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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
AP8 AP8 '. ' non-polymer 177 76 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP8
#
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
AP8 O10 O O 0.000 0.000 0.000 0.000
AP8 C43 C C1 0.000 -0.883 -0.374 -0.764
AP8 H43 H H 0.000 -1.893 -0.139 -0.470
AP8 N1 N N 0.000 -0.740 -1.066 -1.966
AP8 C44 C CH3 0.000 0.593 -1.428 -2.443
AP8 H441 H H 0.000 1.032 -0.598 -2.934
AP8 H442 H H 0.000 1.199 -1.711 -1.621
AP8 H443 H H 0.000 0.519 -2.239 -3.121
AP8 C34 C C1 0.000 -1.840 -1.404 -2.693
AP8 H34 H H 0.000 -1.702 -1.939 -3.618
AP8 C33 C C1 0.000 -3.085 -1.099 -2.308
AP8 H33 H H 0.000 -3.214 -0.564 -1.383
AP8 C32 C CH1 0.000 -4.321 -1.465 -3.100
AP8 H32 H H 0.000 -3.997 -1.984 -4.013
AP8 C42 C CH3 0.000 -5.163 -2.445 -2.273
AP8 H421 H H 0.000 -4.606 -3.328 -2.092
AP8 H422 H H 0.000 -5.423 -1.998 -1.348
AP8 H423 H H 0.000 -6.047 -2.690 -2.805
AP8 C31 C CH1 0.000 -5.144 -0.221 -3.524
AP8 H31 H H 0.000 -5.489 0.269 -2.603
AP8 O9 O O2 -0.500 -4.357 0.781 -4.284
AP8 C45 C C 0.000 -4.902 1.852 -4.631
AP8 C46 C CH3 0.000 -4.279 2.340 -5.905
AP8 H461 H H 0.000 -4.725 3.258 -6.186
AP8 H462 H H 0.000 -3.240 2.482 -5.757
AP8 H46 H H 0.000 -4.432 1.624 -6.669
AP8 O11 O O -0.500 -5.823 2.447 -4.030
AP8 C30 C CH1 0.000 -6.404 -0.516 -4.386
AP8 H30 H H 0.000 -6.792 0.460 -4.711
AP8 C41 C CH3 0.000 -6.003 -1.270 -5.666
AP8 H411 H H 0.000 -5.765 -2.275 -5.428
AP8 H412 H H 0.000 -6.809 -1.255 -6.355
AP8 H413 H H 0.000 -5.158 -0.804 -6.104
AP8 C29 C CH1 0.000 -7.557 -1.208 -3.610
AP8 H29 H H 0.000 -7.227 -2.225 -3.354
AP8 O8 O O2 -0.500 -8.725 -1.325 -4.513
AP8 C47 C C 0.000 -9.276 -0.292 -4.953
AP8 O12 O O -0.500 -8.920 0.879 -4.693
AP8 C48 C CH1 0.000 -10.462 -0.607 -5.854
AP8 H48 H H 0.000 -10.923 0.343 -6.157
AP8 N2 N NT 0.000 -10.062 -1.311 -7.046
AP8 C50 C CH3 0.000 -11.226 -1.659 -7.875
AP8 H501 H H 0.000 -12.090 -1.712 -7.266
AP8 H502 H H 0.000 -11.364 -0.918 -8.619
AP8 H503 H H 0.000 -11.062 -2.597 -8.337
AP8 C51 C CH3 0.000 -9.111 -0.518 -7.839
AP8 H511 H H 0.000 -8.940 -0.997 -8.768
AP8 H512 H H 0.000 -9.512 0.448 -8.009
AP8 H513 H H 0.000 -8.196 -0.433 -7.312
AP8 C49 C CH3 0.000 -11.502 -1.416 -5.096
AP8 H491 H H 0.000 -11.165 -1.582 -4.106
AP8 H492 H H 0.000 -12.416 -0.882 -5.074
AP8 H493 H H 0.000 -11.647 -2.346 -5.581
AP8 C28 C CH2 0.000 -8.034 -0.528 -2.313
AP8 H281 H H 0.000 -8.342 0.481 -2.593
AP8 H282 H H 0.000 -7.161 -0.472 -1.659
AP8 C27 C CH2 0.000 -9.185 -1.231 -1.576
AP8 H271 H H 0.000 -8.858 -2.252 -1.367
AP8 H272 H H 0.000 -10.037 -1.255 -2.258
AP8 C26 C CH1 0.000 -9.599 -0.536 -0.250
AP8 H26 H H 0.000 -9.845 0.510 -0.482
AP8 C40 C CH3 0.000 -8.444 -0.534 0.758
AP8 H401 H H 0.000 -7.599 -0.060 0.330
AP8 H402 H H 0.000 -8.737 -0.010 1.632
AP8 H403 H H 0.000 -8.195 -1.532 1.014
AP8 C25 C CH1 0.000 -10.875 -1.207 0.336
AP8 H25 H H 0.000 -11.179 -0.634 1.224
AP8 O7 O OH1 0.000 -10.556 -2.537 0.758
AP8 HO7 H H 0.000 -10.395 -2.542 1.712
AP8 C24 C CH1 0.000 -12.098 -1.294 -0.617
AP8 H24 H H 0.000 -11.799 -1.882 -1.496
AP8 C39 C CH3 0.000 -12.564 0.083 -1.108
AP8 H391 H H 0.000 -13.594 0.207 -0.894
AP8 H392 H H 0.000 -12.009 0.841 -0.617
AP8 H393 H H 0.000 -12.411 0.158 -2.154
AP8 C23 C CH1 0.000 -13.264 -2.015 0.053
AP8 H23 H H 0.000 -14.100 -2.074 -0.657
AP8 O2 O O2 -0.500 -12.821 -3.405 0.395
AP8 C1 C C 0.000 -12.896 -4.328 -0.447
AP8 O1 O O -0.500 -13.329 -4.247 -1.618
AP8 C2 C C1 0.000 -12.373 -5.557 0.187
AP8 H2 H H 0.000 -11.996 -5.528 1.196
AP8 C3 C C1 0.000 -12.370 -6.706 -0.502
AP8 H3 H H 0.000 -12.756 -6.704 -1.508
AP8 C4 C C1 0.000 -11.873 -7.947 0.045
AP8 H4 H H 0.000 -11.453 -7.939 1.037
AP8 C5 C C1 0.000 -11.909 -9.109 -0.625
AP8 H5 H H 0.000 -12.322 -9.112 -1.619
AP8 C6 C CH2 0.000 -11.403 -10.409 -0.058
AP8 H61 H H 0.000 -10.773 -10.188 0.806
AP8 H62 H H 0.000 -10.807 -10.912 -0.822
