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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
AAY AAY '"8-[2-((2S)-4-HYDROXY-1-{[5-(HYDROXY' non-polymer 93 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAY
#
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
AAY O13 O O 0.000 0.000 0.000 0.000
AAY C12 C C 0.000 -0.783 0.927 -0.014
AAY N1 N N 0.000 -1.863 0.831 -0.784
AAY C66 C CH2 0.000 -2.063 -0.411 -1.535
AAY H661 H H 0.000 -1.092 -0.840 -1.792
AAY H662 H H 0.000 -2.618 -0.197 -2.451
AAY C69 C CR6 0.000 -2.838 -1.389 -0.692
AAY C70 C CR16 0.000 -2.431 -1.647 0.581
AAY H70 H H 0.000 -1.553 -1.155 0.981
AAY C72 C CR66 0.000 -3.155 -2.554 1.373
AAY C78 C CR16 0.000 -2.765 -2.841 2.693
AAY H78 H H 0.000 -1.896 -2.357 3.121
AAY C76 C CR16 0.000 -3.485 -3.730 3.431
AAY H76 H H 0.000 -3.182 -3.949 4.447
AAY C75 C CR6 0.000 -4.609 -4.364 2.895
AAY O80 O O2 0.000 -5.308 -5.246 3.657
AAY C81 C CH3 0.000 -4.654 -5.304 4.926
AAY H813 H H 0.000 -3.655 -5.630 4.795
AAY H812 H H 0.000 -4.655 -4.342 5.369
AAY H811 H H 0.000 -5.166 -5.983 5.557
AAY C74 C CR6 0.000 -5.016 -4.109 1.616
AAY C85 C CH2 0.000 -6.230 -4.802 1.054
AAY H851 H H 0.000 -6.710 -4.154 0.318
AAY H852 H H 0.000 -6.932 -5.016 1.862
AAY O88 O OH1 0.000 -5.833 -6.024 0.428
AAY H88 H H 0.000 -6.613 -6.468 0.068
AAY C73 C CR66 0.000 -4.295 -3.197 0.828
AAY C90 C CR16 0.000 -4.681 -2.909 -0.493
AAY H90 H H 0.000 -5.550 -3.392 -0.924
AAY C92 C CR16 0.000 -3.958 -2.021 -1.228
AAY H92 H H 0.000 -4.259 -1.801 -2.245
AAY C9 C CH2 0.000 -0.482 2.122 0.844
AAY H91 H H 0.000 0.581 2.361 0.769
AAY H92A H H 0.000 -0.730 1.891 1.882
AAY C7 C CH1 0.000 -1.309 3.321 0.376
AAY H7 H H 0.000 -0.930 3.677 -0.592
AAY O14 O OH1 0.000 -1.227 4.372 1.341
AAY H14 H H 0.000 -0.306 4.652 1.434
AAY C4 C CH2 0.000 -2.769 2.873 0.225
AAY H41 H H 0.000 -3.402 3.739 0.018
AAY H42 H H 0.000 -3.105 2.389 1.144
AAY C2 C CH1 0.000 -2.860 1.884 -0.937
AAY H2 H H 0.000 -2.683 2.416 -1.882
AAY C16 C CH2 0.000 -4.255 1.259 -0.962
AAY H161 H H 0.000 -4.468 0.806 0.008
AAY H162 H H 0.000 -4.296 0.491 -1.737
AAY C19 C CH2 0.000 -5.294 2.342 -1.261
AAY H191 H H 0.000 -5.141 2.723 -2.273
AAY H192 H H 0.000 -5.182 3.160 -0.545
AAY C22 C CH1 0.000 -6.699 1.749 -1.144
AAY H22 H H 0.000 -6.944 1.199 -2.063
AAY C40 C CH1 0.000 -6.756 0.799 0.054
AAY H40 H H 0.000 -6.161 -0.097 -0.171
AAY C42 C CH3 0.000 -6.159 1.501 1.275
AAY H423 H H 0.000 -5.165 1.797 1.063
