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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
AD4 AD4 '. ' non-polymer 137 62 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AD4
#
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
AD4 O1T O O 0.000 0.000 0.000 0.000
AD4 C53 C C 0.000 -0.371 -1.016 0.575
AD4 O2T O O2 0.000 -0.096 -1.334 1.873
AD4 C56 C CT 0.000 0.676 -0.457 2.740
AD4 C54 C CH3 0.000 2.095 -0.256 2.200
AD4 H543 H H 0.000 2.059 0.328 1.317
AD4 H542 H H 0.000 2.684 0.241 2.927
AD4 H541 H H 0.000 2.527 -1.198 1.981
AD4 C55 C CH3 0.000 -0.053 0.873 2.951
AD4 H553 H H 0.000 -1.047 0.687 3.268
AD4 H552 H H 0.000 0.452 1.440 3.691
AD4 H551 H H 0.000 -0.070 1.417 2.042
AD4 C57 C CH3 0.000 0.757 -1.197 4.082
AD4 H573 H H 0.000 1.339 -0.632 4.765
AD4 H572 H H 0.000 -0.218 -1.327 4.476
AD4 H571 H H 0.000 1.207 -2.146 3.938
AD4 N1T N NH1 0.000 -1.138 -2.015 0.013
AD4 H1T H H 0.000 -1.379 -2.810 0.587
AD4 C52 C CH2 0.000 -1.620 -1.991 -1.358
AD4 H521 H H 0.000 -1.006 -1.285 -1.921
AD4 H522 H H 0.000 -2.655 -1.644 -1.347
AD4 C51 C CH2 0.000 -1.548 -3.369 -2.016
AD4 H511 H H 0.000 -1.333 -4.101 -1.234
AD4 H512 H H 0.000 -0.726 -3.353 -2.734
AD4 C50 C CH2 0.000 -2.847 -3.752 -2.732
AD4 H501 H H 0.000 -2.618 -3.844 -3.796
AD4 H502 H H 0.000 -3.555 -2.935 -2.583
AD4 C49 C CH2 0.000 -3.460 -5.062 -2.225
AD4 H491 H H 0.000 -2.778 -5.443 -1.462
AD4 H492 H H 0.000 -3.469 -5.745 -3.077
AD4 C48 C CH2 0.000 -4.873 -4.952 -1.640
AD4 H481 H H 0.000 -5.540 -5.529 -2.284
AD4 H482 H H 0.000 -5.159 -3.899 -1.672
AD4 C47 C CH2 0.000 -4.978 -5.467 -0.204
AD4 H471 H H 0.000 -4.006 -5.871 0.088
AD4 H472 H H 0.000 -5.724 -6.264 -0.178
AD4 C46 C CH2 0.000 -5.382 -4.354 0.765
AD4 H461 H H 0.000 -6.354 -4.601 1.199
AD4 H462 H H 0.000 -5.459 -3.416 0.212
AD4 C45 C CH2 0.000 -4.348 -4.207 1.881
AD4 H451 H H 0.000 -3.515 -4.873 1.645
AD4 H452 H H 0.000 -4.820 -4.531 2.810
AD4 C30 C CH2 0.000 -3.828 -2.778 2.043
AD4 H301 H H 0.000 -4.186 -2.204 1.185
AD4 H302 H H 0.000 -2.738 -2.825 2.017
AD4 C29 C CH2 0.000 -4.282 -2.098 3.338
AD4 H291 H H 0.000 -3.391 -1.751 3.867
AD4 H292 H H 0.000 -4.798 -2.843 3.948
AD4 C28 C CH2 0.000 -5.217 -0.913 3.077
AD4 H281 H H 0.000 -5.744 -1.136 2.146
AD4 H282 H H 0.000 -4.576 -0.041 2.931
AD4 C27 C C 0.000 -6.224 -0.624 4.172
AD4 O8 O O -0.500 -6.037 -0.954 5.364
AD4 O7 O O2 -0.500 -7.203 0.024 3.740
AD4 C8 C CH1 0.000 -8.565 -0.071 4.359
AD4 H8 H H 0.000 -8.407 -0.291 5.424
AD4 C9 C CH2 0.000 -9.351 1.253 4.300
AD4 H9C1 H H 0.000 -8.710 1.958 4.834
AD4 H9C2 H H 0.000 -10.244 1.052 4.895
AD4 C10 C CT 0.000 -9.765 1.863 2.931
AD4 C31 C CH3 0.000 -8.569 2.417 2.141
AD4 H313 H H 0.000 -7.886 2.879 2.807
AD4 H312 H H 0.000 -8.082 1.626 1.631
AD4 H311 H H 0.000 -8.910 3.132 1.436
AD4 O9 O O2 -0.500 -10.708 3.014 3.336
AD4 C32 C C 0.000 -10.954 3.413 4.496
AD4 C33 C CH3 0.000 -12.344 3.973 4.536
AD4 H333 H H 0.000 -13.036 3.220 4.263
AD4 H332 H H 0.000 -12.560 4.312 5.516
AD4 H331 H H 0.000 -12.418 4.783 3.858
AD4 O10 O O -0.500 -10.193 3.372 5.488
