL9 H261 C26 . .
PL9 H262 C26 . .
PL9 C27 C26 C28 .
PL9 H271 C27 . .
PL9 H272 C27 . .
PL9 C28 C27 C29 .
PL9 H28 C28 . .
PL9 C29 C28 C31 .
PL9 C30 C29 H301 .
PL9 H303 C30 . .
PL9 H302 C30 . .
PL9 H301 C30 . .
PL9 C31 C29 C32 .
PL9 H311 C31 . .
PL9 H312 C31 . .
PL9 C32 C31 C33 .
PL9 H321 C32 . .
PL9 H322 C32 . .
PL9 C33 C32 C34 .
PL9 H33 C33 . .
PL9 C34 C33 C36 .
PL9 C35 C34 H351 .
PL9 H353 C35 . .
PL9 H352 C35 . .
PL9 H351 C35 . .
PL9 C36 C34 C37 .
PL9 H361 C36 . .
PL9 H362 C36 . .
PL9 C37 C36 C38 .
PL9 H371 C37 . .
PL9 H372 C37 . .
PL9 C38 C37 C39 .
PL9 H38 C38 . .
PL9 C39 C38 C41 .
PL9 C40 C39 H401 .
PL9 H403 C40 . .
PL9 H402 C40 . .
PL9 H401 C40 . .
PL9 C41 C39 C42 .
PL9 H411 C41 . .
PL9 H412 C41 . .
PL9 C42 C41 C43 .
PL9 H421 C42 . .
PL9 H422 C42 . .
PL9 C43 C42 C44 .
PL9 H43 C43 . .
PL9 C44 C43 C46 .
PL9 C45 C44 H451 .
PL9 H453 C45 . .
PL9 H452 C45 . .
PL9 H451 C45 . .
PL9 C46 C44 C47 .
PL9 H461 C46 . .
PL9 H462 C46 . .
PL9 C47 C46 C48 .
PL9 H471 C47 . .
PL9 H472 C47 . .
PL9 C48 C47 C49 .
PL9 H48 C48 . .
PL9 C49 C48 C50 .
PL9 C51 C49 H511 .
PL9 H513 C51 . .
PL9 H512 C51 . .
PL9 H511 C51 . .
PL9 C50 C49 H501 .
PL9 H503 C50 . .
PL9 H502 C50 . .
PL9 H501 C50 . END
PL9 C2 C3 . ADD
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
PL9 C2 C3 double 1.390 0.020
PL9 C2 C1 single 1.390 0.020
PL9 HC2 C2 single 1.083 0.020
PL9 C3 C4 single 1.487 0.020
PL9 C7 C3 single 1.511 0.020
PL9 C4 C5 single 1.487 0.020
PL9 O1 C4 double 1.250 0.020
PL9 C5 C6 double 1.487 0.020
PL9 C52 C5 single 1.506 0.020
PL9 C6 C1 single 1.487 0.020
PL9 C53 C6 single 1.506 0.020
PL9 C1 O2 double 1.250 0.020
PL9 C8 C7 single 1.510 0.020
PL9 HC71 C7 single 1.092 0.020
PL9 HC72 C7 single 1.092 0.020
PL9 C9 C8 double 1.340 0.020
PL9 HC8 C8 single 1.077 0.020
PL9 C10 C9 single 1.500 0.020
PL9 C11 C9 single 1.510 0.020
PL9 H101 C10 single 1.059 0.020
PL9 H102 C10 single 1.059 0.020
PL9 H103 C10 single 1.059 0.020
PL9 C12 C11 single 1.524 0.020
PL9 H111 C11 single 1.092 0.020
PL9 H112 C11 single 1.092 0.020
PL9 C13 C12 single 1.510 0.020
PL9 H121 C12 single 1.092 0.020
PL9 H122 C12 single 1.092 0.020
PL9 C14 C13 double 1.340 0.020
PL9 H13 C13 single 1.077 0.020
PL9 C15 C14 single 1.500 0.020
PL9 C16 C14 single 1.510 0.020
PL9 H151 C15 single 1.059 0.020
PL9 H152 C15 single 1.059 0.020
PL9 H153 C15 single 1.059 0.020
PL9 C17 C16 single 1.524 0.020
PL9 H161 C16 single 1.092 0.020
PL9 H162 C16 single 1.092 0.020