AAY H422 H H 0.000 -6.739 2.356 1.511
AAY H421 H H 0.000 -6.159 0.837 2.101
AAY C38 C C1 0.000 -8.162 0.385 0.368
AAY H38 H H 0.000 -8.306 -0.502 0.961
AAY C36 C C1 0.000 -9.236 1.040 -0.037
AAY H36 H H 0.000 -10.218 0.691 0.237
AAY C35 C C 0.000 -9.084 2.255 -0.870
AAY C33 C C1 0.000 -10.132 2.735 -1.514
AAY H33 H H 0.000 -11.092 2.263 -1.393
AAY C31 C CH1 0.000 -10.001 3.934 -2.418
AAY H31 H H 0.000 -10.114 4.857 -1.832
AAY C46 C CH3 0.000 -11.071 3.881 -3.511
AAY H463 H H 0.000 -12.032 3.912 -3.067
AAY H462 H H 0.000 -10.956 4.710 -4.160
AAY H461 H H 0.000 -10.968 2.983 -4.064
AAY C28 C CH2 0.000 -8.605 3.888 -3.053
AAY H282 H H 0.000 -8.480 4.727 -3.741
AAY H281 H H 0.000 -8.474 2.950 -3.597
AAY C24 C CH1 0.000 -7.717 2.869 -0.930
AAY H24 H H 0.000 -7.516 3.302 0.060
AAY C26 C CH1 0.000 -7.565 3.981 -1.938
AAY H26 H H 0.000 -7.708 4.938 -1.416
AAY O50 O O2 -0.500 -6.199 3.986 -2.555
AAY C51 C C 0.000 -5.660 5.018 -3.011
AAY O52 O O -0.500 -6.220 6.128 -2.873
AAY C53 C CH1 0.000 -4.336 4.926 -3.724
AAY H53 H H 0.000 -3.651 4.293 -3.143
AAY C62 C CH3 0.000 -4.545 4.314 -5.110
AAY H623 H H 0.000 -5.222 4.913 -5.664
AAY H622 H H 0.000 -3.618 4.268 -5.621
AAY H621 H H 0.000 -4.941 3.337 -5.010
AAY C55 C CH2 0.000 -3.736 6.326 -3.869
AAY H551 H H 0.000 -3.670 6.797 -2.886
AAY H552 H H 0.000 -4.373 6.929 -4.518
AAY C58 C CH3 0.000 -2.337 6.220 -4.480
AAY H583 H H 0.000 -1.716 5.635 -3.851
AAY H582 H H 0.000 -2.399 5.763 -5.435
AAY H581 H H 0.000 -1.918 7.189 -4.582
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
AAY O13 n/a C12 START
AAY C12 O13 C9 .
AAY N1 C12 C66 .
AAY C66 N1 C69 .
AAY H661 C66 . .
AAY H662 C66 . .
AAY C69 C66 C70 .
AAY C70 C69 C72 .
AAY H70 C70 . .
AAY C72 C70 C73 .
AAY C78 C72 C76 .
AAY H78 C78 . .
AAY C76 C78 C75 .
AAY H76 C76 . .
AAY C75 C76 C74 .
AAY O80 C75 C81 .
AAY C81 O80 H811 .
AAY H813 C81 . .
AAY H812 C81 . .
AAY H811 C81 . .
AAY C74 C75 C85 .
AAY C85 C74 O88 .
AAY H851 C85 . .
AAY H852 C85 . .
AAY O88 C85 H88 .
AAY H88 O88 . .
AAY C73 C72 C90 .
AAY C90 C73 C92 .
AAY H90 C90 . .
AAY C92 C90 H92 .
AAY H92 C92 . .
AAY C9 C12 C7 .
AAY H91 C9 . .
AAY H92A C9 . .
AAY C7 C9 C4 .
AAY H7 C7 . .
AAY O14 C7 H14 .
AAY H14 O14 . .
AAY C4 C7 C2 .
AAY H41 C4 . .
AAY H42 C4 . .
AAY C2 C4 C16 .
AAY H2 C2 . .
AAY C16 C2 C19 .
AAY H161 C16 . .
AAY H162 C16 . .
AAY C19 C16 C22 .
AAY H191 C19 . .
AAY H192 C19 . .
AAY C22 C19 C24 .
AAY H22 C22 . .
AAY C40 C22 C38 .
AAY H40 C40 . .
AAY C42 C40 H421 .
