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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
HYF HYF '4-HYDROXY-5-ISOBUTYRYL-6-METHYL-1,3,' non-polymer 91 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HYF
#
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
HYF O20 O O 0.000 0.000 0.000 0.000
HYF C30 C C 0.000 -0.975 -0.001 -0.725
HYF C29 C C 0.000 -1.895 1.052 -0.653
HYF C26 C CH2 0.000 -1.637 2.155 0.341
HYF H261 H H 0.000 -2.107 3.077 -0.009
HYF H262 H H 0.000 -0.561 2.311 0.440
HYF C25 C C1 0.000 -2.216 1.772 1.679
HYF H251 H H 0.000 -1.918 0.850 2.150
HYF C24 C C 0.000 -3.081 2.558 2.268
HYF C23 C CH3 0.000 -3.350 3.933 1.712
HYF H233 H H 0.000 -4.385 4.038 1.511
HYF H232 H H 0.000 -3.053 4.666 2.417
HYF H231 H H 0.000 -2.802 4.066 0.815
HYF C22 C CH3 0.000 -3.807 2.090 3.502
HYF H223 H H 0.000 -4.367 1.220 3.274
HYF H222 H H 0.000 -3.105 1.867 4.263
HYF H221 H H 0.000 -4.462 2.851 3.838
HYF C28 C C 0.000 -2.996 1.131 -1.417
HYF O21 O OH1 0.000 -3.818 2.188 -1.282
HYF H211 H H 0.000 -3.520 2.741 -0.545
HYF C31 C CT 0.000 -1.185 -1.139 -1.699
HYF C18 C C 0.000 -2.009 -0.578 -2.852
HYF O19 O O 0.000 -1.649 -0.634 -4.003
HYF C17 C CH2 0.000 0.150 -1.703 -2.191
HYF H171 H H 0.000 -0.038 -2.521 -2.890
HYF H172 H H 0.000 0.722 -2.078 -1.340
HYF C16 C C1 0.000 0.930 -0.617 -2.885
HYF H161 H H 0.000 0.471 -0.043 -3.672
HYF C15 C C 0.000 2.166 -0.370 -2.531
HYF C14 C CH3 0.000 2.875 -1.295 -1.575
HYF H143 H H 0.000 3.780 -1.629 -2.012
HYF H142 H H 0.000 3.088 -0.779 -0.675
HYF H141 H H 0.000 2.256 -2.129 -1.365
HYF C13 C CH3 0.000 2.881 0.838 -3.079
HYF H133 H H 0.000 2.926 0.774 -4.135
HYF H132 H H 0.000 2.356 1.716 -2.802
HYF H131 H H 0.000 3.864 0.877 -2.686
HYF C32 C CH2 0.000 -2.024 -2.219 -1.001
HYF H321 H H 0.000 -1.468 -2.624 -0.153
HYF H322 H H 0.000 -2.246 -3.023 -1.706
HYF C33 C CH1 0.000 -3.331 -1.599 -0.506
HYF H331 H H 0.000 -3.925 -2.360 0.019
HYF C11 C CH2 0.000 -3.015 -0.446 0.449
HYF H111 H H 0.000 -3.424 0.482 0.045
HYF H112 H H 0.000 -1.932 -0.349 0.555
HYF C9 C C1 0.000 -3.631 -0.726 1.796
HYF H091 H H 0.000 -4.676 -0.526 1.963
HYF C10 C C 0.000 -2.894 -1.212 2.765
HYF C3 C CH3 0.000 -1.418 -1.425 2.554
HYF H033 H H 0.000 -0.875 -0.912 3.305
HYF H032 H H 0.000 -1.198 -2.461 2.607
HYF H031 H H 0.000 -1.138 -1.055 1.602