PL9 C18 C17 single 1.510 0.020
PL9 H171 C17 single 1.092 0.020
PL9 H172 C17 single 1.092 0.020
PL9 C19 C18 double 1.340 0.020
PL9 H18 C18 single 1.077 0.020
PL9 C20 C19 single 1.500 0.020
PL9 C21 C19 single 1.510 0.020
PL9 H201 C20 single 1.059 0.020
PL9 H202 C20 single 1.059 0.020
PL9 H203 C20 single 1.059 0.020
PL9 C22 C21 single 1.524 0.020
PL9 H211 C21 single 1.092 0.020
PL9 H212 C21 single 1.092 0.020
PL9 C23 C22 single 1.510 0.020
PL9 H221 C22 single 1.092 0.020
PL9 H222 C22 single 1.092 0.020
PL9 C24 C23 double 1.340 0.020
PL9 H23 C23 single 1.077 0.020
PL9 C25 C24 single 1.500 0.020
PL9 C26 C24 single 1.510 0.020
PL9 H251 C25 single 1.059 0.020
PL9 H252 C25 single 1.059 0.020
PL9 H253 C25 single 1.059 0.020
PL9 C27 C26 single 1.524 0.020
PL9 H261 C26 single 1.092 0.020
PL9 H262 C26 single 1.092 0.020
PL9 C28 C27 single 1.510 0.020
PL9 H271 C27 single 1.092 0.020
PL9 H272 C27 single 1.092 0.020
PL9 C29 C28 double 1.340 0.020
PL9 H28 C28 single 1.077 0.020
PL9 C30 C29 single 1.500 0.020
PL9 C31 C29 single 1.510 0.020
PL9 H301 C30 single 1.059 0.020
PL9 H302 C30 single 1.059 0.020
PL9 H303 C30 single 1.059 0.020
PL9 C32 C31 single 1.524 0.020
PL9 H311 C31 single 1.092 0.020
PL9 H312 C31 single 1.092 0.020
PL9 C33 C32 single 1.510 0.020
PL9 H321 C32 single 1.092 0.020
PL9 H322 C32 single 1.092 0.020
PL9 C34 C33 double 1.340 0.020
PL9 H33 C33 single 1.077 0.020
PL9 C35 C34 single 1.500 0.020
PL9 C36 C34 single 1.510 0.020
PL9 H351 C35 single 1.059 0.020
PL9 H352 C35 single 1.059 0.020
PL9 H353 C35 single 1.059 0.020
PL9 C37 C36 single 1.524 0.020
PL9 H361 C36 single 1.092 0.020
PL9 H362 C36 single 1.092 0.020
PL9 C38 C37 single 1.510 0.020
PL9 H371 C37 single 1.092 0.020
PL9 H372 C37 single 1.092 0.020
PL9 C39 C38 double 1.340 0.020
PL9 H38 C38 single 1.077 0.020
PL9 C40 C39 single 1.500 0.020
PL9 C41 C39 single 1.510 0.020
PL9 H401 C40 single 1.059 0.020
PL9 H402 C40 single 1.059 0.020
PL9 H403 C40 single 1.059 0.020
PL9 C42 C41 single 1.524 0.020
PL9 H411 C41 single 1.092 0.020
PL9 H412 C41 single 1.092 0.020
PL9 C43 C42 single 1.510 0.020
PL9 H421 C42 single 1.092 0.020
PL9 H422 C42 single 1.092 0.020
PL9 C44 C43 double 1.340 0.020
PL9 H43 C43 single 1.077 0.020
PL9 C45 C44 single 1.500 0.020
PL9 C46 C44 single 1.510 0.020
PL9 H451 C45 single 1.059 0.020
PL9 H452 C45 single 1.059 0.020
PL9 H453 C45 single 1.059 0.020
PL9 C47 C46 single 1.524 0.020