AD4 C1 C CH1 0.000 -10.648 0.894 2.073
AD4 H1 H H 0.000 -11.452 0.514 2.718
AD4 C5 C C 0.000 -9.955 -0.297 1.451
AD4 C6 C CH1 0.000 -9.260 -1.348 2.254
AD4 H6 H H 0.000 -8.198 -1.318 1.974
AD4 C7 C CT 0.000 -9.327 -1.277 3.776
AD4 O6 O OH1 0.000 -10.695 -1.246 4.202
AD4 HA H H 0.000 -10.731 -1.132 5.161
AD4 O5 O O2 -0.500 -9.723 -2.742 2.063
AD4 C12 C C 0.000 -9.362 -3.503 2.987
AD4 O12 O O -0.500 -9.476 -4.749 2.962
AD4 C11 C CT 0.000 -8.768 -2.675 4.117
AD4 O11 O OH1 0.000 -7.360 -2.737 3.956
AD4 H11 H H 0.000 -7.057 -3.636 4.139
AD4 C34 C CH3 0.000 -9.151 -3.221 5.487
AD4 H343 H H 0.000 -8.826 -2.549 6.238
AD4 H342 H H 0.000 -10.203 -3.331 5.541
AD4 H341 H H 0.000 -8.689 -4.163 5.633
AD4 C4 C C 0.000 -9.948 -0.235 0.108
AD4 C26 C CH3 0.000 -9.319 -1.185 -0.857
AD4 H263 H H 0.000 -10.061 -1.572 -1.504
AD4 H262 H H 0.000 -8.585 -0.675 -1.424
AD4 H261 H H 0.000 -8.866 -1.979 -0.323
AD4 C3 C CH1 0.000 -10.637 0.990 -0.411
AD4 H3 H H 0.000 -11.386 0.723 -1.170
AD4 O3 O O2 -0.500 -9.675 1.997 -0.951
AD4 C21 C C 0.000 -10.044 2.917 -1.715
AD4 C22 C C 0.000 -8.849 3.691 -2.125
AD4 C24 C C1 0.000 -8.625 3.945 -3.427
AD4 H24 H H 0.000 -7.775 4.571 -3.645
AD4 C25 C CH3 0.000 -9.406 3.469 -4.610
AD4 H253 H H 0.000 -8.744 3.045 -5.318
AD4 H252 H H 0.000 -10.106 2.741 -4.296
AD4 H251 H H 0.000 -9.915 4.288 -5.045
AD4 C23 C CH3 0.000 -7.955 4.199 -1.036
AD4 H233 H H 0.000 -7.279 4.909 -1.436
AD4 H232 H H 0.000 -8.542 4.655 -0.282
AD4 H231 H H 0.000 -7.412 3.391 -0.620
AD4 O4 O O -0.500 -11.209 3.164 -2.097
AD4 C2 C CH1 0.000 -11.312 1.577 0.835
AD4 H2 H H 0.000 -11.168 2.666 0.873
AD4 O1 O O2 -0.500 -12.793 1.235 0.881
AD4 C13 C C 0.000 -13.724 1.922 1.358
AD4 O2 O O -0.500 -14.693 1.370 1.924
AD4 C14 C CH2 0.000 -13.592 3.427 1.244
AD4 H141 H H 0.000 -12.785 3.630 0.537
AD4 H142 H H 0.000 -13.315 3.805 2.230
AD4 C15 C CH2 0.000 -14.875 4.120 0.771
AD4 H151 H H 0.000 -15.575 3.324 0.507
AD4 H152 H H 0.000 -14.607 4.680 -0.128
AD4 C16 C CH2 0.000 -15.530 5.065 1.789
AD4 H161 H H 0.000 -15.493 6.059 1.338
AD4 H162 H H 0.000 -14.887 5.042 2.671
AD4 C17 C CH2 0.000 -16.972 4.741 2.198
AD4 H171 H H 0.000 -17.459 4.322 1.315
AD4 H172 H H 0.000 -17.443 5.692 2.456
AD4 C18 C CH2 0.000 -17.111 3.764 3.371
AD4 H181 H H 0.000 -16.095 3.588 3.731
AD4 H182 H H 0.000 -17.509 2.842 2.943
AD4 C19 C CH2 0.000 -17.994 4.211 4.534
AD4 H191 H H 0.000 -18.370 5.208 4.294
AD4 H192 H H 0.000 -17.361 4.267 5.422
AD4 C20 C CH3 0.000 -19.164 3.278 4.802
AD4 H203 H H 0.000 -19.681 3.598 5.670
AD4 H202 H H 0.000 -19.825 3.291 3.974
AD4 H201 H H 0.000 -18.805 2.293 4.950
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
AD4 O1T n/a C53 START
AD4 C53 O1T N1T .
AD4 O2T C53 C56 .
AD4 C56 O2T C57 .
AD4 C54 C56 H541 .
AD4 H543 C54 . .
AD4 H542 C54 . .
AD4 H541 C54 . .
AD4 C55 C56 H551 .
AD4 H553 C55 . .
AD4 H552 C55 . .
AD4 H551 C55 . .
AD4 C57 C56 H571 .
AD4 H573 C57 . .
AD4 H572 C57 . .
AD4 H571 C57 . .
AD4 N1T C53 C52 .
AD4 H1T N1T . .
AD4 C52 N1T C51 .
AD4 H521 C52 . .
AD4 H522 C52 . .