HYF C2 C CH3 0.000 -3.524 -1.557 4.089
HYF H023 H H 0.000 -3.885 -0.674 4.551
HYF H022 H H 0.000 -4.330 -2.227 3.934
HYF H021 H H 0.000 -2.803 -2.013 4.717
HYF C34 C CT 0.000 -4.166 -1.020 -1.729
HYF C12 C CH3 0.000 -4.451 -2.143 -2.729
HYF H123 H H 0.000 -5.007 -1.759 -3.544
HYF H122 H H 0.000 -3.537 -2.543 -3.083
HYF H121 H H 0.000 -5.009 -2.908 -2.252
HYF C27 C CT 0.000 -3.326 0.058 -2.428
HYF C7 C C 0.000 -4.057 0.634 -3.614
HYF O8 O O 0.000 -5.165 0.241 -3.888
HYF C5 C CH1 0.000 -3.406 1.700 -4.455
HYF H051 H H 0.000 -2.316 1.564 -4.439
HYF C6 C CH3 0.000 -3.756 3.079 -3.893
HYF H063 H H 0.000 -3.407 3.154 -2.896
HYF H062 H H 0.000 -3.298 3.829 -4.484
HYF H061 H H 0.000 -4.808 3.211 -3.909
HYF C4 C CH3 0.000 -3.912 1.593 -5.895
HYF H043 H H 0.000 -3.669 0.638 -6.286
HYF H042 H H 0.000 -4.963 1.723 -5.912
HYF H041 H H 0.000 -3.455 2.342 -6.488
HYF C35 C CH2 0.000 -5.487 -0.442 -1.218
HYF H351 H H 0.000 -6.059 -0.043 -2.058
HYF H352 H H 0.000 -5.281 0.361 -0.506
HYF C36 C CH2 0.000 -6.293 -1.544 -0.527
HYF H361 H H 0.000 -5.719 -1.941 0.313
HYF H362 H H 0.000 -6.496 -2.346 -1.240
HYF C37 C C1 0.000 -7.594 -0.974 -0.024
HYF H371 H H 0.000 -7.589 -0.201 0.726
HYF C1 C C 0.000 -8.731 -1.420 -0.498
HYF C39 C CH3 0.000 -8.740 -2.351 -1.683
HYF H393 H H 0.000 -9.117 -3.296 -1.388
HYF H392 H H 0.000 -9.356 -1.949 -2.445
HYF H391 H H 0.000 -7.754 -2.465 -2.052
HYF C38 C CH3 0.000 -10.029 -1.000 0.141
HYF H383 H H 0.000 -10.040 -1.303 1.156
HYF H382 H H 0.000 -10.126 0.054 0.088
HYF H381 H H 0.000 -10.839 -1.453 -0.370
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
HYF O20 n/a C30 START
HYF C30 O20 C31 .
HYF C29 C30 C28 .
HYF C26 C29 C25 .
HYF H261 C26 . .
HYF H262 C26 . .
HYF C25 C26 C24 .
HYF H251 C25 . .
HYF C24 C25 C22 .
HYF C23 C24 H231 .
HYF H233 C23 . .
HYF H232 C23 . .
HYF H231 C23 . .
HYF C22 C24 H221 .
HYF H223 C22 . .
HYF H222 C22 . .
HYF H221 C22 . .
HYF C28 C29 O21 .
HYF O21 C28 H211 .
HYF H211 O21 . .
HYF C31 C30 C32 .
HYF C18 C31 O19 .
HYF O19 C18 . .
HYF C17 C31 C16 .
HYF H171 C17 . .
HYF H172 C17 . .
HYF C16 C17 C15 .
HYF H161 C16 . .
HYF C15 C16 C13 .
HYF C14 C15 H141 .
HYF H143 C14 . .
HYF H142 C14 . .
HYF H141 C14 . .
HYF C13 C15 H131 .
HYF H133 C13 . .
HYF H132 C13 . .
HYF H131 C13 . .
HYF C32 C31 C33 .
HYF H321 C32 . .
HYF H322 C32 . .