AP8 C22 C CH2 0.000 -13.726 -1.248 1.300
AP8 H221 H H 0.000 -13.916 -0.212 1.014
AP8 H222 H H 0.000 -12.923 -1.279 2.039
AP8 C21 C C1 0.000 -14.974 -1.845 1.888
AP8 H21 H H 0.000 -15.817 -2.000 1.237
AP8 C20 C C1 0.000 -15.098 -2.197 3.176
AP8 H20 H H 0.000 -14.254 -2.049 3.829
AP8 C19 C CH1 0.000 -16.354 -2.786 3.759
AP8 H19 H H 0.000 -17.080 -2.964 2.952
AP8 O6 O O2 0.000 -16.893 -1.839 4.679
AP8 C52 C CH3 0.000 -17.202 -0.612 4.037
AP8 H521 H H 0.000 -17.375 0.133 4.768
AP8 H522 H H 0.000 -16.391 -0.323 3.421
AP8 H523 H H 0.000 -18.071 -0.734 3.444
AP8 C18 C CH2 0.000 -16.056 -4.113 4.475
AP8 H181 H H 0.000 -15.600 -3.858 5.434
AP8 H182 H H 0.000 -15.329 -4.647 3.859
AP8 C17 C CH1 0.000 -17.295 -5.014 4.713
AP8 H17 H H 0.000 -17.671 -5.335 3.732
AP8 C38 C CH3 0.000 -18.433 -4.286 5.437
AP8 H381 H H 0.000 -19.219 -4.967 5.639
AP8 H382 H H 0.000 -18.074 -3.883 6.349
AP8 H383 H H 0.000 -18.798 -3.500 4.826
AP8 C16 C CH2 0.000 -16.929 -6.281 5.518
AP8 H161 H H 0.000 -17.850 -6.854 5.646
AP8 H162 H H 0.000 -16.571 -5.947 6.494
AP8 C15 C C1 0.000 -15.885 -7.146 4.867
AP8 H15 H H 0.000 -14.859 -6.878 5.057
AP8 C14 C C 0.000 -16.085 -8.218 4.074
AP8 C37 C CH3 0.000 -17.448 -8.699 3.647
AP8 H371 H H 0.000 -17.907 -7.965 3.036
AP8 H372 H H 0.000 -17.350 -9.601 3.100
AP8 H373 H H 0.000 -18.048 -8.870 4.503
AP8 C13 C CH1 0.000 -14.925 -9.040 3.517
AP8 H13 H H 0.000 -15.206 -9.414 2.523
AP8 O5 O O2 0.000 -13.753 -8.235 3.387
AP8 C53 C CH3 0.000 -13.974 -7.140 2.510
AP8 H531 H H 0.000 -13.290 -7.193 1.704
AP8 H532 H H 0.000 -14.964 -7.182 2.139
AP8 H533 H H 0.000 -13.831 -6.234 3.038
AP8 C12 C CH2 0.000 -14.620 -10.242 4.426
AP8 H121 H H 0.000 -15.581 -10.669 4.718
AP8 H122 H H 0.000 -14.113 -9.850 5.310
AP8 C11 C CH2 0.000 -13.749 -11.332 3.774
AP8 H111 H H 0.000 -14.275 -11.627 2.864
AP8 H112 H H 0.000 -13.745 -12.168 4.477
AP8 C10 C CH1 0.000 -12.295 -10.942 3.427
AP8 H10 H H 0.000 -12.332 -10.055 2.778
AP8 C36 C CH3 0.000 -11.513 -10.563 4.694
AP8 H361 H H 0.000 -11.276 -11.440 5.241
AP8 H362 H H 0.000 -10.618 -10.064 4.424
AP8 H363 H H 0.000 -12.104 -9.923 5.298
AP8 C9 C CH1 0.000 -11.537 -12.059 2.658
AP8 H9 H H 0.000 -10.525 -11.683 2.455
AP8 O4 O OH1 0.000 -11.400 -13.212 3.496
AP8 HO4 H H 0.000 -10.852 -13.872 3.050
AP8 C8 C CH1 0.000 -12.147 -12.493 1.296
AP8 H8 H H 0.000 -13.062 -13.058 1.524
AP8 C35 C CH3 0.000 -11.191 -13.467 0.583
AP8 H351 H H 0.000 -11.469 -13.558 -0.436
AP8 H352 H H 0.000 -10.198 -13.100 0.643
AP8 H353 H H 0.000 -11.241 -14.420 1.046
AP8 C7 C CH1 0.000 -12.563 -11.321 0.372
AP8 H7 H H 0.000 -13.288 -10.704 0.921
AP8 O3 O O2 -0.500 -13.265 -11.910 -0.795
AP8 C54 C C 0.000 -14.266 -12.637 -0.612
AP8 O13 O O -0.500 -14.752 -12.927 0.504
AP8 C55 C CH1 0.000 -14.857 -13.141 -1.921
AP8 H55 H H 0.000 -15.283 -14.136 -1.731
AP8 N3 N NT 0.000 -15.925 -12.295 -2.393
AP8 C58 C CH3 0.000 -17.048 -12.276 -1.444
AP8 H581 H H 0.000 -17.346 -13.270 -1.230
AP8 H582 H H 0.000 -16.746 -11.797 -0.549
AP8 H583 H H 0.000 -17.861 -11.748 -1.870
AP8 C59 C CH3 0.000 -15.453 -10.924 -2.627
AP8 H591 H H 0.000 -16.265 -10.318 -2.934
AP8 H592 H H 0.000 -15.040 -10.534 -1.733
AP8 H593 H H 0.000 -14.712 -10.930 -3.384
AP8 C56 C CH2 0.000 -13.778 -13.300 -2.987
AP8 H561 H H 0.000 -13.304 -12.332 -3.161
AP8 H562 H H 0.000 -14.239 -13.650 -3.913
AP8 O14 O O2 0.000 -12.799 -14.239 -2.557
AP8 C57 C CH3 0.000 -11.763 -14.386 -3.517
AP8 H571 H H 0.000 -11.334 -13.440 -3.719
AP8 H572 H H 0.000 -11.020 -15.037 -3.135
AP8 H573 H H 0.000 -12.164 -14.791 -4.409
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
AP8 O10 n/a C43 START
AP8 C43 O10 N1 .
AP8 H43 C43 . .
AP8 N1 C43 C34 .
AP8 C44 N1 H443 .
AP8 H441 C44 . .
AP8 H442 C44 . .
AP8 H443 C44 . .
AP8 C34 N1 C33 .
AP8 H34 C34 . .
AP8 C33 C34 C32 .
AP8 H33 C33 . .
AP8 C32 C33 C31 .
AP8 H32 C32 . .
AP8 C42 C32 H423 .
AP8 H421 C42 . .
AP8 H422 C42 . .