AD4 C51 C52 C50 .
AD4 H511 C51 . .
AD4 H512 C51 . .
AD4 C50 C51 C49 .
AD4 H501 C50 . .
AD4 H502 C50 . .
AD4 C49 C50 C48 .
AD4 H491 C49 . .
AD4 H492 C49 . .
AD4 C48 C49 C47 .
AD4 H481 C48 . .
AD4 H482 C48 . .
AD4 C47 C48 C46 .
AD4 H471 C47 . .
AD4 H472 C47 . .
AD4 C46 C47 C45 .
AD4 H461 C46 . .
AD4 H462 C46 . .
AD4 C45 C46 C30 .
AD4 H451 C45 . .
AD4 H452 C45 . .
AD4 C30 C45 C29 .
AD4 H301 C30 . .
AD4 H302 C30 . .
AD4 C29 C30 C28 .
AD4 H291 C29 . .
AD4 H292 C29 . .
AD4 C28 C29 C27 .
AD4 H281 C28 . .
AD4 H282 C28 . .
AD4 C27 C28 O7 .
AD4 O8 C27 . .
AD4 O7 C27 C8 .
AD4 C8 O7 C9 .
AD4 H8 C8 . .
AD4 C9 C8 C10 .
AD4 H9C1 C9 . .
AD4 H9C2 C9 . .
AD4 C10 C9 C1 .
AD4 C31 C10 H311 .
AD4 H313 C31 . .
AD4 H312 C31 . .
AD4 H311 C31 . .
AD4 O9 C10 C32 .
AD4 C32 O9 O10 .
AD4 C33 C32 H331 .
AD4 H333 C33 . .
AD4 H332 C33 . .
AD4 H331 C33 . .
AD4 O10 C32 . .
AD4 C1 C10 C5 .
AD4 H1 C1 . .
AD4 C5 C1 C4 .
AD4 C6 C5 O5 .
AD4 H6 C6 . .
AD4 C7 C6 O6 .
AD4 O6 C7 HA .
AD4 HA O6 . .
AD4 O5 C6 C12 .
AD4 C12 O5 C11 .
AD4 O12 C12 . .
AD4 C11 C12 C34 .
AD4 O11 C11 H11 .
AD4 H11 O11 . .
AD4 C34 C11 H341 .
AD4 H343 C34 . .
AD4 H342 C34 . .
AD4 H341 C34 . .
AD4 C4 C5 C3 .
AD4 C26 C4 H261 .
AD4 H263 C26 . .
AD4 H262 C26 . .
AD4 H261 C26 . .
AD4 C3 C4 C2 .
AD4 H3 C3 . .
AD4 O3 C3 C21 .
AD4 C21 O3 O4 .
AD4 C22 C21 C23 .
AD4 C24 C22 C25 .
AD4 H24 C24 . .
AD4 C25 C24 H251 .
AD4 H253 C25 . .
AD4 H252 C25 . .
AD4 H251 C25 . .
AD4 C23 C22 H231 .
AD4 H233 C23 . .
AD4 H232 C23 . .
AD4 H231 C23 . .
AD4 O4 C21 . .
AD4 C2 C3 O1 .
AD4 H2 C2 . .
AD4 O1 C2 C13 .
AD4 C13 O1 C14 .
AD4 O2 C13 . .
AD4 C14 C13 C15 .
AD4 H141 C14 . .
AD4 H142 C14 . .
AD4 C15 C14 C16 .
AD4 H151 C15 . .
AD4 H152 C15 . .
AD4 C16 C15 C17 .
AD4 H161 C16 . .
AD4 H162 C16 . .
AD4 C17 C16 C18 .
AD4 H171 C17 . .
AD4 H172 C17 . .
AD4 C18 C17 C19 .
AD4 H181 C18 . .
AD4 H182 C18 . .
AD4 C19 C18 C20 .
AD4 H191 C19 . .
AD4 H192 C19 . .
AD4 C20 C19 H201 .
AD4 H203 C20 . .
AD4 H202 C20 . .