HYF C33 C32 C34 .
HYF H331 C33 . .
HYF C11 C33 C9 .
HYF H111 C11 . .
HYF H112 C11 . .
HYF C9 C11 C10 .
HYF H091 C9 . .
HYF C10 C9 C2 .
HYF C3 C10 H031 .
HYF H033 C3 . .
HYF H032 C3 . .
HYF H031 C3 . .
HYF C2 C10 H021 .
HYF H023 C2 . .
HYF H022 C2 . .
HYF H021 C2 . .
HYF C34 C33 C35 .
HYF C12 C34 H121 .
HYF H123 C12 . .
HYF H122 C12 . .
HYF H121 C12 . .
HYF C27 C34 C7 .
HYF C7 C27 C5 .
HYF O8 C7 . .
HYF C5 C7 C4 .
HYF H051 C5 . .
HYF C6 C5 H061 .
HYF H063 C6 . .
HYF H062 C6 . .
HYF H061 C6 . .
HYF C4 C5 H041 .
HYF H043 C4 . .
HYF H042 C4 . .
HYF H041 C4 . .
HYF C35 C34 C36 .
HYF H351 C35 . .
HYF H352 C35 . .
HYF C36 C35 C37 .
HYF H361 C36 . .
HYF H362 C36 . .
HYF C37 C36 C1 .
HYF H371 C37 . .
HYF C1 C37 C38 .
HYF C39 C1 H391 .
HYF H393 C39 . .
HYF H392 C39 . .
HYF H391 C39 . .
HYF C38 C1 H381 .
HYF H383 C38 . .
HYF H382 C38 . .
HYF H381 C38 . END
HYF C18 C27 . ADD
HYF C27 C28 . 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
HYF C1 C37 double 1.340 0.020
HYF C38 C1 single 1.500 0.020
HYF C39 C1 single 1.500 0.020
HYF C2 C10 single 1.500 0.020
HYF H021 C2 single 1.059 0.020
HYF H022 C2 single 1.059 0.020
HYF H023 C2 single 1.059 0.020
HYF C3 C10 single 1.500 0.020
HYF H031 C3 single 1.059 0.020
HYF H032 C3 single 1.059 0.020
HYF H033 C3 single 1.059 0.020
HYF C4 C5 single 1.524 0.020
HYF H041 C4 single 1.059 0.020
HYF H042 C4 single 1.059 0.020
HYF H043 C4 single 1.059 0.020
HYF C6 C5 single 1.524 0.020
HYF C5 C7 single 1.500 0.020
HYF H051 C5 single 1.099 0.020
HYF H061 C6 single 1.059 0.020
HYF H062 C6 single 1.059 0.020
HYF H063 C6 single 1.059 0.020
HYF O8 C7 double 1.220 0.020
HYF C7 C27 single 1.507 0.020
HYF C10 C9 double 1.340 0.020
HYF C9 C11 single 1.510 0.020
HYF H091 C9 single 1.077 0.020
HYF C11 C33 single 1.524 0.020
HYF H111 C11 single 1.092 0.020
HYF H112 C11 single 1.092 0.020
HYF C12 C34 single 1.524 0.020
HYF H121 C12 single 1.059 0.020
HYF H122 C12 single 1.059 0.020
HYF H123 C12 single 1.059 0.020
HYF C13 C15 single 1.500 0.020
HYF H131 C13 single 1.059 0.020
HYF H132 C13 single 1.059 0.020
HYF H133 C13 single 1.059 0.020
HYF C14 C15 single 1.500 0.020
HYF H141 C14 single 1.059 0.020
HYF H142 C14 single 1.059 0.020
HYF H143 C14 single 1.059 0.020
HYF C15 C16 double 1.340 0.020
HYF C16 C17 single 1.510 0.020
HYF H161 C16 single 1.077 0.020
HYF C17 C31 single 1.524 0.020
HYF H171 C17 single 1.092 0.020
HYF H172 C17 single 1.092 0.020