AP8 H423 C42 . .
AP8 C31 C32 C30 .
AP8 H31 C31 . .
AP8 O9 C31 C45 .
AP8 C45 O9 O11 .
AP8 C46 C45 H46 .
AP8 H461 C46 . .
AP8 H462 C46 . .
AP8 H46 C46 . .
AP8 O11 C45 . .
AP8 C30 C31 C29 .
AP8 H30 C30 . .
AP8 C41 C30 H413 .
AP8 H411 C41 . .
AP8 H412 C41 . .
AP8 H413 C41 . .
AP8 C29 C30 C28 .
AP8 H29 C29 . .
AP8 O8 C29 C47 .
AP8 C47 O8 C48 .
AP8 O12 C47 . .
AP8 C48 C47 C49 .
AP8 H48 C48 . .
AP8 N2 C48 C51 .
AP8 C50 N2 H503 .
AP8 H501 C50 . .
AP8 H502 C50 . .
AP8 H503 C50 . .
AP8 C51 N2 H513 .
AP8 H511 C51 . .
AP8 H512 C51 . .
AP8 H513 C51 . .
AP8 C49 C48 H493 .
AP8 H491 C49 . .
AP8 H492 C49 . .
AP8 H493 C49 . .
AP8 C28 C29 C27 .
AP8 H281 C28 . .
AP8 H282 C28 . .
AP8 C27 C28 C26 .
AP8 H271 C27 . .
AP8 H272 C27 . .
AP8 C26 C27 C25 .
AP8 H26 C26 . .
AP8 C40 C26 H403 .
AP8 H401 C40 . .
AP8 H402 C40 . .
AP8 H403 C40 . .
AP8 C25 C26 C24 .
AP8 H25 C25 . .
AP8 O7 C25 HO7 .
AP8 HO7 O7 . .
AP8 C24 C25 C23 .
AP8 H24 C24 . .
AP8 C39 C24 H393 .
AP8 H391 C39 . .
AP8 H392 C39 . .
AP8 H393 C39 . .
AP8 C23 C24 C22 .
AP8 H23 C23 . .
AP8 O2 C23 C1 .
AP8 C1 O2 C2 .
AP8 O1 C1 . .
AP8 C2 C1 C3 .
AP8 H2 C2 . .
AP8 C3 C2 C4 .
AP8 H3 C3 . .
AP8 C4 C3 C5 .
AP8 H4 C4 . .
AP8 C5 C4 C6 .
AP8 H5 C5 . .
AP8 C6 C5 H62 .
AP8 H61 C6 . .
AP8 H62 C6 . .
AP8 C22 C23 C21 .
AP8 H221 C22 . .
AP8 H222 C22 . .
AP8 C21 C22 C20 .
AP8 H21 C21 . .
AP8 C20 C21 C19 .
AP8 H20 C20 . .
AP8 C19 C20 C18 .
AP8 H19 C19 . .
AP8 O6 C19 C52 .
AP8 C52 O6 H523 .
AP8 H521 C52 . .
AP8 H522 C52 . .
AP8 H523 C52 . .
AP8 C18 C19 C17 .
AP8 H181 C18 . .
AP8 H182 C18 . .
AP8 C17 C18 C16 .
AP8 H17 C17 . .
AP8 C38 C17 H383 .
AP8 H381 C38 . .
AP8 H382 C38 . .
AP8 H383 C38 . .
AP8 C16 C17 C15 .
AP8 H161 C16 . .
AP8 H162 C16 . .
AP8 C15 C16 C14 .
AP8 H15 C15 . .
AP8 C14 C15 C13 .
AP8 C37 C14 H373 .
AP8 H371 C37 . .
AP8 H372 C37 . .
AP8 H373 C37 . .
AP8 C13 C14 C12 .
AP8 H13 C13 . .
AP8 O5 C13 C53 .
AP8 C53 O5 H533 .
AP8 H531 C53 . .
AP8 H532 C53 . .
AP8 H533 C53 . .
AP8 C12 C13 C11 .
AP8 H121 C12 . .
AP8 H122 C12 . .
AP8 C11 C12 C10 .
AP8 H111 C11 . .
AP8 H112 C11 . .
AP8 C10 C11 C9 .
AP8 H10 C10 . .
AP8 C36 C10 H363 .
AP8 H361 C36 . .
AP8 H362 C36 . .
AP8 H363 C36 . .
AP8 C9 C10 C8 .
AP8 H9 C9 . .
AP8 O4 C9 HO4 .
AP8 HO4 O4 . .
AP8 C8 C9 C7 .
AP8 H8 C8 . .
AP8 C35 C8 H353 .
AP8 H351 C35 . .
AP8 H352 C35 . .
AP8 H353 C35 . .
AP8 C7 C8 O3 .
AP8 H7 C7 . .
AP8 O3 C7 C54 .
AP8 C54 O3 C55 .
AP8 O13 C54 . .
AP8 C55 C54 C56 .
AP8 H55 C55 . .
AP8 N3 C55 C59 .
AP8 C58 N3 H583 .
AP8 H581 C58 . .
AP8 H582 C58 . .
AP8 H583 C58 . .
AP8 C59 N3 H593 .
AP8 H591 C59 . .
AP8 H592 C59 . .
AP8 H593 C59 . .
AP8 C56 C55 O14 .
AP8 H561 C56 . .
AP8 H562 C56 . .
AP8 O14 C56 C57 .
AP8 C57 O14 H573 .
AP8 H571 C57 . .
AP8 H572 C57 . .