AAY H423 C42 . .
AAY H422 C42 . .
AAY H421 C42 . .
AAY C38 C40 C36 .
AAY H38 C38 . .
AAY C36 C38 C35 .
AAY H36 C36 . .
AAY C35 C36 C33 .
AAY C33 C35 C31 .
AAY H33 C33 . .
AAY C31 C33 C28 .
AAY H31 C31 . .
AAY C46 C31 H461 .
AAY H463 C46 . .
AAY H462 C46 . .
AAY H461 C46 . .
AAY C28 C31 H281 .
AAY H282 C28 . .
AAY H281 C28 . .
AAY C24 C22 C26 .
AAY H24 C24 . .
AAY C26 C24 O50 .
AAY H26 C26 . .
AAY O50 C26 C51 .
AAY C51 O50 C53 .
AAY O52 C51 . .
AAY C53 C51 C55 .
AAY H53 C53 . .
AAY C62 C53 H621 .
AAY H623 C62 . .
AAY H622 C62 . .
AAY H621 C62 . .
AAY C55 C53 C58 .
AAY H551 C55 . .
AAY H552 C55 . .
AAY C58 C55 H581 .
AAY H583 C58 . .
AAY H582 C58 . .
AAY H581 C58 . END
AAY C26 C28 . ADD
AAY C35 C24 . ADD
AAY C2 N1 . ADD
AAY C69 C92 . ADD
AAY C73 C74 . 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
AAY O52 C51 deloc 1.220 0.020
AAY C53 C51 single 1.500 0.020
AAY C51 O50 deloc 1.454 0.020
AAY C62 C53 single 1.524 0.020
AAY C55 C53 single 1.524 0.020
AAY H53 C53 single 1.099 0.020
AAY H621 C62 single 1.059 0.020
AAY H622 C62 single 1.059 0.020
AAY H623 C62 single 1.059 0.020
AAY C58 C55 single 1.513 0.020
AAY H551 C55 single 1.092 0.020
AAY H552 C55 single 1.092 0.020
AAY H581 C58 single 1.059 0.020
AAY H582 C58 single 1.059 0.020
AAY H583 C58 single 1.059 0.020
AAY O50 C26 single 1.426 0.020
AAY C26 C28 single 1.524 0.020
AAY C26 C24 single 1.524 0.020
AAY H26 C26 single 1.099 0.020
AAY C28 C31 single 1.524 0.020
AAY H281 C28 single 1.092 0.020
AAY H282 C28 single 1.092 0.020
AAY C46 C31 single 1.524 0.020
AAY C31 C33 single 1.510 0.020
AAY H31 C31 single 1.099 0.020
AAY H461 C46 single 1.059 0.020
AAY H462 C46 single 1.059 0.020
AAY H463 C46 single 1.059 0.020
AAY C33 C35 double 1.340 0.020
AAY H33 C33 single 1.077 0.020
AAY C35 C24 single 1.500 0.020
AAY C35 C36 single 1.475 0.020
AAY C24 C22 single 1.524 0.020
AAY H24 C24 single 1.099 0.020
AAY C36 C38 double 1.330 0.020
AAY H36 C36 single 1.077 0.020
AAY C38 C40 single 1.510 0.020
AAY H38 C38 single 1.077 0.020
AAY C42 C40 single 1.524 0.020
AAY C40 C22 single 1.524 0.020
AAY H40 C40 single 1.099 0.020
AAY H421 C42 single 1.059 0.020
AAY H422 C42 single 1.059 0.020
AAY H423 C42 single 1.059 0.020
AAY C22 C19 single 1.524 0.020
AAY H22 C22 single 1.099 0.020
AAY C19 C16 single 1.524 0.020
AAY H191 C19 single 1.092 0.020
AAY H192 C19 single 1.092 0.020
AAY C16 C2 single 1.524 0.020
AAY H161 C16 single 1.092 0.020
AAY H162 C16 single 1.092 0.020
AAY C2 N1 single 1.455 0.020
AAY C2 C4 single 1.524 0.020
AAY H2 C2 single 1.099 0.020
AAY N1 C12 single 1.330 0.020