AD4 H201 C20 . END
AD4 C11 C7 . ADD
AD4 C7 C8 . ADD
AD4 C1 C2 . 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
AD4 C34 C11 single 1.524 0.020
AD4 H341 C34 single 1.059 0.020
AD4 H342 C34 single 1.059 0.020
AD4 H343 C34 single 1.059 0.020
AD4 C11 C7 single 1.524 0.020
AD4 C11 C12 single 1.507 0.020
AD4 O11 C11 single 1.432 0.020
AD4 C7 C8 single 1.524 0.020
AD4 C7 C6 single 1.524 0.020
AD4 O6 C7 single 1.432 0.020
AD4 C9 C8 single 1.524 0.020
AD4 C8 O7 single 1.426 0.020
AD4 H8 C8 single 1.099 0.020
AD4 C10 C9 single 1.524 0.020
AD4 H9C1 C9 single 1.092 0.020
AD4 H9C2 C9 single 1.092 0.020
AD4 C1 C10 single 1.524 0.020
AD4 C31 C10 single 1.524 0.020
AD4 O9 C10 single 1.426 0.020
AD4 C1 C2 single 1.524 0.020
AD4 C5 C1 single 1.500 0.020
AD4 H1 C1 single 1.099 0.020
AD4 O1 C2 single 1.426 0.020
AD4 C2 C3 single 1.524 0.020
AD4 H2 C2 single 1.099 0.020
AD4 C13 O1 deloc 1.454 0.020
AD4 O2 C13 deloc 1.220 0.020
AD4 C14 C13 single 1.510 0.020
AD4 C15 C14 single 1.524 0.020
AD4 H141 C14 single 1.092 0.020
AD4 H142 C14 single 1.092 0.020
AD4 C16 C15 single 1.524 0.020
AD4 H151 C15 single 1.092 0.020
AD4 H152 C15 single 1.092 0.020
AD4 C17 C16 single 1.524 0.020
AD4 H161 C16 single 1.092 0.020
AD4 H162 C16 single 1.092 0.020
AD4 C18 C17 single 1.524 0.020
AD4 H171 C17 single 1.092 0.020
AD4 H172 C17 single 1.092 0.020
AD4 C19 C18 single 1.524 0.020
AD4 H181 C18 single 1.092 0.020
AD4 H182 C18 single 1.092 0.020
AD4 C20 C19 single 1.513 0.020
AD4 H191 C19 single 1.092 0.020
AD4 H192 C19 single 1.092 0.020
AD4 H201 C20 single 1.059 0.020
AD4 H202 C20 single 1.059 0.020
AD4 H203 C20 single 1.059 0.020
AD4 O3 C3 single 1.426 0.020
AD4 C3 C4 single 1.500 0.020
AD4 H3 C3 single 1.099 0.020
AD4 C21 O3 deloc 1.454 0.020
AD4 O4 C21 deloc 1.220 0.020
AD4 C22 C21 single 1.460 0.020
AD4 C23 C22 single 1.500 0.020
AD4 C24 C22 double 1.340 0.020
AD4 H231 C23 single 1.059 0.020
AD4 H232 C23 single 1.059 0.020
AD4 H233 C23 single 1.059 0.020
AD4 C25 C24 single 1.510 0.020
AD4 H24 C24 single 1.077 0.020
AD4 H251 C25 single 1.059 0.020
AD4 H252 C25 single 1.059 0.020
AD4 H253 C25 single 1.059 0.020
AD4 C26 C4 single 1.500 0.020
AD4 C4 C5 double 1.330 0.020
AD4 H261 C26 single 1.059 0.020
AD4 H262 C26 single 1.059 0.020
AD4 H263 C26 single 1.059 0.020
AD4 C6 C5 single 1.500 0.020
AD4 O5 C6 single 1.426 0.020
AD4 H6 C6 single 1.099 0.020
AD4 C12 O5 deloc 1.454 0.020
AD4 O12 C12 deloc 1.220 0.020
AD4 H311 C31 single 1.059 0.020
AD4 H312 C31 single 1.059 0.020
AD4 H313 C31 single 1.059 0.020
AD4 C32 O9 deloc 1.454 0.020
AD4 O10 C32 deloc 1.220 0.020
AD4 C33 C32 single 1.500 0.020
AD4 H331 C33 single 1.059 0.020
AD4 H332 C33 single 1.059 0.020
AD4 H333 C33 single 1.059 0.020
AD4 O7 C27 deloc 1.454 0.020
AD4 O8 C27 deloc 1.220 0.020
AD4 C27 C28 single 1.510 0.020
AD4 C28 C29 single 1.524 0.020
AD4 H281 C28 single 1.092 0.020
AD4 H282 C28 single 1.092 0.020
AD4 C29 C30 single 1.524 0.020
AD4 H291 C29 single 1.092 0.020
AD4 H292 C29 single 1.092 0.020
AD4 C30 C45 single 1.524 0.020
AD4 H301 C30 single 1.092 0.020
AD4 H302 C30 single 1.092 0.020
AD4 HA O6 single 0.967 0.020
AD4 H11 O11 single 0.967 0.020
AD4 C57 C56 single 1.524 0.020
AD4 H571 C57 single 1.059 0.020
AD4 H572 C57 single 1.059 0.020
AD4 H573 C57 single 1.059 0.020