AP8 H573 C57 . END
AP8 C7 C6 . 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
AP8 O13 C54 deloc 1.220 0.020
AP8 C55 C54 single 1.500 0.020
AP8 C54 O3 deloc 1.454 0.020
AP8 C56 C55 single 1.524 0.020
AP8 N3 C55 single 1.469 0.020
AP8 H55 C55 single 1.099 0.020
AP8 O14 C56 single 1.426 0.020
AP8 H561 C56 single 1.092 0.020
AP8 H562 C56 single 1.092 0.020
AP8 C57 O14 single 1.426 0.020
AP8 H573 C57 single 1.059 0.020
AP8 H572 C57 single 1.059 0.020
AP8 H571 C57 single 1.059 0.020
AP8 C59 N3 single 1.469 0.020
AP8 C58 N3 single 1.469 0.020
AP8 H593 C59 single 1.059 0.020
AP8 H592 C59 single 1.059 0.020
AP8 H591 C59 single 1.059 0.020
AP8 H583 C58 single 1.059 0.020
AP8 H582 C58 single 1.059 0.020
AP8 H581 C58 single 1.059 0.020
AP8 O3 C7 single 1.426 0.020
AP8 C7 C6 single 1.524 0.020
AP8 C7 C8 single 1.524 0.020
AP8 H7 C7 single 1.099 0.020
AP8 C6 C5 single 1.510 0.020
AP8 H62 C6 single 1.092 0.020
AP8 H61 C6 single 1.092 0.020
AP8 C5 C4 double 1.330 0.020
AP8 H5 C5 single 1.077 0.020
AP8 C4 C3 single 1.460 0.020
AP8 H4 C4 single 1.077 0.020
AP8 C3 C2 double 1.330 0.020
AP8 H3 C3 single 1.077 0.020
AP8 C2 C1 single 1.475 0.020
AP8 H2 C2 single 1.077 0.020
AP8 O1 C1 deloc 1.220 0.020
AP8 C1 O2 deloc 1.454 0.020
AP8 O2 C23 single 1.426 0.020
AP8 C35 C8 single 1.524 0.020
AP8 C8 C9 single 1.524 0.020
AP8 H8 C8 single 1.099 0.020
AP8 H353 C35 single 1.059 0.020
AP8 H352 C35 single 1.059 0.020
AP8 H351 C35 single 1.059 0.020
AP8 O4 C9 single 1.432 0.020
AP8 C9 C10 single 1.524 0.020
AP8 H9 C9 single 1.099 0.020
AP8 HO4 O4 single 0.967 0.020
AP8 C36 C10 single 1.524 0.020
AP8 C10 C11 single 1.524 0.020
AP8 H10 C10 single 1.099 0.020
AP8 H363 C36 single 1.059 0.020
AP8 H362 C36 single 1.059 0.020
AP8 H361 C36 single 1.059 0.020
AP8 C11 C12 single 1.524 0.020
AP8 H111 C11 single 1.092 0.020
AP8 H112 C11 single 1.092 0.020
AP8 C12 C13 single 1.524 0.020
AP8 H121 C12 single 1.092 0.020
AP8 H122 C12 single 1.092 0.020
AP8 O5 C13 single 1.426 0.020
AP8 C13 C14 single 1.500 0.020
AP8 H13 C13 single 1.099 0.020
AP8 C53 O5 single 1.426 0.020
AP8 H533 C53 single 1.059 0.020
AP8 H532 C53 single 1.059 0.020
AP8 H531 C53 single 1.059 0.020
AP8 C37 C14 single 1.500 0.020
AP8 C14 C15 double 1.340 0.020
AP8 H373 C37 single 1.059 0.020
AP8 H372 C37 single 1.059 0.020
AP8 H371 C37 single 1.059 0.020
AP8 C15 C16 single 1.510 0.020
AP8 H15 C15 single 1.077 0.020
AP8 C16 C17 single 1.524 0.020
AP8 H161 C16 single 1.092 0.020
AP8 H162 C16 single 1.092 0.020
AP8 C38 C17 single 1.524 0.020
AP8 C17 C18 single 1.524 0.020
AP8 H17 C17 single 1.099 0.020
AP8 H383 C38 single 1.059 0.020
AP8 H382 C38 single 1.059 0.020
AP8 H381 C38 single 1.059 0.020
AP8 C18 C19 single 1.524 0.020
AP8 H181 C18 single 1.092 0.020
AP8 H182 C18 single 1.092 0.020
AP8 O6 C19 single 1.426 0.020
AP8 C19 C20 single 1.510 0.020
AP8 H19 C19 single 1.099 0.020
AP8 C52 O6 single 1.426 0.020
AP8 H523 C52 single 1.059 0.020
AP8 H522 C52 single 1.059 0.020
AP8 H521 C52 single 1.059 0.020
AP8 C20 C21 double 1.330 0.020
AP8 H20 C20 single 1.077 0.020
AP8 C21 C22 single 1.510 0.020
AP8 H21 C21 single 1.077 0.020
AP8 C22 C23 single 1.524 0.020
AP8 H221 C22 single 1.092 0.020
AP8 H222 C22 single 1.092 0.020
AP8 C23 C24 single 1.524 0.020
AP8 H23 C23 single 1.099 0.020
AP8 C39 C24 single 1.524 0.020
AP8 C24 C25 single 1.524 0.020
AP8 H24 C24 single 1.099 0.020
AP8 H393 C39 single 1.059 0.020
AP8 H392 C39 single 1.059 0.020
AP8 H391 C39 single 1.059 0.020
AP8 O7 C25 single 1.432 0.020
AP8 C25 C26 single 1.524 0.020
AP8 H25 C25 single 1.099 0.020
AP8 HO7 O7 single 0.967 0.020
AP8 C40 C26 single 1.524 0.020
AP8 C26 C27 single 1.524 0.020
AP8 H26 C26 single 1.099 0.020
AP8 H403 C40 single 1.059 0.020
AP8 H402 C40 single 1.059 0.020
AP8 H401 C40 single 1.059 0.020
AP8 C27 C28 single 1.524 0.020
AP8 H271 C27 single 1.092 0.020
AP8 H272 C27 single 1.092 0.020
AP8 C28 C29 single 1.524 0.020
AP8 H281 C28 single 1.092 0.020
AP8 H282 C28 single 1.092 0.020
AP8 O8 C29 single 1.426 0.020
AP8 C29 C30 single 1.524 0.020
AP8 H29 C29 single 1.099 0.020
AP8 C47 O8 deloc 1.454 0.020
AP8 C48 C47 single 1.500 0.020
AP8 O12 C47 deloc 1.220 0.020