AAY C66 N1 single 1.455 0.020
AAY C12 O13 double 1.220 0.020
AAY C9 C12 single 1.510 0.020
AAY C7 C9 single 1.524 0.020
AAY H91 C9 single 1.092 0.020
AAY H92A C9 single 1.092 0.020
AAY O14 C7 single 1.432 0.020
AAY C4 C7 single 1.524 0.020
AAY H7 C7 single 1.099 0.020
AAY H14 O14 single 0.967 0.020
AAY H41 C4 single 1.092 0.020
AAY H42 C4 single 1.092 0.020
AAY C69 C66 single 1.511 0.020
AAY H661 C66 single 1.092 0.020
AAY H662 C66 single 1.092 0.020
AAY C69 C92 double 1.390 0.020
AAY C70 C69 single 1.390 0.020
AAY C92 C90 single 1.390 0.020
AAY H92 C92 single 1.083 0.020
AAY C90 C73 double 1.390 0.020
AAY H90 C90 single 1.083 0.020
AAY C73 C74 single 1.490 0.020
AAY C73 C72 single 1.490 0.020
AAY C85 C74 single 1.511 0.020
AAY C74 C75 double 1.487 0.020
AAY O88 C85 single 1.432 0.020
AAY H851 C85 single 1.092 0.020
AAY H852 C85 single 1.092 0.020
AAY H88 O88 single 0.967 0.020
AAY O80 C75 single 1.370 0.020
AAY C75 C76 single 1.390 0.020
AAY C81 O80 single 1.426 0.020
AAY H811 C81 single 1.059 0.020
AAY H812 C81 single 1.059 0.020
AAY H813 C81 single 1.059 0.020
AAY C76 C78 double 1.390 0.020
AAY H76 C76 single 1.083 0.020
AAY C78 C72 single 1.390 0.020
AAY H78 C78 single 1.083 0.020
AAY C72 C70 double 1.390 0.020
AAY H70 C70 single 1.083 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
AAY O13 C12 N1 123.000 3.000
AAY O13 C12 C9 120.500 3.000
AAY N1 C12 C9 116.500 3.000
AAY C12 N1 C66 127.000 3.000
AAY C12 N1 C2 121.000 3.000
AAY C66 N1 C2 112.000 3.000
AAY N1 C66 H661 109.470 3.000
AAY N1 C66 H662 109.470 3.000
AAY N1 C66 C69 109.470 3.000
AAY H661 C66 H662 107.900 3.000
AAY H661 C66 C69 109.470 3.000
AAY H662 C66 C69 109.470 3.000
AAY C66 C69 C70 120.000 3.000
AAY C66 C69 C92 120.000 3.000
AAY C70 C69 C92 120.000 3.000
AAY C69 C70 H70 120.000 3.000
AAY C69 C70 C72 120.000 3.000
AAY H70 C70 C72 120.000 3.000
AAY C70 C72 C78 120.000 3.000
AAY C70 C72 C73 120.000 3.000
AAY C78 C72 C73 120.000 3.000
AAY C72 C78 H78 120.000 3.000
AAY C72 C78 C76 120.000 3.000
AAY H78 C78 C76 120.000 3.000
AAY C78 C76 H76 120.000 3.000
AAY C78 C76 C75 120.000 3.000
AAY H76 C76 C75 120.000 3.000
AAY C76 C75 O80 120.000 3.000
AAY C76 C75 C74 120.000 3.000
AAY O80 C75 C74 120.000 3.000
AAY C75 O80 C81 120.000 3.000
AAY O80 C81 H813 109.470 3.000
AAY O80 C81 H812 109.470 3.000
AAY O80 C81 H811 109.470 3.000
AAY H813 C81 H812 109.470 3.000
AAY H813 C81 H811 109.470 3.000
AAY H812 C81 H811 109.470 3.000
AAY C75 C74 C85 120.000 3.000
AAY C75 C74 C73 120.000 3.000
AAY C85 C74 C73 120.000 3.000
AAY C74 C85 H851 109.470 3.000
AAY C74 C85 H852 109.470 3.000