AD4 C55 C56 single 1.524 0.020
AD4 C54 C56 single 1.524 0.020
AD4 C56 O2T single 1.426 0.020
AD4 H551 C55 single 1.059 0.020
AD4 H552 C55 single 1.059 0.020
AD4 H553 C55 single 1.059 0.020
AD4 H541 C54 single 1.059 0.020
AD4 H542 C54 single 1.059 0.020
AD4 H543 C54 single 1.059 0.020
AD4 O2T C53 single 1.454 0.020
AD4 C53 O1T double 1.220 0.020
AD4 N1T C53 single 1.330 0.020
AD4 C52 N1T single 1.450 0.020
AD4 H1T N1T single 1.010 0.020
AD4 C51 C52 single 1.524 0.020
AD4 H521 C52 single 1.092 0.020
AD4 H522 C52 single 1.092 0.020
AD4 C50 C51 single 1.524 0.020
AD4 H511 C51 single 1.092 0.020
AD4 H512 C51 single 1.092 0.020
AD4 C49 C50 single 1.524 0.020
AD4 H501 C50 single 1.092 0.020
AD4 H502 C50 single 1.092 0.020
AD4 C48 C49 single 1.524 0.020
AD4 H491 C49 single 1.092 0.020
AD4 H492 C49 single 1.092 0.020
AD4 C47 C48 single 1.524 0.020
AD4 H481 C48 single 1.092 0.020
AD4 H482 C48 single 1.092 0.020
AD4 C46 C47 single 1.524 0.020
AD4 H471 C47 single 1.092 0.020
AD4 H472 C47 single 1.092 0.020
AD4 C45 C46 single 1.524 0.020
AD4 H461 C46 single 1.092 0.020
AD4 H462 C46 single 1.092 0.020
AD4 H451 C45 single 1.092 0.020
AD4 H452 C45 single 1.092 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
AD4 O1T C53 O2T 119.000 3.000
AD4 O1T C53 N1T 123.000 3.000
AD4 O2T C53 N1T 118.000 3.000
AD4 C53 O2T C56 120.000 3.000
AD4 O2T C56 C54 109.470 3.000
AD4 O2T C56 C55 109.470 3.000
AD4 O2T C56 C57 109.470 3.000
AD4 C54 C56 C55 111.000 3.000
AD4 C54 C56 C57 111.000 3.000
AD4 C55 C56 C57 111.000 3.000
AD4 C56 C54 H543 109.470 3.000
AD4 C56 C54 H542 109.470 3.000
AD4 C56 C54 H541 109.470 3.000
AD4 H543 C54 H542 109.470 3.000
AD4 H543 C54 H541 109.470 3.000
AD4 H542 C54 H541 109.470 3.000
AD4 C56 C55 H553 109.470 3.000
AD4 C56 C55 H552 109.470 3.000
AD4 C56 C55 H551 109.470 3.000
AD4 H553 C55 H552 109.470 3.000
AD4 H553 C55 H551 109.470 3.000
AD4 H552 C55 H551 109.470 3.000
AD4 C56 C57 H573 109.470 3.000
AD4 C56 C57 H572 109.470 3.000
AD4 C56 C57 H571 109.470 3.000
AD4 H573 C57 H572 109.470 3.000
AD4 H573 C57 H571 109.470 3.000
AD4 H572 C57 H571 109.470 3.000
AD4 C53 N1T H1T 120.000 3.000
AD4 C53 N1T C52 121.500 3.000
AD4 H1T N1T C52 118.500 3.000
AD4 N1T C52 H521 109.470 3.000
AD4 N1T C52 H522 109.470 3.000
AD4 N1T C52 C51 112.000 3.000
AD4 H521 C52 H522 107.900 3.000
AD4 H521 C52 C51 109.470 3.000
AD4 H522 C52 C51 109.470 3.000
AD4 C52 C51 H511 109.470 3.000
AD4 C52 C51 H512 109.470 3.000
AD4 C52 C51 C50 111.000 3.000
AD4 H511 C51 H512 107.900 3.000
AD4 H511 C51 C50 109.470 3.000
AD4 H512 C51 C50 109.470 3.000
AD4 C51 C50 H501 109.470 3.000
AD4 C51 C50 H502 109.470 3.000
AD4 C51 C50 C49 111.000 3.000
AD4 H501 C50 H502 107.900 3.000
AD4 H501 C50 C49 109.470 3.000
AD4 H502 C50 C49 109.470 3.000
AD4 C50 C49 H491 109.470 3.000
AD4 C50 C49 H492 109.470 3.000
AD4 C50 C49 C48 111.000 3.000
AD4 H491 C49 H492 107.900 3.000
AD4 H491 C49 C48 109.470 3.000
AD4 H492 C49 C48 109.470 3.000
AD4 C49 C48 H481 109.470 3.000
AD4 C49 C48 H482 109.470 3.000
AD4 C49 C48 C47 111.000 3.000
AD4 H481 C48 H482 107.900 3.000
AD4 H481 C48 C47 109.470 3.000
AD4 H482 C48 C47 109.470 3.000
AD4 C48 C47 H471 109.470 3.000
AD4 C48 C47 H472 109.470 3.000
AD4 C48 C47 C46 111.000 3.000
AD4 H471 C47 H472 107.900 3.000