PL9 H461 C46 single 1.092 0.020
PL9 H462 C46 single 1.092 0.020
PL9 C48 C47 single 1.510 0.020
PL9 H471 C47 single 1.092 0.020
PL9 H472 C47 single 1.092 0.020
PL9 C49 C48 double 1.340 0.020
PL9 H48 C48 single 1.077 0.020
PL9 C50 C49 single 1.500 0.020
PL9 C51 C49 single 1.500 0.020
PL9 H501 C50 single 1.059 0.020
PL9 H502 C50 single 1.059 0.020
PL9 H503 C50 single 1.059 0.020
PL9 H511 C51 single 1.059 0.020
PL9 H512 C51 single 1.059 0.020
PL9 H513 C51 single 1.059 0.020
PL9 H521 C52 single 1.059 0.020
PL9 H522 C52 single 1.059 0.020
PL9 H523 C52 single 1.059 0.020
PL9 H531 C53 single 1.059 0.020
PL9 H532 C53 single 1.059 0.020
PL9 H533 C53 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
PL9 O2 C1 C2 120.000 3.000
PL9 O2 C1 C6 120.000 3.000
PL9 C2 C1 C6 120.000 3.000
PL9 C1 C2 HC2 120.000 3.000
PL9 C1 C2 C3 120.000 3.000
PL9 HC2 C2 C3 120.000 3.000
PL9 C1 C6 C53 120.000 3.000
PL9 C1 C6 C5 120.000 3.000
PL9 C53 C6 C5 120.000 3.000
PL9 C6 C53 H533 109.470 3.000
PL9 C6 C53 H532 109.470 3.000
PL9 C6 C53 H531 109.470 3.000
PL9 H533 C53 H532 109.470 3.000
PL9 H533 C53 H531 109.470 3.000
PL9 H532 C53 H531 109.470 3.000
PL9 C6 C5 C52 120.000 3.000
PL9 C6 C5 C4 120.000 3.000
PL9 C52 C5 C4 120.000 3.000
PL9 C5 C52 H523 109.470 3.000
PL9 C5 C52 H522 109.470 3.000
PL9 C5 C52 H521 109.470 3.000
PL9 H523 C52 H522 109.470 3.000
PL9 H523 C52 H521 109.470 3.000
PL9 H522 C52 H521 109.470 3.000
PL9 C5 C4 O1 120.000 3.000
PL9 C5 C4 C3 120.000 3.000
PL9 O1 C4 C3 120.000 3.000
PL9 C4 C3 C7 120.000 3.000
PL9 C4 C3 C2 120.000 3.000
PL9 C7 C3 C2 120.000 3.000
PL9 C3 C7 HC71 109.470 3.000
PL9 C3 C7 HC72 109.470 3.000
PL9 C3 C7 C8 109.470 3.000
PL9 HC71 C7 HC72 107.900 3.000
PL9 HC71 C7 C8 109.470 3.000
PL9 HC72 C7 C8 109.470 3.000
PL9 C7 C8 HC8 120.000 3.000
PL9 C7 C8 C9 120.500 3.000
PL9 HC8 C8 C9 120.000 3.000
PL9 C8 C9 C10 120.000 3.000
PL9 C8 C9 C11 120.000 3.000
PL9 C10 C9 C11 120.000 3.000
PL9 C9 C10 H103 109.470 3.000
PL9 C9 C10 H102 109.470 3.000
PL9 C9 C10 H101 109.470 3.000
PL9 H103 C10 H102 109.470 3.000
PL9 H103 C10 H101 109.470 3.000
PL9 H102 C10 H101 109.470 3.000
PL9 C9 C11 H111 109.470 3.000
PL9 C9 C11 H112 109.470 3.000
PL9 C9 C11 C12 109.470 3.000
PL9 H111 C11 H112 107.900 3.000
PL9 H111 C11 C12 109.470 3.000
PL9 H112 C11 C12 109.470 3.000
PL9 C11 C12 H121 109.470 3.000
PL9 C11 C12 H122 109.470 3.000
PL9 C11 C12 C13 109.470 3.000
PL9 H121 C12 H122 107.900 3.000
PL9 H121 C12 C13 109.470 3.000