AAY C74 C85 O88 109.500 3.000
AAY H851 C85 H852 107.900 3.000
AAY H851 C85 O88 109.470 3.000
AAY H852 C85 O88 109.470 3.000
AAY C85 O88 H88 109.470 3.000
AAY C72 C73 C90 120.000 3.000
AAY C72 C73 C74 120.000 3.000
AAY C90 C73 C74 120.000 3.000
AAY C73 C90 H90 120.000 3.000
AAY C73 C90 C92 120.000 3.000
AAY H90 C90 C92 120.000 3.000
AAY C90 C92 H92 120.000 3.000
AAY C90 C92 C69 120.000 3.000
AAY H92 C92 C69 120.000 3.000
AAY C12 C9 H91 109.470 3.000
AAY C12 C9 H92A 109.470 3.000
AAY C12 C9 C7 109.470 3.000
AAY H91 C9 H92A 107.900 3.000
AAY H91 C9 C7 109.470 3.000
AAY H92A C9 C7 109.470 3.000
AAY C9 C7 H7 108.340 3.000
AAY C9 C7 O14 109.470 3.000
AAY C9 C7 C4 109.470 3.000
AAY H7 C7 O14 109.470 3.000
AAY H7 C7 C4 108.340 3.000
AAY O14 C7 C4 109.470 3.000
AAY C7 O14 H14 109.470 3.000
AAY C7 C4 H41 109.470 3.000
AAY C7 C4 H42 109.470 3.000
AAY C7 C4 C2 111.000 3.000
AAY H41 C4 H42 107.900 3.000
AAY H41 C4 C2 109.470 3.000
AAY H42 C4 C2 109.470 3.000
AAY C4 C2 H2 108.340 3.000
AAY C4 C2 C16 109.470 3.000
AAY C4 C2 N1 105.000 3.000
AAY H2 C2 C16 108.340 3.000
AAY H2 C2 N1 109.470 3.000
AAY C16 C2 N1 105.000 3.000
AAY C2 C16 H161 109.470 3.000
AAY C2 C16 H162 109.470 3.000
AAY C2 C16 C19 111.000 3.000
AAY H161 C16 H162 107.900 3.000
AAY H161 C16 C19 109.470 3.000
AAY H162 C16 C19 109.470 3.000
AAY C16 C19 H191 109.470 3.000
AAY C16 C19 H192 109.470 3.000
AAY C16 C19 C22 111.000 3.000
AAY H191 C19 H192 107.900 3.000
AAY H191 C19 C22 109.470 3.000
AAY H192 C19 C22 109.470 3.000
AAY C19 C22 H22 108.340 3.000
AAY C19 C22 C40 111.000 3.000
AAY C19 C22 C24 111.000 3.000
AAY H22 C22 C40 108.340 3.000
AAY H22 C22 C24 108.340 3.000
AAY C40 C22 C24 111.000 3.000
AAY C22 C40 H40 108.340 3.000
AAY C22 C40 C42 111.000 3.000
AAY C22 C40 C38 109.470 3.000
AAY H40 C40 C42 108.340 3.000
AAY H40 C40 C38 108.810 3.000
AAY C42 C40 C38 109.470 3.000
AAY C40 C42 H423 109.470 3.000
AAY C40 C42 H422 109.470 3.000
AAY C40 C42 H421 109.470 3.000
AAY H423 C42 H422 109.470 3.000
AAY H423 C42 H421 109.470 3.000
AAY H422 C42 H421 109.470 3.000
AAY C40 C38 H38 120.000 3.000
AAY C40 C38 C36 120.000 3.000
AAY H38 C38 C36 120.000 3.000
AAY C38 C36 H36 120.000 3.000
AAY C38 C36 C35 120.000 3.000
AAY H36 C36 C35 120.000 3.000
AAY C36 C35 C33 120.000 3.000
AAY C36 C35 C24 120.000 3.000
AAY C33 C35 C24 120.000 3.000
AAY C35 C33 H33 120.000 3.000
AAY C35 C33 C31 120.500 3.000
AAY H33 C33 C31 120.000 3.000
AAY C33 C31 H31 108.810 3.000
AAY C33 C31 C46 109.470 3.000
AAY C33 C31 C28 109.470 3.000
AAY H31 C31 C46 108.340 3.000
AAY H31 C31 C28 108.340 3.000
AAY C46 C31 C28 111.000 3.000