AD4 H471 C47 C46 109.470 3.000
AD4 H472 C47 C46 109.470 3.000
AD4 C47 C46 H461 109.470 3.000
AD4 C47 C46 H462 109.470 3.000
AD4 C47 C46 C45 111.000 3.000
AD4 H461 C46 H462 107.900 3.000
AD4 H461 C46 C45 109.470 3.000
AD4 H462 C46 C45 109.470 3.000
AD4 C46 C45 H451 109.470 3.000
AD4 C46 C45 H452 109.470 3.000
AD4 C46 C45 C30 111.000 3.000
AD4 H451 C45 H452 107.900 3.000
AD4 H451 C45 C30 109.470 3.000
AD4 H452 C45 C30 109.470 3.000
AD4 C45 C30 H301 109.470 3.000
AD4 C45 C30 H302 109.470 3.000
AD4 C45 C30 C29 111.000 3.000
AD4 H301 C30 H302 107.900 3.000
AD4 H301 C30 C29 109.470 3.000
AD4 H302 C30 C29 109.470 3.000
AD4 C30 C29 H291 109.470 3.000
AD4 C30 C29 H292 109.470 3.000
AD4 C30 C29 C28 111.000 3.000
AD4 H291 C29 H292 107.900 3.000
AD4 H291 C29 C28 109.470 3.000
AD4 H292 C29 C28 109.470 3.000
AD4 C29 C28 H281 109.470 3.000
AD4 C29 C28 H282 109.470 3.000
AD4 C29 C28 C27 109.470 3.000
AD4 H281 C28 H282 107.900 3.000
AD4 H281 C28 C27 109.470 3.000
AD4 H282 C28 C27 109.470 3.000
AD4 C28 C27 O8 120.500 3.000
AD4 C28 C27 O7 120.000 3.000
AD4 O8 C27 O7 119.000 3.000
AD4 C27 O7 C8 111.800 3.000
AD4 O7 C8 H8 109.470 3.000
AD4 O7 C8 C9 109.470 3.000
AD4 O7 C8 C7 109.470 3.000
AD4 H8 C8 C9 108.340 3.000
AD4 H8 C8 C7 108.340 3.000
AD4 C9 C8 C7 111.000 3.000
AD4 C8 C9 H9C1 109.470 3.000
AD4 C8 C9 H9C2 109.470 3.000
AD4 C8 C9 C10 111.000 3.000
AD4 H9C1 C9 H9C2 107.900 3.000
AD4 H9C1 C9 C10 109.470 3.000
AD4 H9C2 C9 C10 109.470 3.000
AD4 C9 C10 C31 111.000 3.000
AD4 C9 C10 O9 109.470 3.000
AD4 C9 C10 C1 111.000 3.000
AD4 C31 C10 O9 109.470 3.000
AD4 C31 C10 C1 111.000 3.000
AD4 O9 C10 C1 109.470 3.000
AD4 C10 C31 H313 109.470 3.000
AD4 C10 C31 H312 109.470 3.000
AD4 C10 C31 H311 109.470 3.000
AD4 H313 C31 H312 109.470 3.000
AD4 H313 C31 H311 109.470 3.000
AD4 H312 C31 H311 109.470 3.000
AD4 C10 O9 C32 120.000 3.000
AD4 O9 C32 C33 120.000 3.000
AD4 O9 C32 O10 119.000 3.000
AD4 C33 C32 O10 123.000 3.000
AD4 C32 C33 H333 109.470 3.000
AD4 C32 C33 H332 109.470 3.000
AD4 C32 C33 H331 109.470 3.000
AD4 H333 C33 H332 109.470 3.000
AD4 H333 C33 H331 109.470 3.000
AD4 H332 C33 H331 109.470 3.000
AD4 C10 C1 H1 108.340 3.000
AD4 C10 C1 C5 109.470 3.000
AD4 C10 C1 C2 111.000 3.000
AD4 H1 C1 C5 108.810 3.000
AD4 H1 C1 C2 108.340 3.000
AD4 C5 C1 C2 109.470 3.000
AD4 C1 C5 C6 120.000 3.000
AD4 C1 C5 C4 120.000 3.000
AD4 C6 C5 C4 120.000 3.000
AD4 C5 C6 H6 108.810 3.000
AD4 C5 C6 C7 109.470 3.000
AD4 C5 C6 O5 109.470 3.000
AD4 H6 C6 C7 108.340 3.000
AD4 H6 C6 O5 109.470 3.000
AD4 C7 C6 O5 109.470 3.000
AD4 C6 C7 O6 109.470 3.000
AD4 C6 C7 C11 111.000 3.000
AD4 C6 C7 C8 111.000 3.000
AD4 C11 C7 C8 111.000 3.000
AD4 O6 C7 C11 109.470 3.000
AD4 O6 C7 C8 109.470 3.000
AD4 C7 O6 HA 109.470 3.000
AD4 C6 O5 C12 111.800 3.000
AD4 O5 C12 O12 119.000 3.000
AD4 O5 C12 C11 120.000 3.000
AD4 O12 C12 C11 120.500 3.000
AD4 C12 C11 O11 109.470 3.000
AD4 C12 C11 C34 109.470 3.000
AD4 C12 C11 C7 111.000 3.000
AD4 O11 C11 C34 109.470 3.000
AD4 O11 C11 C7 109.470 3.000
AD4 C34 C11 C7 111.000 3.000
AD4 C11 O11 H11 109.470 3.000
AD4 C11 C34 H343 109.470 3.000
AD4 C11 C34 H342 109.470 3.000
AD4 C11 C34 H341 109.470 3.000
AD4 H343 C34 H342 109.470 3.000
AD4 H343 C34 H341 109.470 3.000
AD4 H342 C34 H341 109.470 3.000
AD4 C5 C4 C26 120.000 3.000