PL9 H122 C12 C13 109.470 3.000
PL9 C12 C13 H13 120.000 3.000
PL9 C12 C13 C14 120.500 3.000
PL9 H13 C13 C14 120.000 3.000
PL9 C13 C14 C15 120.000 3.000
PL9 C13 C14 C16 120.000 3.000
PL9 C15 C14 C16 120.000 3.000
PL9 C14 C15 H153 109.470 3.000
PL9 C14 C15 H152 109.470 3.000
PL9 C14 C15 H151 109.470 3.000
PL9 H153 C15 H152 109.470 3.000
PL9 H153 C15 H151 109.470 3.000
PL9 H152 C15 H151 109.470 3.000
PL9 C14 C16 H161 109.470 3.000
PL9 C14 C16 H162 109.470 3.000
PL9 C14 C16 C17 109.470 3.000
PL9 H161 C16 H162 107.900 3.000
PL9 H161 C16 C17 109.470 3.000
PL9 H162 C16 C17 109.470 3.000
PL9 C16 C17 H171 109.470 3.000
PL9 C16 C17 H172 109.470 3.000
PL9 C16 C17 C18 109.470 3.000
PL9 H171 C17 H172 107.900 3.000
PL9 H171 C17 C18 109.470 3.000
PL9 H172 C17 C18 109.470 3.000
PL9 C17 C18 H18 120.000 3.000
PL9 C17 C18 C19 120.500 3.000
PL9 H18 C18 C19 120.000 3.000
PL9 C18 C19 C20 120.000 3.000
PL9 C18 C19 C21 120.000 3.000
PL9 C20 C19 C21 120.000 3.000
PL9 C19 C20 H203 109.470 3.000
PL9 C19 C20 H202 109.470 3.000
PL9 C19 C20 H201 109.470 3.000
PL9 H203 C20 H202 109.470 3.000
PL9 H203 C20 H201 109.470 3.000
PL9 H202 C20 H201 109.470 3.000
PL9 C19 C21 H211 109.470 3.000
PL9 C19 C21 H212 109.470 3.000
PL9 C19 C21 C22 109.470 3.000
PL9 H211 C21 H212 107.900 3.000
PL9 H211 C21 C22 109.470 3.000
PL9 H212 C21 C22 109.470 3.000
PL9 C21 C22 H221 109.470 3.000
PL9 C21 C22 H222 109.470 3.000
PL9 C21 C22 C23 109.470 3.000
PL9 H221 C22 H222 107.900 3.000
PL9 H221 C22 C23 109.470 3.000
PL9 H222 C22 C23 109.470 3.000
PL9 C22 C23 H23 120.000 3.000
PL9 C22 C23 C24 120.500 3.000
PL9 H23 C23 C24 120.000 3.000
PL9 C23 C24 C25 120.000 3.000
PL9 C23 C24 C26 120.000 3.000
PL9 C25 C24 C26 120.000 3.000
PL9 C24 C25 H253 109.470 3.000
PL9 C24 C25 H252 109.470 3.000
PL9 C24 C25 H251 109.470 3.000
PL9 H253 C25 H252 109.470 3.000
PL9 H253 C25 H251 109.470 3.000
PL9 H252 C25 H251 109.470 3.000
PL9 C24 C26 H261 109.470 3.000
PL9 C24 C26 H262 109.470 3.000
PL9 C24 C26 C27 109.470 3.000
PL9 H261 C26 H262 107.900 3.000
PL9 H261 C26 C27 109.470 3.000
PL9 H262 C26 C27 109.470 3.000
PL9 C26 C27 H271 109.470 3.000
PL9 C26 C27 H272 109.470 3.000
PL9 C26 C27 C28 109.470 3.000
PL9 H271 C27 H272 107.900 3.000
PL9 H271 C27 C28 109.470 3.000
PL9 H272 C27 C28 109.470 3.000
PL9 C27 C28 H28 120.000 3.000
PL9 C27 C28 C29 120.500 3.000
PL9 H28 C28 C29 120.000 3.000
PL9 C28 C29 C30 120.000 3.000
PL9 C28 C29 C31 120.000 3.000