AP8 C49 C48 single 1.524 0.020
AP8 N2 C48 single 1.469 0.020
AP8 H48 C48 single 1.099 0.020
AP8 H493 C49 single 1.059 0.020
AP8 H492 C49 single 1.059 0.020
AP8 H491 C49 single 1.059 0.020
AP8 C51 N2 single 1.469 0.020
AP8 C50 N2 single 1.469 0.020
AP8 H513 C51 single 1.059 0.020
AP8 H512 C51 single 1.059 0.020
AP8 H511 C51 single 1.059 0.020
AP8 H503 C50 single 1.059 0.020
AP8 H502 C50 single 1.059 0.020
AP8 H501 C50 single 1.059 0.020
AP8 C41 C30 single 1.524 0.020
AP8 C30 C31 single 1.524 0.020
AP8 H30 C30 single 1.099 0.020
AP8 H413 C41 single 1.059 0.020
AP8 H412 C41 single 1.059 0.020
AP8 H411 C41 single 1.059 0.020
AP8 O9 C31 single 1.426 0.020
AP8 C31 C32 single 1.524 0.020
AP8 H31 C31 single 1.099 0.020
AP8 C45 O9 deloc 1.454 0.020
AP8 O11 C45 deloc 1.220 0.020
AP8 C46 C45 single 1.500 0.020
AP8 H46 C46 single 1.059 0.020
AP8 H462 C46 single 1.059 0.020
AP8 H461 C46 single 1.059 0.020
AP8 C42 C32 single 1.524 0.020
AP8 C32 C33 single 1.510 0.020
AP8 H32 C32 single 1.099 0.020
AP8 H423 C42 single 1.059 0.020
AP8 H422 C42 single 1.059 0.020
AP8 H421 C42 single 1.059 0.020
AP8 C33 C34 double 1.330 0.020
AP8 H33 C33 single 1.077 0.020
AP8 C34 N1 single 1.260 0.020
AP8 H34 C34 single 1.077 0.020
AP8 C44 N1 single 1.455 0.020
AP8 N1 C43 single 1.260 0.020
AP8 H443 C44 single 1.059 0.020
AP8 H442 C44 single 1.059 0.020
AP8 H441 C44 single 1.059 0.020
AP8 C43 O10 double 1.220 0.020
AP8 H43 C43 single 1.077 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
AP8 O10 C43 H43 123.000 3.000
AP8 O10 C43 N1 120.000 3.000
AP8 H43 C43 N1 120.000 3.000
AP8 C43 N1 C44 120.000 3.000
AP8 C43 N1 C34 120.000 3.000
AP8 C44 N1 C34 120.000 3.000
AP8 N1 C44 H441 109.470 3.000
AP8 N1 C44 H442 109.470 3.000
AP8 N1 C44 H443 109.470 3.000
AP8 H441 C44 H442 109.470 3.000
AP8 H441 C44 H443 109.470 3.000
AP8 H442 C44 H443 109.470 3.000
AP8 N1 C34 H34 120.000 3.000
AP8 N1 C34 C33 120.000 3.000
AP8 H34 C34 C33 120.000 3.000
AP8 C34 C33 H33 120.000 3.000
AP8 C34 C33 C32 120.000 3.000
AP8 H33 C33 C32 120.000 3.000
AP8 C33 C32 H32 108.810 3.000
AP8 C33 C32 C42 109.470 3.000
AP8 C33 C32 C31 109.470 3.000
AP8 H32 C32 C42 108.340 3.000
AP8 H32 C32 C31 108.340 3.000
AP8 C42 C32 C31 111.000 3.000
AP8 C32 C42 H421 109.470 3.000
AP8 C32 C42 H422 109.470 3.000
AP8 C32 C42 H423 109.470 3.000
AP8 H421 C42 H422 109.470 3.000
AP8 H421 C42 H423 109.470 3.000
AP8 H422 C42 H423 109.470 3.000
AP8 C32 C31 H31 108.340 3.000
AP8 C32 C31 O9 109.470 3.000
AP8 C32 C31 C30 111.000 3.000
AP8 H31 C31 O9 109.470 3.000
AP8 H31 C31 C30 108.340 3.000
AP8 O9 C31 C30 109.470 3.000
AP8 C31 O9 C45 111.800 3.000
AP8 O9 C45 C46 120.000 3.000
AP8 O9 C45 O11 119.000 3.000
AP8 C46 C45 O11 123.000 3.000
AP8 C45 C46 H461 109.470 3.000
AP8 C45 C46 H462 109.470 3.000
AP8 C45 C46 H46 109.470 3.000
AP8 H461 C46 H462 109.470 3.000
AP8 H461 C46 H46 109.470 3.000
AP8 H462 C46 H46 109.470 3.000
AP8 C31 C30 H30 108.340 3.000
AP8 C31 C30 C41 111.000 3.000
AP8 C31 C30 C29 111.000 3.000
AP8 H30 C30 C41 108.340 3.000
AP8 H30 C30 C29 108.340 3.000
AP8 C41 C30 C29 111.000 3.000
AP8 C30 C41 H411 109.470 3.000
AP8 C30 C41 H412 109.470 3.000
AP8 C30 C41 H413 109.470 3.000
AP8 H411 C41 H412 109.470 3.000
AP8 H411 C41 H413 109.470 3.000
AP8 H412 C41 H413 109.470 3.000
AP8 C30 C29 H29 108.340 3.000
AP8 C30 C29 O8 109.470 3.000
AP8 C30 C29 C28 111.000 3.000
AP8 H29 C29 O8 109.470 3.000
AP8 H29 C29 C28 108.340 3.000
AP8 O8 C29 C28 109.470 3.000
AP8 C29 O8 C47 111.800 3.000
AP8 O8 C47 O12 119.000 3.000
AP8 O8 C47 C48 120.000 3.000
AP8 O12 C47 C48 120.500 3.000
AP8 C47 C48 H48 108.810 3.000
AP8 C47 C48 N2 109.500 3.000
AP8 C47 C48 C49 109.470 3.000
AP8 H48 C48 N2 109.500 3.000
AP8 H48 C48 C49 108.340 3.000
AP8 N2 C48 C49 109.500 3.000
AP8 C48 N2 C50 109.470 3.000
AP8 C48 N2 C51 109.470 3.000
AP8 C50 N2 C51 109.470 3.000
AP8 N2 C50 H501 109.470 3.000
AP8 N2 C50 H502 109.470 3.000
AP8 N2 C50 H503 109.470 3.000
AP8 H501 C50 H502 109.470 3.000
AP8 H501 C50 H503 109.470 3.000
AP8 H502 C50 H503 109.470 3.000
AP8 N2 C51 H511 109.470 3.000
AP8 N2 C51 H512 109.470 3.000
AP8 N2 C51 H513 109.470 3.000
AP8 H511 C51 H512 109.470 3.000
AP8 H511 C51 H513 109.470 3.000