AD4 C5 C4 C3 120.000 3.000
AD4 C26 C4 C3 120.000 3.000
AD4 C4 C26 H263 109.470 3.000
AD4 C4 C26 H262 109.470 3.000
AD4 C4 C26 H261 109.470 3.000
AD4 H263 C26 H262 109.470 3.000
AD4 H263 C26 H261 109.470 3.000
AD4 H262 C26 H261 109.470 3.000
AD4 C4 C3 H3 108.810 3.000
AD4 C4 C3 O3 109.470 3.000
AD4 C4 C3 C2 109.470 3.000
AD4 H3 C3 O3 109.470 3.000
AD4 H3 C3 C2 108.340 3.000
AD4 O3 C3 C2 109.470 3.000
AD4 C3 O3 C21 111.800 3.000
AD4 O3 C21 C22 120.000 3.000
AD4 O3 C21 O4 119.000 3.000
AD4 C22 C21 O4 120.500 3.000
AD4 C21 C22 C24 120.000 3.000
AD4 C21 C22 C23 120.000 3.000
AD4 C24 C22 C23 120.000 3.000
AD4 C22 C24 H24 120.000 3.000
AD4 C22 C24 C25 120.500 3.000
AD4 H24 C24 C25 120.000 3.000
AD4 C24 C25 H253 109.470 3.000
AD4 C24 C25 H252 109.470 3.000
AD4 C24 C25 H251 109.470 3.000
AD4 H253 C25 H252 109.470 3.000
AD4 H253 C25 H251 109.470 3.000
AD4 H252 C25 H251 109.470 3.000
AD4 C22 C23 H233 109.470 3.000
AD4 C22 C23 H232 109.470 3.000
AD4 C22 C23 H231 109.470 3.000
AD4 H233 C23 H232 109.470 3.000
AD4 H233 C23 H231 109.470 3.000
AD4 H232 C23 H231 109.470 3.000
AD4 C3 C2 H2 108.340 3.000
AD4 C3 C2 O1 109.470 3.000
AD4 C3 C2 C1 111.000 3.000
AD4 H2 C2 O1 109.470 3.000
AD4 H2 C2 C1 108.340 3.000
AD4 O1 C2 C1 109.470 3.000
AD4 C2 O1 C13 111.800 3.000
AD4 O1 C13 O2 119.000 3.000
AD4 O1 C13 C14 120.000 3.000
AD4 O2 C13 C14 120.500 3.000
AD4 C13 C14 H141 109.470 3.000
AD4 C13 C14 H142 109.470 3.000
AD4 C13 C14 C15 109.470 3.000
AD4 H141 C14 H142 107.900 3.000
AD4 H141 C14 C15 109.470 3.000
AD4 H142 C14 C15 109.470 3.000
AD4 C14 C15 H151 109.470 3.000
AD4 C14 C15 H152 109.470 3.000
AD4 C14 C15 C16 111.000 3.000
AD4 H151 C15 H152 107.900 3.000
AD4 H151 C15 C16 109.470 3.000
AD4 H152 C15 C16 109.470 3.000
AD4 C15 C16 H161 109.470 3.000
AD4 C15 C16 H162 109.470 3.000
AD4 C15 C16 C17 111.000 3.000
AD4 H161 C16 H162 107.900 3.000
AD4 H161 C16 C17 109.470 3.000
AD4 H162 C16 C17 109.470 3.000
AD4 C16 C17 H171 109.470 3.000
AD4 C16 C17 H172 109.470 3.000
AD4 C16 C17 C18 111.000 3.000
AD4 H171 C17 H172 107.900 3.000
AD4 H171 C17 C18 109.470 3.000
AD4 H172 C17 C18 109.470 3.000
AD4 C17 C18 H181 109.470 3.000
AD4 C17 C18 H182 109.470 3.000
AD4 C17 C18 C19 111.000 3.000
AD4 H181 C18 H182 107.900 3.000
AD4 H181 C18 C19 109.470 3.000
AD4 H182 C18 C19 109.470 3.000
AD4 C18 C19 H191 109.470 3.000
AD4 C18 C19 H192 109.470 3.000
AD4 C18 C19 C20 111.000 3.000
AD4 H191 C19 H192 107.900 3.000
AD4 H191 C19 C20 109.470 3.000
AD4 H192 C19 C20 109.470 3.000
AD4 C19 C20 H203 109.470 3.000
AD4 C19 C20 H202 109.470 3.000
AD4 C19 C20 H201 109.470 3.000
AD4 H203 C20 H202 109.470 3.000
AD4 H203 C20 H201 109.470 3.000
AD4 H202 C20 H201 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
AD4 var_1 O1T C53 O2T C56 0.978 20.000 1
AD4 var_2 C53 O2T C56 C57 -179.395 20.000 1
AD4 var_3 O2T C56 C54 H541 -50.131 20.000 1
AD4 var_4 O2T C56 C55 H551 -68.100 20.000 1
AD4 var_5 O2T C56 C57 H571 58.017 20.000 1
AD4 CONST_1 O1T C53 N1T C52 0.000 0.000 0
AD4 var_6 C53 N1T C52 C51 140.401 20.000 3
AD4 var_7 N1T C52 C51 C50 132.096 20.000 3
AD4 var_8 C52 C51 C50 C49 -122.549 20.000 3
AD4 var_9 C51 C50 C49 C48 119.933 20.000 3
AD4 var_10 C50 C49 C48 C47 -123.316 20.000 3
AD4 var_11 C49 C48 C47 C46 117.306 20.000 3
AD4 var_12 C48 C47 C46 C45 -123.188 20.000 3