HYF O19 C18 double 1.220 0.020
HYF C18 C27 single 1.507 0.020
HYF C18 C31 single 1.507 0.020
HYF C30 O20 double 1.220 0.020
HYF O21 C28 single 1.330 0.020
HYF H211 O21 single 0.967 0.020
HYF C22 C24 single 1.500 0.020
HYF H221 C22 single 1.059 0.020
HYF H222 C22 single 1.059 0.020
HYF H223 C22 single 1.059 0.020
HYF C23 C24 single 1.500 0.020
HYF H231 C23 single 1.059 0.020
HYF H232 C23 single 1.059 0.020
HYF H233 C23 single 1.059 0.020
HYF C24 C25 double 1.340 0.020
HYF C25 C26 single 1.510 0.020
HYF H251 C25 single 1.077 0.020
HYF C26 C29 single 1.510 0.020
HYF H261 C26 single 1.092 0.020
HYF H262 C26 single 1.092 0.020
HYF C27 C28 single 1.507 0.020
HYF C27 C34 single 1.524 0.020
HYF C28 C29 double 1.330 0.020
HYF C29 C30 single 1.460 0.020
HYF C31 C30 single 1.507 0.020
HYF C32 C31 single 1.524 0.020
HYF C33 C32 single 1.524 0.020
HYF H321 C32 single 1.092 0.020
HYF H322 C32 single 1.092 0.020
HYF C34 C33 single 1.524 0.020
HYF H331 C33 single 1.099 0.020
HYF C35 C34 single 1.524 0.020
HYF C36 C35 single 1.524 0.020
HYF H351 C35 single 1.092 0.020
HYF H352 C35 single 1.092 0.020
HYF C37 C36 single 1.510 0.020
HYF H361 C36 single 1.092 0.020
HYF H362 C36 single 1.092 0.020
HYF H371 C37 single 1.077 0.020
HYF H381 C38 single 1.059 0.020
HYF H382 C38 single 1.059 0.020
HYF H383 C38 single 1.059 0.020
HYF H391 C39 single 1.059 0.020
HYF H392 C39 single 1.059 0.020
HYF H393 C39 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
HYF O20 C30 C29 120.500 3.000
HYF O20 C30 C31 120.500 3.000
HYF C29 C30 C31 120.000 3.000
HYF C30 C29 C26 120.000 3.000
HYF C30 C29 C28 120.000 3.000
HYF C26 C29 C28 120.000 3.000
HYF C29 C26 H261 109.470 3.000
HYF C29 C26 H262 109.470 3.000
HYF C29 C26 C25 109.470 3.000
HYF H261 C26 H262 107.900 3.000
HYF H261 C26 C25 109.470 3.000
HYF H262 C26 C25 109.470 3.000
HYF C26 C25 H251 120.000 3.000
HYF C26 C25 C24 120.500 3.000
HYF H251 C25 C24 120.000 3.000
HYF C25 C24 C23 120.000 3.000
HYF C25 C24 C22 120.000 3.000
HYF C23 C24 C22 120.000 3.000
HYF C24 C23 H233 109.470 3.000
HYF C24 C23 H232 109.470 3.000
HYF C24 C23 H231 109.470 3.000
HYF H233 C23 H232 109.470 3.000
HYF H233 C23 H231 109.470 3.000
HYF H232 C23 H231 109.470 3.000
HYF C24 C22 H223 109.470 3.000
HYF C24 C22 H222 109.470 3.000
HYF C24 C22 H221 109.470 3.000
HYF H223 C22 H222 109.470 3.000
HYF H223 C22 H221 109.470 3.000
HYF H222 C22 H221 109.470 3.000
HYF C29 C28 O21 120.000 3.000