PL9 C30 C29 C31 120.000 3.000
PL9 C29 C30 H303 109.470 3.000
PL9 C29 C30 H302 109.470 3.000
PL9 C29 C30 H301 109.470 3.000
PL9 H303 C30 H302 109.470 3.000
PL9 H303 C30 H301 109.470 3.000
PL9 H302 C30 H301 109.470 3.000
PL9 C29 C31 H311 109.470 3.000
PL9 C29 C31 H312 109.470 3.000
PL9 C29 C31 C32 109.470 3.000
PL9 H311 C31 H312 107.900 3.000
PL9 H311 C31 C32 109.470 3.000
PL9 H312 C31 C32 109.470 3.000
PL9 C31 C32 H321 109.470 3.000
PL9 C31 C32 H322 109.470 3.000
PL9 C31 C32 C33 109.470 3.000
PL9 H321 C32 H322 107.900 3.000
PL9 H321 C32 C33 109.470 3.000
PL9 H322 C32 C33 109.470 3.000
PL9 C32 C33 H33 120.000 3.000
PL9 C32 C33 C34 120.500 3.000
PL9 H33 C33 C34 120.000 3.000
PL9 C33 C34 C35 120.000 3.000
PL9 C33 C34 C36 120.000 3.000
PL9 C35 C34 C36 120.000 3.000
PL9 C34 C35 H353 109.470 3.000
PL9 C34 C35 H352 109.470 3.000
PL9 C34 C35 H351 109.470 3.000
PL9 H353 C35 H352 109.470 3.000
PL9 H353 C35 H351 109.470 3.000
PL9 H352 C35 H351 109.470 3.000
PL9 C34 C36 H361 109.470 3.000
PL9 C34 C36 H362 109.470 3.000
PL9 C34 C36 C37 109.470 3.000
PL9 H361 C36 H362 107.900 3.000
PL9 H361 C36 C37 109.470 3.000
PL9 H362 C36 C37 109.470 3.000
PL9 C36 C37 H371 109.470 3.000
PL9 C36 C37 H372 109.470 3.000
PL9 C36 C37 C38 109.470 3.000
PL9 H371 C37 H372 107.900 3.000
PL9 H371 C37 C38 109.470 3.000
PL9 H372 C37 C38 109.470 3.000
PL9 C37 C38 H38 120.000 3.000
PL9 C37 C38 C39 120.500 3.000
PL9 H38 C38 C39 120.000 3.000
PL9 C38 C39 C40 120.000 3.000
PL9 C38 C39 C41 120.000 3.000
PL9 C40 C39 C41 120.000 3.000
PL9 C39 C40 H403 109.470 3.000
PL9 C39 C40 H402 109.470 3.000
PL9 C39 C40 H401 109.470 3.000
PL9 H403 C40 H402 109.470 3.000
PL9 H403 C40 H401 109.470 3.000
PL9 H402 C40 H401 109.470 3.000
PL9 C39 C41 H411 109.470 3.000
PL9 C39 C41 H412 109.470 3.000
PL9 C39 C41 C42 109.470 3.000
PL9 H411 C41 H412 107.900 3.000
PL9 H411 C41 C42 109.470 3.000
PL9 H412 C41 C42 109.470 3.000
PL9 C41 C42 H421 109.470 3.000
PL9 C41 C42 H422 109.470 3.000
PL9 C41 C42 C43 109.470 3.000
PL9 H421 C42 H422 107.900 3.000
PL9 H421 C42 C43 109.470 3.000
PL9 H422 C42 C43 109.470 3.000
PL9 C42 C43 H43 120.000 3.000
PL9 C42 C43 C44 120.500 3.000
PL9 H43 C43 C44 120.000 3.000
PL9 C43 C44 C45 120.000 3.000
PL9 C43 C44 C46 120.000 3.000
PL9 C45 C44 C46 120.000 3.000
PL9 C44 C45 H453 109.470 3.000
PL9 C44 C45 H452 109.470 3.000
PL9 C44 C45 H451 109.470 3.000
PL9 H453 C45 H452 109.470 3.000
PL9 H453 C45 H451 109.470 3.000