AP8 H512 C51 H513 109.470 3.000
AP8 C48 C49 H491 109.470 3.000
AP8 C48 C49 H492 109.470 3.000
AP8 C48 C49 H493 109.470 3.000
AP8 H491 C49 H492 109.470 3.000
AP8 H491 C49 H493 109.470 3.000
AP8 H492 C49 H493 109.470 3.000
AP8 C29 C28 H281 109.470 3.000
AP8 C29 C28 H282 109.470 3.000
AP8 C29 C28 C27 111.000 3.000
AP8 H281 C28 H282 107.900 3.000
AP8 H281 C28 C27 109.470 3.000
AP8 H282 C28 C27 109.470 3.000
AP8 C28 C27 H271 109.470 3.000
AP8 C28 C27 H272 109.470 3.000
AP8 C28 C27 C26 111.000 3.000
AP8 H271 C27 H272 107.900 3.000
AP8 H271 C27 C26 109.470 3.000
AP8 H272 C27 C26 109.470 3.000
AP8 C27 C26 H26 108.340 3.000
AP8 C27 C26 C40 111.000 3.000
AP8 C27 C26 C25 111.000 3.000
AP8 H26 C26 C40 108.340 3.000
AP8 H26 C26 C25 108.340 3.000
AP8 C40 C26 C25 111.000 3.000
AP8 C26 C40 H401 109.470 3.000
AP8 C26 C40 H402 109.470 3.000
AP8 C26 C40 H403 109.470 3.000
AP8 H401 C40 H402 109.470 3.000
AP8 H401 C40 H403 109.470 3.000
AP8 H402 C40 H403 109.470 3.000
AP8 C26 C25 H25 108.340 3.000
AP8 C26 C25 O7 109.470 3.000
AP8 C26 C25 C24 111.000 3.000
AP8 H25 C25 O7 109.470 3.000
AP8 H25 C25 C24 108.340 3.000
AP8 O7 C25 C24 109.470 3.000
AP8 C25 O7 HO7 109.470 3.000
AP8 C25 C24 H24 108.340 3.000
AP8 C25 C24 C39 111.000 3.000
AP8 C25 C24 C23 111.000 3.000
AP8 H24 C24 C39 108.340 3.000
AP8 H24 C24 C23 108.340 3.000
AP8 C39 C24 C23 111.000 3.000
AP8 C24 C39 H391 109.470 3.000
AP8 C24 C39 H392 109.470 3.000
AP8 C24 C39 H393 109.470 3.000
AP8 H391 C39 H392 109.470 3.000
AP8 H391 C39 H393 109.470 3.000
AP8 H392 C39 H393 109.470 3.000
AP8 C24 C23 H23 108.340 3.000
AP8 C24 C23 O2 109.470 3.000
AP8 C24 C23 C22 111.000 3.000
AP8 H23 C23 O2 109.470 3.000
AP8 H23 C23 C22 108.340 3.000
AP8 O2 C23 C22 109.470 3.000
AP8 C23 O2 C1 111.800 3.000
AP8 O2 C1 O1 119.000 3.000
AP8 O2 C1 C2 120.000 3.000
AP8 O1 C1 C2 120.500 3.000
AP8 C1 C2 H2 120.000 3.000
AP8 C1 C2 C3 120.000 3.000
AP8 H2 C2 C3 120.000 3.000
AP8 C2 C3 H3 120.000 3.000
AP8 C2 C3 C4 120.000 3.000
AP8 H3 C3 C4 120.000 3.000
AP8 C3 C4 H4 120.000 3.000
AP8 C3 C4 C5 120.000 3.000
AP8 H4 C4 C5 120.000 3.000
AP8 C4 C5 H5 120.000 3.000
AP8 C4 C5 C6 120.000 3.000
AP8 H5 C5 C6 120.000 3.000
AP8 C5 C6 H61 109.470 3.000
AP8 C5 C6 H62 109.470 3.000
AP8 C5 C6 C7 109.470 3.000
AP8 H61 C6 H62 107.900 3.000
AP8 H61 C6 C7 109.470 3.000
AP8 H62 C6 C7 109.470 3.000
AP8 C23 C22 H221 109.470 3.000
AP8 C23 C22 H222 109.470 3.000
AP8 C23 C22 C21 109.470 3.000
AP8 H221 C22 H222 107.900 3.000
AP8 H221 C22 C21 109.470 3.000
AP8 H222 C22 C21 109.470 3.000
AP8 C22 C21 H21 120.000 3.000
AP8 C22 C21 C20 120.000 3.000
AP8 H21 C21 C20 120.000 3.000
AP8 C21 C20 H20 120.000 3.000
AP8 C21 C20 C19 120.000 3.000
AP8 H20 C20 C19 120.000 3.000
AP8 C20 C19 H19 108.810 3.000
AP8 C20 C19 O6 109.500 3.000
AP8 C20 C19 C18 109.470 3.000
AP8 H19 C19 O6 109.470 3.000
AP8 H19 C19 C18 108.340 3.000
AP8 O6 C19 C18 109.470 3.000
AP8 C19 O6 C52 111.800 3.000
AP8 O6 C52 H521 109.470 3.000
AP8 O6 C52 H522 109.470 3.000
AP8 O6 C52 H523 109.470 3.000
AP8 H521 C52 H522 109.470 3.000
AP8 H521 C52 H523 109.470 3.000
AP8 H522 C52 H523 109.470 3.000
AP8 C19 C18 H181 109.470 3.000
AP8 C19 C18 H182 109.470 3.000
AP8 C19 C18 C17 111.000 3.000
AP8 H181 C18 H182 107.900 3.000
AP8 H181 C18 C17 109.470 3.000
AP8 H182 C18 C17 109.470 3.000
AP8 C18 C17 H17 108.340 3.000
AP8 C18 C17 C38 111.000 3.000
AP8 C18 C17 C16 109.470 3.000
AP8 H17 C17 C38 108.340 3.000
AP8 H17 C17 C16 108.340 3.000
AP8 C38 C17 C16 111.000 3.000
AP8 C17 C38 H381 109.470 3.000
AP8 C17 C38 H382 109.470 3.000
AP8 C17 C38 H383 109.470 3.000
AP8 H381 C38 H382 109.470 3.000
AP8 H381 C38 H383 109.470 3.000
AP8 H382 C38 H383 109.470 3.000
AP8 C17 C16 H161 109.470 3.000
AP8 C17 C16 H162 109.470 3.000
AP8 C17 C16 C15 109.470 3.000
AP8 H161 C16 H162 107.900 3.000
AP8 H161 C16 C15 109.470 3.000
AP8 H162 C16 C15 109.470 3.000
AP8 C16 C15 H15 120.000 3.000
AP8 C16 C15 C14 120.500 3.000
AP8 H15 C15 C14 120.000 3.000
AP8 C15 C14 C37 120.000 3.000
AP8 C15 C14 C13 120.000 3.000
AP8 C37 C14 C13 120.000 3.000
AP8 C14 C37 H371 109.470 3.000
AP8 C14 C37 H372 109.470 3.000
AP8 C14 C37 H373 109.470 3.000
AP8 H371 C37 H372 109.470 3.000