HYF C29 C28 C27 120.000 3.000
HYF O21 C28 C27 120.000 3.000
HYF C28 O21 H211 109.470 3.000
HYF C30 C31 C17 109.470 3.000
HYF C30 C31 C18 109.500 3.000
HYF C30 C31 C32 109.470 3.000
HYF C17 C31 C18 109.470 3.000
HYF C17 C31 C32 111.000 3.000
HYF C18 C31 C32 109.470 3.000
HYF C31 C17 H171 109.470 3.000
HYF C31 C17 H172 109.470 3.000
HYF C31 C17 C16 109.470 3.000
HYF H171 C17 H172 107.900 3.000
HYF H171 C17 C16 109.470 3.000
HYF H172 C17 C16 109.470 3.000
HYF C17 C16 H161 120.000 3.000
HYF C17 C16 C15 120.500 3.000
HYF H161 C16 C15 120.000 3.000
HYF C16 C15 C14 120.000 3.000
HYF C16 C15 C13 120.000 3.000
HYF C14 C15 C13 120.000 3.000
HYF C15 C14 H143 109.470 3.000
HYF C15 C14 H142 109.470 3.000
HYF C15 C14 H141 109.470 3.000
HYF H143 C14 H142 109.470 3.000
HYF H143 C14 H141 109.470 3.000
HYF H142 C14 H141 109.470 3.000
HYF C15 C13 H133 109.470 3.000
HYF C15 C13 H132 109.470 3.000
HYF C15 C13 H131 109.470 3.000
HYF H133 C13 H132 109.470 3.000
HYF H133 C13 H131 109.470 3.000
HYF H132 C13 H131 109.470 3.000
HYF C31 C18 O19 120.500 3.000
HYF C31 C18 C27 120.000 3.000
HYF O19 C18 C27 120.500 3.000
HYF C31 C32 H321 109.470 3.000
HYF C31 C32 H322 109.470 3.000
HYF C31 C32 C33 111.000 3.000
HYF H321 C32 H322 107.900 3.000
HYF H321 C32 C33 109.470 3.000
HYF H322 C32 C33 109.470 3.000
HYF C32 C33 H331 108.340 3.000
HYF C32 C33 C11 109.470 3.000
HYF C32 C33 C34 111.000 3.000
HYF H331 C33 C11 108.340 3.000
HYF H331 C33 C34 108.340 3.000
HYF C11 C33 C34 111.000 3.000
HYF C33 C11 H111 109.470 3.000
HYF C33 C11 H112 109.470 3.000
HYF C33 C11 C9 109.470 3.000
HYF H111 C11 H112 107.900 3.000
HYF H111 C11 C9 109.470 3.000
HYF H112 C11 C9 109.470 3.000
HYF C11 C9 H091 120.000 3.000
HYF C11 C9 C10 120.500 3.000
HYF H091 C9 C10 120.000 3.000
HYF C9 C10 C3 120.000 3.000
HYF C9 C10 C2 120.000 3.000
HYF C3 C10 C2 120.000 3.000
HYF C10 C3 H033 109.470 3.000
HYF C10 C3 H032 109.470 3.000
HYF C10 C3 H031 109.470 3.000
HYF H033 C3 H032 109.470 3.000
HYF H033 C3 H031 109.470 3.000
HYF H032 C3 H031 109.470 3.000
HYF C10 C2 H023 109.470 3.000
HYF C10 C2 H022 109.470 3.000
HYF C10 C2 H021 109.470 3.000
HYF H023 C2 H022 109.470 3.000
HYF H023 C2 H021 109.470 3.000
HYF H022 C2 H021 109.470 3.000
HYF C33 C34 C12 111.000 3.000
HYF C33 C34 C27 111.000 3.000
HYF C33 C34 C35 111.000 3.000
HYF C12 C34 C27 111.000 3.000
HYF C12 C34 C35 111.000 3.000
HYF C27 C34 C35 111.000 3.000
HYF C34 C12 H123 109.470 3.000