PL9 H452 C45 H451 109.470 3.000
PL9 C44 C46 H461 109.470 3.000
PL9 C44 C46 H462 109.470 3.000
PL9 C44 C46 C47 109.470 3.000
PL9 H461 C46 H462 107.900 3.000
PL9 H461 C46 C47 109.470 3.000
PL9 H462 C46 C47 109.470 3.000
PL9 C46 C47 H471 109.470 3.000
PL9 C46 C47 H472 109.470 3.000
PL9 C46 C47 C48 109.470 3.000
PL9 H471 C47 H472 107.900 3.000
PL9 H471 C47 C48 109.470 3.000
PL9 H472 C47 C48 109.470 3.000
PL9 C47 C48 H48 120.000 3.000
PL9 C47 C48 C49 120.500 3.000
PL9 H48 C48 C49 120.000 3.000
PL9 C48 C49 C51 120.000 3.000
PL9 C48 C49 C50 120.000 3.000
PL9 C51 C49 C50 120.000 3.000
PL9 C49 C51 H513 109.470 3.000
PL9 C49 C51 H512 109.470 3.000
PL9 C49 C51 H511 109.470 3.000
PL9 H513 C51 H512 109.470 3.000
PL9 H513 C51 H511 109.470 3.000
PL9 H512 C51 H511 109.470 3.000
PL9 C49 C50 H503 109.470 3.000
PL9 C49 C50 H502 109.470 3.000
PL9 C49 C50 H501 109.470 3.000
PL9 H503 C50 H502 109.470 3.000
PL9 H503 C50 H501 109.470 3.000
PL9 H502 C50 H501 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
PL9 CONST_1 O2 C1 C2 C3 180.000 0.000 0
PL9 CONST_2 C1 C2 C3 C4 0.000 0.000 0
PL9 CONST_3 O2 C1 C6 C5 180.000 0.000 0
PL9 var_1 C1 C6 C53 H531 82.824 20.000 1
PL9 CONST_4 C1 C6 C5 C4 0.000 0.000 0
PL9 var_2 C6 C5 C52 H521 165.153 20.000 1
PL9 CONST_5 C6 C5 C4 C3 0.000 0.000 0
PL9 CONST_6 C5 C4 C3 C7 180.000 0.000 0
PL9 var_3 C4 C3 C7 C8 -85.160 20.000 2
PL9 var_4 C3 C7 C8 C9 -123.645 20.000 1
PL9 CONST_7 C7 C8 C9 C11 -1.782 0.000 0
PL9 var_5 C8 C9 C10 H101 -112.009 20.000 1
PL9 var_6 C8 C9 C11 C12 -117.387 20.000 3
PL9 var_7 C9 C11 C12 C13 57.771 20.000 3
PL9 var_8 C11 C12 C13 C14 85.800 20.000 1
PL9 CONST_8 C12 C13 C14 C16 -3.310 0.000 0
PL9 var_9 C13 C14 C15 H151 -122.432 20.000 1
PL9 var_10 C13 C14 C16 C17 119.404 20.000 3
PL9 var_11 C14 C16 C17 C18 -179.604 20.000 3
PL9 var_12 C16 C17 C18 C19 121.303 20.000 1
PL9 CONST_9 C17 C18 C19 C21 2.692 0.000 0
PL9 var_13 C18 C19 C20 H201 -122.589 20.000 1
PL9 var_14 C18 C19 C21 C22 -93.195 20.000 3
PL9 var_15 C19 C21 C22 C23 -175.806 20.000 3
PL9 var_16 C21 C22 C23 C24 -119.412 20.000 1
PL9 CONST_10 C22 C23 C24 C26 2.868 0.000 0
PL9 var_17 C23 C24 C25 H251 119.912 20.000 1
PL9 var_18 C23 C24 C26 C27 -119.401 20.000 3
PL9 var_19 C24 C26 C27 C28 59.692 20.000 3
PL9 var_20 C26 C27 C28 C29 87.444 20.000 1
PL9 CONST_11 C27 C28 C29 C31 -0.087 0.000 0
PL9 var_21 C28 C29 C30 H301 8.234 20.000 1
PL9 var_22 C28 C29 C31 C32 124.034 20.000 3