AP8 H371 C37 H373 109.470 3.000
AP8 H372 C37 H373 109.470 3.000
AP8 C14 C13 H13 108.810 3.000
AP8 C14 C13 O5 109.470 3.000
AP8 C14 C13 C12 109.470 3.000
AP8 H13 C13 O5 109.470 3.000
AP8 H13 C13 C12 108.340 3.000
AP8 O5 C13 C12 109.470 3.000
AP8 C13 O5 C53 111.800 3.000
AP8 O5 C53 H531 109.470 3.000
AP8 O5 C53 H532 109.470 3.000
AP8 O5 C53 H533 109.470 3.000
AP8 H531 C53 H532 109.470 3.000
AP8 H531 C53 H533 109.470 3.000
AP8 H532 C53 H533 109.470 3.000
AP8 C13 C12 H121 109.470 3.000
AP8 C13 C12 H122 109.470 3.000
AP8 C13 C12 C11 111.000 3.000
AP8 H121 C12 H122 107.900 3.000
AP8 H121 C12 C11 109.470 3.000
AP8 H122 C12 C11 109.470 3.000
AP8 C12 C11 H111 109.470 3.000
AP8 C12 C11 H112 109.470 3.000
AP8 C12 C11 C10 111.000 3.000
AP8 H111 C11 H112 107.900 3.000
AP8 H111 C11 C10 109.470 3.000
AP8 H112 C11 C10 109.470 3.000
AP8 C11 C10 H10 108.340 3.000
AP8 C11 C10 C36 111.000 3.000
AP8 C11 C10 C9 111.000 3.000
AP8 H10 C10 C36 108.340 3.000
AP8 H10 C10 C9 108.340 3.000
AP8 C36 C10 C9 111.000 3.000
AP8 C10 C36 H361 109.470 3.000
AP8 C10 C36 H362 109.470 3.000
AP8 C10 C36 H363 109.470 3.000
AP8 H361 C36 H362 109.470 3.000
AP8 H361 C36 H363 109.470 3.000
AP8 H362 C36 H363 109.470 3.000
AP8 C10 C9 H9 108.340 3.000
AP8 C10 C9 O4 109.470 3.000
AP8 C10 C9 C8 111.000 3.000
AP8 H9 C9 O4 109.470 3.000
AP8 H9 C9 C8 108.340 3.000
AP8 O4 C9 C8 109.470 3.000
AP8 C9 O4 HO4 109.470 3.000
AP8 C9 C8 H8 108.340 3.000
AP8 C9 C8 C35 111.000 3.000
AP8 C9 C8 C7 111.000 3.000
AP8 H8 C8 C35 108.340 3.000
AP8 H8 C8 C7 108.340 3.000
AP8 C35 C8 C7 111.000 3.000
AP8 C8 C35 H351 109.470 3.000
AP8 C8 C35 H352 109.470 3.000
AP8 C8 C35 H353 109.470 3.000
AP8 H351 C35 H352 109.470 3.000
AP8 H351 C35 H353 109.470 3.000
AP8 H352 C35 H353 109.470 3.000
AP8 C8 C7 H7 108.340 3.000
AP8 C8 C7 O3 109.470 3.000
AP8 C8 C7 C6 111.000 3.000
AP8 H7 C7 O3 109.470 3.000
AP8 H7 C7 C6 108.340 3.000
AP8 O3 C7 C6 109.470 3.000
AP8 C7 O3 C54 111.800 3.000
AP8 O3 C54 O13 119.000 3.000
AP8 O3 C54 C55 120.000 3.000
AP8 O13 C54 C55 120.500 3.000
AP8 C54 C55 H55 108.810 3.000
AP8 C54 C55 N3 109.500 3.000
AP8 C54 C55 C56 109.470 3.000
AP8 H55 C55 N3 109.500 3.000
AP8 H55 C55 C56 108.340 3.000
AP8 N3 C55 C56 109.500 3.000
AP8 C55 N3 C58 109.470 3.000
AP8 C55 N3 C59 109.470 3.000
AP8 C58 N3 C59 109.470 3.000
AP8 N3 C58 H581 109.470 3.000
AP8 N3 C58 H582 109.470 3.000
AP8 N3 C58 H583 109.470 3.000
AP8 H581 C58 H582 109.470 3.000
AP8 H581 C58 H583 109.470 3.000
AP8 H582 C58 H583 109.470 3.000
AP8 N3 C59 H591 109.470 3.000
AP8 N3 C59 H592 109.470 3.000
AP8 N3 C59 H593 109.470 3.000
AP8 H591 C59 H592 109.470 3.000
AP8 H591 C59 H593 109.470 3.000
AP8 H592 C59 H593 109.470 3.000
AP8 C55 C56 H561 109.470 3.000
AP8 C55 C56 H562 109.470 3.000
AP8 C55 C56 O14 109.470 3.000
AP8 H561 C56 H562 107.900 3.000
AP8 H561 C56 O14 109.470 3.000
AP8 H562 C56 O14 109.470 3.000
AP8 C56 O14 C57 111.800 3.000
AP8 O14 C57 H571 109.470 3.000
AP8 O14 C57 H572 109.470 3.000
AP8 O14 C57 H573 109.470 3.000
AP8 H571 C57 H572 109.470 3.000
AP8 H571 C57 H573 109.470 3.000
AP8 H572 C57 H573 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
AP8 var_1 O10 C43 N1 C34 -179.983 20.000 1
AP8 var_2 C43 N1 C44 H443 157.989 20.000 1
AP8 var_3 C43 N1 C34 C33 0.058 20.000 1
AP8 CONST_1 N1 C34 C33 C32 -179.978 0.000 0
AP8 var_4 C34 C33 C32 C31 -120.102 20.000 1
AP8 var_5 C33 C32 C42 H423 178.457 20.000 3
AP8 var_6 C33 C32 C31 C30 177.913 20.000 3
AP8 var_7 C32 C31 O9 C45 -177.062 20.000 1
AP8 var_8 C31 O9 C45 O11 29.997 20.000 1
AP8 var_9 O9 C45 C46 H46 61.298 20.000 1
AP8 var_10 C32 C31 C30 C29 70.438 20.000 3
AP8 var_11 C31 C30 C41 H413 -45.917 20.000 3
AP8 var_12 C31 C30 C29 C28 53.366 20.000 3
AP8 var_13 C30 C29 O8 C47 -62.985 20.000 1
AP8 var_14 C29 O8 C47 C48 -179.562 20.000 1
AP8 var_15 O8 C47 C48 C49 59.039 20.000 3
AP8 var_16 C47 C48 N2 C51 -60.018 20.000 1
AP8 var_17 C48 N2 C50 H503 -144.589 20.000 1
AP8 var_18 C48 N2 C51 H513 67.820 20.000 1
AP8 var_19 C47 C48 C49 H493 -120.153 20.000 3
AP8 var_20 C30 C29 C28 C27 179.422 20.000 3
AP8 var_21 C29 C28 C27 C26 178.038 20.000 3
AP8 var_22 C28 C27 C26 C25 173.073 20.000 3
AP8 var_23 C27 C26 C40 H403 -63.017 20.000 3