HYF C34 C12 H122 109.470 3.000
HYF C34 C12 H121 109.470 3.000
HYF H123 C12 H122 109.470 3.000
HYF H123 C12 H121 109.470 3.000
HYF H122 C12 H121 109.470 3.000
HYF C34 C27 C7 111.000 3.000
HYF C34 C27 C18 111.000 3.000
HYF C34 C27 C28 111.000 3.000
HYF C18 C27 C28 109.500 3.000
HYF C7 C27 C18 109.500 3.000
HYF C7 C27 C28 109.500 3.000
HYF C27 C7 O8 120.500 3.000
HYF C27 C7 C5 120.000 3.000
HYF O8 C7 C5 120.500 3.000
HYF C7 C5 H051 108.810 3.000
HYF C7 C5 C6 109.470 3.000
HYF C7 C5 C4 109.470 3.000
HYF H051 C5 C6 108.340 3.000
HYF H051 C5 C4 108.340 3.000
HYF C6 C5 C4 111.000 3.000
HYF C5 C6 H063 109.470 3.000
HYF C5 C6 H062 109.470 3.000
HYF C5 C6 H061 109.470 3.000
HYF H063 C6 H062 109.470 3.000
HYF H063 C6 H061 109.470 3.000
HYF H062 C6 H061 109.470 3.000
HYF C5 C4 H043 109.470 3.000
HYF C5 C4 H042 109.470 3.000
HYF C5 C4 H041 109.470 3.000
HYF H043 C4 H042 109.470 3.000
HYF H043 C4 H041 109.470 3.000
HYF H042 C4 H041 109.470 3.000
HYF C34 C35 H351 109.470 3.000
HYF C34 C35 H352 109.470 3.000
HYF C34 C35 C36 111.000 3.000
HYF H351 C35 H352 107.900 3.000
HYF H351 C35 C36 109.470 3.000
HYF H352 C35 C36 109.470 3.000
HYF C35 C36 H361 109.470 3.000
HYF C35 C36 H362 109.470 3.000
HYF C35 C36 C37 109.470 3.000
HYF H361 C36 H362 107.900 3.000
HYF H361 C36 C37 109.470 3.000
HYF H362 C36 C37 109.470 3.000
HYF C36 C37 H371 120.000 3.000
HYF C36 C37 C1 120.500 3.000
HYF H371 C37 C1 120.000 3.000
HYF C37 C1 C39 120.000 3.000
HYF C37 C1 C38 120.000 3.000
HYF C39 C1 C38 120.000 3.000
HYF C1 C39 H393 109.470 3.000
HYF C1 C39 H392 109.470 3.000
HYF C1 C39 H391 109.470 3.000
HYF H393 C39 H392 109.470 3.000
HYF H393 C39 H391 109.470 3.000
HYF H392 C39 H391 109.470 3.000
HYF C1 C38 H383 109.470 3.000
HYF C1 C38 H382 109.470 3.000
HYF C1 C38 H381 109.470 3.000
HYF H383 C38 H382 109.470 3.000
HYF H383 C38 H381 109.470 3.000
HYF H382 C38 H381 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
HYF var_1 O20 C30 C29 C28 180.000 20.000 1
HYF var_2 C30 C29 C26 C25 -86.518 20.000 3
HYF var_3 C29 C26 C25 C24 -124.071 20.000 1
HYF CONST_1 C26 C25 C24 C22 171.198 0.000 0
HYF var_4 C25 C24 C23 H231 3.597 20.000 1
HYF var_5 C25 C24 C22 H221 -179.936 20.000 1
HYF var_6 C30 C29 C28 O21 180.000 20.000 1
HYF var_7 C29 C28 O21 H211 -5.471 20.000 1
HYF var_8 O20 C30 C31 C32 90.000 20.000 1
HYF var_9 C30 C31 C17 C16 -59.939 20.000 1
HYF var_10 C31 C17 C16 C15 127.743 20.000 1