AAY C31 C46 H463 109.470 3.000
AAY C31 C46 H462 109.470 3.000
AAY C31 C46 H461 109.470 3.000
AAY H463 C46 H462 109.470 3.000
AAY H463 C46 H461 109.470 3.000
AAY H462 C46 H461 109.470 3.000
AAY C31 C28 H282 109.470 3.000
AAY C31 C28 H281 109.470 3.000
AAY C31 C28 C26 111.000 3.000
AAY H282 C28 H281 107.900 3.000
AAY H282 C28 C26 109.470 3.000
AAY H281 C28 C26 109.470 3.000
AAY C22 C24 H24 108.340 3.000
AAY C22 C24 C26 111.000 3.000
AAY C22 C24 C35 109.470 3.000
AAY H24 C24 C26 108.340 3.000
AAY H24 C24 C35 108.810 3.000
AAY C26 C24 C35 109.470 3.000
AAY C24 C26 H26 108.340 3.000
AAY C24 C26 O50 109.470 3.000
AAY C24 C26 C28 111.000 3.000
AAY H26 C26 O50 109.470 3.000
AAY H26 C26 C28 108.340 3.000
AAY O50 C26 C28 109.470 3.000
AAY C26 O50 C51 111.800 3.000
AAY O50 C51 O52 119.000 3.000
AAY O50 C51 C53 120.000 3.000
AAY O52 C51 C53 120.500 3.000
AAY C51 C53 H53 108.810 3.000
AAY C51 C53 C62 109.470 3.000
AAY C51 C53 C55 109.470 3.000
AAY H53 C53 C62 108.340 3.000
AAY H53 C53 C55 108.340 3.000
AAY C62 C53 C55 111.000 3.000
AAY C53 C62 H623 109.470 3.000
AAY C53 C62 H622 109.470 3.000
AAY C53 C62 H621 109.470 3.000
AAY H623 C62 H622 109.470 3.000
AAY H623 C62 H621 109.470 3.000
AAY H622 C62 H621 109.470 3.000
AAY C53 C55 H551 109.470 3.000
AAY C53 C55 H552 109.470 3.000
AAY C53 C55 C58 111.000 3.000
AAY H551 C55 H552 107.900 3.000
AAY H551 C55 C58 109.470 3.000
AAY H552 C55 C58 109.470 3.000
AAY C55 C58 H583 109.470 3.000
AAY C55 C58 H582 109.470 3.000
AAY C55 C58 H581 109.470 3.000
AAY H583 C58 H582 109.470 3.000
AAY H583 C58 H581 109.470 3.000
AAY H582 C58 H581 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
AAY CONST_1 O13 C12 N1 C66 0.000 0.000 0
AAY var_1 C12 N1 C66 C69 88.959 20.000 1
AAY var_2 N1 C66 C69 C70 -50.334 20.000 2
AAY CONST_2 C66 C69 C92 C90 180.000 0.000 0
AAY CONST_3 C66 C69 C70 C72 180.000 0.000 0
AAY CONST_4 C69 C70 C72 C73 0.000 0.000 0
AAY CONST_5 C70 C72 C78 C76 180.000 0.000 0
AAY CONST_6 C72 C78 C76 C75 0.000 0.000 0
AAY CONST_7 C78 C76 C75 C74 0.000 0.000 0
AAY var_3 C76 C75 O80 C81 0.042 20.000 1
AAY var_4 C75 O80 C81 H811 179.960 20.000 1
AAY CONST_8 C76 C75 C74 C85 180.000 0.000 0
AAY var_5 C75 C74 C85 O88 -90.007 20.000 2
AAY var_6 C74 C85 O88 H88 179.968 20.000 1
AAY CONST_9 C70 C72 C73 C90 0.000 0.000 0
AAY CONST_10 C72 C73 C74 C75 0.000 0.000 0
AAY CONST_11 C72 C73 C90 C92 0.000 0.000 0
AAY CONST_12 C73 C90 C92 C69 0.000 0.000 0
AAY var_7 O13 C12 C9 C7 150.000 20.000 3
AAY var_8 C12 C9 C7 C4 60.000 20.000 3
AAY var_9 C9 C7 O14 H14 61.015 20.000 1
AAY var_10 C9 C7 C4 C2 -60.000 20.000 3