AP8 var_24 C27 C26 C25 C24 -54.305 20.000 3
AP8 var_25 C26 C25 O7 HO7 98.303 20.000 1
AP8 var_26 C26 C25 C24 C23 177.890 20.000 3
AP8 var_27 C25 C24 C39 H393 114.418 20.000 3
AP8 var_28 C25 C24 C23 C22 61.619 20.000 3
AP8 var_29 C24 C23 O2 C1 -85.683 20.000 1
AP8 var_30 C23 O2 C1 C2 179.368 20.000 1
AP8 var_31 O2 C1 C2 C3 178.599 20.000 1
AP8 CONST_2 C1 C2 C3 C4 179.826 0.000 0
AP8 var_32 C2 C3 C4 C5 177.701 20.000 1
AP8 CONST_3 C3 C4 C5 C6 -179.494 0.000 0
AP8 var_33 C4 C5 C6 C7 104.506 20.000 1
AP8 var_34 C24 C23 C22 C21 173.277 20.000 3
AP8 var_35 C23 C22 C21 C20 127.649 20.000 1
AP8 CONST_4 C22 C21 C20 C19 179.619 0.000 0
AP8 var_36 C21 C20 C19 C18 126.111 20.000 1
AP8 var_37 C20 C19 O6 C52 60.004 20.000 1
AP8 var_38 C19 O6 C52 H523 73.544 20.000 1
AP8 var_39 C20 C19 C18 C17 -161.577 20.000 3
AP8 var_40 C19 C18 C17 C16 -176.231 20.000 3
AP8 var_41 C18 C17 C38 H383 64.414 20.000 3
AP8 var_42 C18 C17 C16 C15 -58.882 20.000 3
AP8 var_43 C17 C16 C15 C14 -94.813 20.000 1
AP8 CONST_5 C16 C15 C14 C13 -177.778 0.000 0
AP8 var_44 C15 C14 C37 H373 -55.131 20.000 1
AP8 var_45 C15 C14 C13 C12 94.074 20.000 3
AP8 var_46 C14 C13 O5 C53 -59.931 20.000 1
AP8 var_47 C13 O5 C53 H533 119.097 20.000 1
AP8 var_48 C14 C13 C12 C11 164.003 20.000 3
AP8 var_49 C13 C12 C11 C10 66.040 20.000 3
AP8 var_50 C12 C11 C10 C9 -174.745 20.000 3
AP8 var_51 C11 C10 C36 H363 -45.364 20.000 3
AP8 var_52 C11 C10 C9 C8 59.822 20.000 3
AP8 var_53 C10 C9 O4 HO4 -174.333 20.000 1
AP8 var_54 C10 C9 C8 C7 46.177 20.000 3
AP8 var_55 C9 C8 C35 H353 75.162 20.000 3
AP8 var_56 C9 C8 C7 O3 -173.364 20.000 3
AP8 var_57 C8 C7 C6 C5 -164.528 20.000 3
AP8 var_58 C8 C7 O3 C54 56.507 20.000 1
AP8 var_59 C7 O3 C54 C55 179.595 20.000 1
AP8 var_60 O3 C54 C55 C56 30.473 20.000 3
AP8 var_61 C54 C55 N3 C59 60.006 20.000 1
AP8 var_62 C55 N3 C58 H583 -172.950 20.000 1
AP8 var_63 C55 N3 C59 H593 62.314 20.000 1
AP8 var_64 C54 C55 C56 O14 60.402 20.000 3
AP8 var_65 C55 C56 O14 C57 -178.680 20.000 1
AP8 var_66 C56 O14 C57 H573 -64.009 20.000 1
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
AP8 chir_01 C55 C54 C56 N3 positiv
AP8 chir_02 N3 C55 C59 C58 positiv
AP8 chir_03 C7 O3 C6 C8 positiv
AP8 chir_04 C8 C7 C35 C9 negativ
AP8 chir_05 C9 C8 O4 C10 positiv
AP8 chir_06 C10 C9 C36 C11 positiv
AP8 chir_07 C13 C12 O5 C14 positiv
AP8 chir_08 C17 C16 C38 C18 negativ
AP8 chir_09 C19 C18 O6 C20 negativ
AP8 chir_10 C23 O2 C22 C24 negativ
AP8 chir_11 C24 C23 C39 C25 negativ
AP8 chir_12 C25 C24 O7 C26 negativ
AP8 chir_13 C26 C25 C40 C27 negativ
AP8 chir_14 C29 C28 O8 C30 negativ
AP8 chir_15 C48 C47 C49 N2 positiv
AP8 chir_16 N2 C48 C51 C50 positiv
AP8 chir_17 C30 C29 C41 C31 positiv
AP8 chir_18 C31 C30 O9 C32 positiv
AP8 chir_19 C32 C31 C42 C33 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
AP8 plan-1 C54 0.020
AP8 plan-1 O13 0.020
AP8 plan-1 C55 0.020
AP8 plan-1 O3 0.020
AP8 plan-2 C5 0.020
AP8 plan-2 C6 0.020
AP8 plan-2 C4 0.020
AP8 plan-2 H5 0.020
AP8 plan-2 C3 0.020
AP8 plan-2 H4 0.020
AP8 plan-2 H3 0.020
AP8 plan-3 C3 0.020
AP8 plan-3 C4 0.020
AP8 plan-3 C2 0.020
AP8 plan-3 H3 0.020
AP8 plan-3 C1 0.020
AP8 plan-3 H2 0.020
AP8 plan-3 H4 0.020
AP8 plan-4 C1 0.020
AP8 plan-4 C2 0.020
AP8 plan-4 O1 0.020
AP8 plan-4 O2 0.020
AP8 plan-4 H2 0.020
AP8 plan-5 C14 0.020
AP8 plan-5 C13 0.020
AP8 plan-5 C37 0.020
AP8 plan-5 C15 0.020
AP8 plan-5 C16 0.020
AP8 plan-5 H15 0.020
AP8 plan-6 C20 0.020
AP8 plan-6 C19 0.020
AP8 plan-6 C21 0.020
AP8 plan-6 H20 0.020
AP8 plan-6 C22 0.020
AP8 plan-6 H21 0.020
AP8 plan-7 C47 0.020
AP8 plan-7 O8 0.020
AP8 plan-7 C48 0.020
AP8 plan-7 O12 0.020
AP8 plan-8 C45 0.020
AP8 plan-8 O9 0.020
AP8 plan-8 O11 0.020
AP8 plan-8 C46 0.020
AP8 plan-9 C33 0.020
AP8 plan-9 C32 0.020
AP8 plan-9 C34 0.020
AP8 plan-9 H33 0.020
AP8 plan-9 N1 0.020
AP8 plan-9 H34 0.020
AP8 plan-10 N1 0.020
AP8 plan-10 C34 0.020
AP8 plan-10 C44 0.020
AP8 plan-10 C43 0.020
AP8 plan-10 H34 0.020
AP8 plan-10 H43 0.020
AP8 plan-11 C43 0.020
AP8 plan-11 N1 0.020
AP8 plan-11 O10 0.020
AP8 plan-11 H43 0.020
# ------------------------------------------------------
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