HYF CONST_2 C17 C16 C15 C13 -171.196 0.000 0
HYF var_11 C16 C15 C14 H141 5.018 20.000 1
HYF var_12 C16 C15 C13 H131 179.999 20.000 1
HYF var_13 C30 C31 C18 O19 120.000 20.000 1
HYF var_14 C31 C18 C27 C34 -60.000 20.000 1
HYF var_15 C30 C31 C32 C33 56.251 20.000 1
HYF var_16 C31 C32 C33 C34 60.750 20.000 3
HYF var_17 C32 C33 C11 C9 -120.626 20.000 3
HYF var_18 C33 C11 C9 C10 99.256 20.000 1
HYF CONST_3 C11 C9 C10 C2 -176.890 0.000 0
HYF var_19 C9 C10 C3 H031 4.729 20.000 1
HYF var_20 C9 C10 C2 H021 175.018 20.000 1
HYF var_21 C32 C33 C34 C35 178.359 20.000 1
HYF var_22 C33 C34 C12 H121 60.046 20.000 1
HYF var_23 C33 C34 C27 C7 179.176 20.000 1
HYF var_24 C34 C27 C28 C29 90.000 20.000 1
HYF var_25 C34 C27 C7 C5 -179.331 20.000 1
HYF var_26 C27 C7 C5 C4 150.025 20.000 3
HYF var_27 C7 C5 C6 H061 -60.030 20.000 3
HYF var_28 C7 C5 C4 H041 179.985 20.000 3
HYF var_29 C33 C34 C35 C36 -60.043 20.000 1
HYF var_30 C34 C35 C36 C37 -179.960 20.000 3
HYF var_31 C35 C36 C37 C1 117.104 20.000 1
HYF CONST_4 C36 C37 C1 C38 171.125 0.000 0
HYF var_32 C37 C1 C39 H391 -5.056 20.000 1
HYF var_33 C37 C1 C38 H381 -179.995 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
HYF chir_01 C5 C4 C6 C7 negativ
HYF chir_02 C27 C7 C18 C28 negativ
HYF chir_03 C31 C17 C18 C30 positiv
HYF chir_04 C33 C11 C32 C34 positiv
HYF chir_05 C34 C12 C27 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
HYF plan-1 C1 0.020
HYF plan-1 C37 0.020
HYF plan-1 C38 0.020
HYF plan-1 C39 0.020
HYF plan-1 C36 0.020
HYF plan-1 H371 0.020
HYF plan-2 C7 0.020
HYF plan-2 C5 0.020
HYF plan-2 O8 0.020
HYF plan-2 C27 0.020
HYF plan-3 C9 0.020
HYF plan-3 C10 0.020
HYF plan-3 C11 0.020
HYF plan-3 H091 0.020
HYF plan-3 C2 0.020
HYF plan-3 C3 0.020
HYF plan-4 C15 0.020
HYF plan-4 C13 0.020
HYF plan-4 C14 0.020
HYF plan-4 C16 0.020
HYF plan-4 C17 0.020
HYF plan-4 H161 0.020
HYF plan-5 C18 0.020
HYF plan-5 O19 0.020
HYF plan-5 C27 0.020
HYF plan-5 C31 0.020
HYF plan-6 C24 0.020
HYF plan-6 C22 0.020
HYF plan-6 C23 0.020
HYF plan-6 C25 0.020
HYF plan-6 C26 0.020
HYF plan-6 H251 0.020
HYF plan-7 C28 0.020
HYF plan-7 O21 0.020
HYF plan-7 C27 0.020
HYF plan-7 C29 0.020
HYF plan-8 C29 0.020
HYF plan-8 C26 0.020
HYF plan-8 C28 0.020
HYF plan-8 C30 0.020
HYF plan-9 C30 0.020
HYF plan-9 O20 0.020
HYF plan-9 C29 0.020
HYF plan-9 C31 0.020
# ------------------------------------------------------
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