AAY var_11 C7 C4 C2 C16 180.000 20.000 3
AAY var_12 C4 C2 N1 C12 -30.000 20.000 3
AAY var_13 C4 C2 C16 C19 64.715 20.000 3
AAY var_14 C2 C16 C19 C22 -174.200 20.000 3
AAY var_15 C16 C19 C22 C24 159.456 20.000 3
AAY var_16 C19 C22 C40 C38 180.000 20.000 3
AAY var_17 C22 C40 C42 H421 -177.791 20.000 3
AAY var_18 C22 C40 C38 C36 -30.000 20.000 1
AAY var_19 C40 C38 C36 C35 0.000 20.000 1
AAY var_20 C38 C36 C35 C33 180.000 20.000 1
AAY var_21 C36 C35 C24 C22 60.000 20.000 3
AAY var_22 C36 C35 C33 C31 180.000 20.000 1
AAY var_23 C35 C33 C31 C28 30.000 20.000 1
AAY var_24 C33 C31 C46 H461 -58.270 20.000 3
AAY var_25 C33 C31 C28 C26 -60.000 20.000 3
AAY var_26 C19 C22 C24 C26 60.000 20.000 3
AAY var_27 C22 C24 C26 O50 -30.000 20.000 3
AAY var_28 C24 C26 C28 C31 60.000 20.000 3
AAY var_29 C24 C26 O50 C51 -152.991 20.000 1
AAY var_30 C26 O50 C51 C53 -174.696 20.000 1
AAY var_31 O50 C51 C53 C55 -166.030 20.000 3
AAY var_32 C51 C53 C62 H621 -61.188 20.000 3
AAY var_33 C51 C53 C55 C58 175.019 20.000 3
AAY var_34 C53 C55 C58 H581 179.990 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
AAY chir_01 C53 C51 C62 C55 negativ
AAY chir_02 C26 O50 C28 C24 negativ
AAY chir_03 C31 C28 C46 C33 negativ
AAY chir_04 C24 C26 C35 C22 negativ
AAY chir_05 C40 C38 C42 C22 positiv
AAY chir_06 C22 C24 C40 C19 positiv
AAY chir_07 C2 C16 N1 C4 positiv
AAY chir_08 C7 C9 O14 C4 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
AAY plan-1 C51 0.020
AAY plan-1 O52 0.020
AAY plan-1 C53 0.020
AAY plan-1 O50 0.020
AAY plan-2 C33 0.020
AAY plan-2 C31 0.020
AAY plan-2 C35 0.020
AAY plan-2 H33 0.020
AAY plan-3 C35 0.020
AAY plan-3 C33 0.020
AAY plan-3 C24 0.020
AAY plan-3 C36 0.020
AAY plan-3 H33 0.020
AAY plan-3 H36 0.020
AAY plan-4 C36 0.020
AAY plan-4 C35 0.020
AAY plan-4 C38 0.020
AAY plan-4 H36 0.020
AAY plan-4 H38 0.020
AAY plan-5 C38 0.020
AAY plan-5 C36 0.020
AAY plan-5 C40 0.020
AAY plan-5 H38 0.020
AAY plan-5 H36 0.020
AAY plan-6 N1 0.020
AAY plan-6 C2 0.020
AAY plan-6 C12 0.020
AAY plan-6 C66 0.020
AAY plan-7 C12 0.020
AAY plan-7 N1 0.020
AAY plan-7 O13 0.020
AAY plan-7 C9 0.020
AAY plan-8 C69 0.020
AAY plan-8 C66 0.020
AAY plan-8 C92 0.020
AAY plan-8 C70 0.020
AAY plan-8 C90 0.020
AAY plan-8 H92 0.020
AAY plan-8 C73 0.020
AAY plan-8 H90 0.020
AAY plan-8 C74 0.020
AAY plan-8 C72 0.020
AAY plan-8 C75 0.020
AAY plan-8 C76 0.020
AAY plan-8 C78 0.020
AAY plan-8 C85 0.020
AAY plan-8 O80 0.020
AAY plan-8 H76 0.020
AAY plan-8 H78 0.020
AAY plan-8 H70 0.020
# ------------------------------------------------------
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