AD4 var_13 C47 C46 C45 C30 126.984 20.000 3
AD4 var_14 C46 C45 C30 C29 110.893 20.000 3
AD4 var_15 C45 C30 C29 C28 -114.007 20.000 3
AD4 var_16 C30 C29 C28 C27 150.847 20.000 3
AD4 var_17 C29 C28 C27 O7 -158.068 20.000 3
AD4 var_18 C28 C27 O7 C8 151.891 20.000 1
AD4 var_19 C27 O7 C8 C9 146.347 20.000 1
AD4 var_20 O7 C8 C9 C10 64.188 20.000 3
AD4 var_21 C8 C9 C10 C1 57.990 20.000 1
AD4 var_22 C9 C10 C31 H311 -158.036 20.000 1
AD4 var_23 C9 C10 O9 C32 6.132 20.000 1
AD4 var_24 C10 O9 C32 O10 29.648 20.000 1
AD4 var_25 O9 C32 C33 H331 -60.074 20.000 1
AD4 var_26 C9 C10 C1 C5 -72.569 20.000 1
AD4 var_27 C10 C1 C2 C3 120.000 20.000 3
AD4 var_28 C10 C1 C5 C4 -120.000 20.000 3
AD4 var_29 C1 C5 C6 O5 122.922 20.000 3
AD4 var_30 C5 C6 C7 O6 60.000 20.000 1
AD4 var_31 C6 C7 C8 O7 -47.533 20.000 1
AD4 var_32 C6 C7 O6 HA -175.641 20.000 1
AD4 var_33 C5 C6 O5 C12 -150.000 20.000 1
AD4 var_34 C6 O5 C12 C11 0.000 20.000 1
AD4 var_35 O5 C12 C11 C34 150.000 20.000 1
AD4 var_36 C12 C11 C7 C6 -30.000 20.000 1
AD4 var_37 C12 C11 O11 H11 -68.235 20.000 1
AD4 var_38 C12 C11 C34 H341 67.381 20.000 1
AD4 var_39 C1 C5 C4 C3 0.000 20.000 1
AD4 var_40 C5 C4 C26 H261 1.315 20.000 1
AD4 var_41 C5 C4 C3 C2 0.000 20.000 3
AD4 var_42 C4 C3 O3 C21 162.012 20.000 1
AD4 var_43 C3 O3 C21 O4 2.468 20.000 1
AD4 var_44 O3 C21 C22 C23 -52.390 20.000 1
AD4 CONST_2 C21 C22 C24 C25 -4.080 0.000 0
AD4 var_45 C22 C24 C25 H251 110.481 20.000 1
AD4 var_46 C21 C22 C23 H231 72.916 20.000 1
AD4 var_47 C4 C3 C2 O1 -90.000 20.000 3
AD4 var_48 C3 C2 O1 C13 -147.768 20.000 1
AD4 var_49 C2 O1 C13 C14 33.546 20.000 1
AD4 var_50 O1 C13 C14 C15 134.474 20.000 3
AD4 var_51 C13 C14 C15 C16 115.175 20.000 3
AD4 var_52 C14 C15 C16 C17 -121.037 20.000 3
AD4 var_53 C15 C16 C17 C18 87.484 20.000 3
AD4 var_54 C16 C17 C18 C19 127.699 20.000 3
AD4 var_55 C17 C18 C19 C20 120.534 20.000 3
AD4 var_56 C18 C19 C20 H201 54.987 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
AD4 chir_01 C11 C34 C7 C12 positiv
AD4 chir_02 C7 C11 C8 C6 negativ
AD4 chir_03 C8 C7 C9 O7 positiv
AD4 chir_04 C10 C9 C1 C31 positiv
AD4 chir_05 C1 C10 C2 C5 negativ
AD4 chir_06 C2 C1 O1 C3 positiv
AD4 chir_07 C3 C2 O3 C4 negativ
AD4 chir_08 C6 C7 C5 O5 positiv
AD4 chir_09 C56 C57 C55 C54 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
AD4 plan-1 C13 0.020
AD4 plan-1 O1 0.020
AD4 plan-1 O2 0.020
AD4 plan-1 C14 0.020
AD4 plan-2 C21 0.020
AD4 plan-2 O3 0.020
AD4 plan-2 O4 0.020
AD4 plan-2 C22 0.020
AD4 plan-3 C22 0.020
AD4 plan-3 C21 0.020
AD4 plan-3 C23 0.020
AD4 plan-3 C24 0.020
AD4 plan-3 C25 0.020
AD4 plan-3 H24 0.020
AD4 plan-4 C4 0.020
AD4 plan-4 C3 0.020
AD4 plan-4 C26 0.020
AD4 plan-4 C5 0.020
AD4 plan-5 C5 0.020
AD4 plan-5 C1 0.020
AD4 plan-5 C4 0.020
AD4 plan-5 C6 0.020
AD4 plan-6 C12 0.020
AD4 plan-6 C11 0.020
AD4 plan-6 O5 0.020
AD4 plan-6 O12 0.020
AD4 plan-7 C32 0.020
AD4 plan-7 O9 0.020
AD4 plan-7 O10 0.020
AD4 plan-7 C33 0.020
AD4 plan-8 C27 0.020
AD4 plan-8 O7 0.020
AD4 plan-8 O8 0.020
AD4 plan-8 C28 0.020
AD4 plan-9 C53 0.020
AD4 plan-9 O2T 0.020
AD4 plan-9 O1T 0.020
AD4 plan-9 N1T 0.020
AD4 plan-9 H1T 0.020
AD4 plan-10 N1T 0.020
AD4 plan-10 C53 0.020
AD4 plan-10 C52 0.020
AD4 plan-10 H1T 0.020
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