PL9 var_23 C29 C31 C32 C33 -63.470 20.000 3
PL9 var_24 C31 C32 C33 C34 119.982 20.000 1
PL9 CONST_12 C32 C33 C34 C36 -0.254 0.000 0
PL9 var_25 C33 C34 C35 H351 -113.216 20.000 1
PL9 var_26 C33 C34 C36 C37 87.448 20.000 3
PL9 var_27 C34 C36 C37 C38 -177.924 20.000 3
PL9 var_28 C36 C37 C38 C39 122.202 20.000 1
PL9 CONST_13 C37 C38 C39 C41 1.453 0.000 0
PL9 var_29 C38 C39 C40 H401 -1.758 20.000 1
PL9 var_30 C38 C39 C41 C42 115.314 20.000 3
PL9 var_31 C39 C41 C42 C43 -174.119 20.000 3
PL9 var_32 C41 C42 C43 C44 92.699 20.000 1
PL9 CONST_14 C42 C43 C44 C46 -3.370 0.000 0
PL9 var_33 C43 C44 C45 H451 -1.426 20.000 1
PL9 var_34 C43 C44 C46 C47 92.851 20.000 3
PL9 var_35 C44 C46 C47 C48 176.769 20.000 3
PL9 var_36 C46 C47 C48 C49 93.663 20.000 1
PL9 CONST_15 C47 C48 C49 C50 179.974 0.000 0
PL9 var_37 C48 C49 C51 H511 119.348 20.000 1
PL9 var_38 C48 C49 C50 H501 -4.926 20.000 1
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
PL9 plan-1 C2 0.020
PL9 plan-1 C3 0.020
PL9 plan-1 C1 0.020
PL9 plan-1 HC2 0.020
PL9 plan-1 C4 0.020
PL9 plan-1 C5 0.020
PL9 plan-1 C6 0.020
PL9 plan-1 C7 0.020
PL9 plan-1 O1 0.020
PL9 plan-1 C52 0.020
PL9 plan-1 C53 0.020
PL9 plan-1 O2 0.020
PL9 plan-2 C8 0.020
PL9 plan-2 C7 0.020
PL9 plan-2 C9 0.020
PL9 plan-2 HC8 0.020
PL9 plan-2 C10 0.020
PL9 plan-2 C11 0.020
PL9 plan-3 C13 0.020
PL9 plan-3 C12 0.020
PL9 plan-3 C14 0.020
PL9 plan-3 H13 0.020
PL9 plan-3 C15 0.020
PL9 plan-3 C16 0.020
PL9 plan-4 C18 0.020
PL9 plan-4 C17 0.020
PL9 plan-4 C19 0.020
PL9 plan-4 H18 0.020
PL9 plan-4 C20 0.020
PL9 plan-4 C21 0.020
PL9 plan-5 C23 0.020
PL9 plan-5 C22 0.020
PL9 plan-5 C24 0.020
PL9 plan-5 H23 0.020
PL9 plan-5 C25 0.020
PL9 plan-5 C26 0.020
PL9 plan-6 C28 0.020
PL9 plan-6 C27 0.020
PL9 plan-6 C29 0.020
PL9 plan-6 H28 0.020
PL9 plan-6 C30 0.020
PL9 plan-6 C31 0.020
PL9 plan-7 C33 0.020
PL9 plan-7 C32 0.020
PL9 plan-7 C34 0.020
PL9 plan-7 H33 0.020
PL9 plan-7 C35 0.020
PL9 plan-7 C36 0.020
PL9 plan-8 C38 0.020
PL9 plan-8 C37 0.020
PL9 plan-8 C39 0.020
PL9 plan-8 H38 0.020
PL9 plan-8 C40 0.020
PL9 plan-8 C41 0.020
PL9 plan-9 C43 0.020
PL9 plan-9 C42 0.020
PL9 plan-9 C44 0.020
PL9 plan-9 H43 0.020
PL9 plan-9 C45 0.020
PL9 plan-9 C46 0.020
PL9 plan-10 C48 0.020
PL9 plan-10 C47 0.020
PL9 plan-10 C49 0.020
PL9 plan-10 H48 0.020
PL9 plan-10 C50 0.020
PL9 plan-10 C51 0.020
# ------------------------------------------------------
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