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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
KH1 KH1 '5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLO' non-polymer 81 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KH1
#
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
KH1 O3 O OH1 0.000 0.000 0.000 0.000
KH1 HO3 H H 0.000 -0.499 -0.491 0.667
KH1 C25 C CT 0.000 -0.801 0.158 -1.171
KH1 C26 C CH2 0.000 -0.012 0.935 -2.227
KH1 H261 H H 0.000 -0.616 1.037 -3.131
KH1 H262 H H 0.000 0.907 0.395 -2.464
KH1 C29 C CH3 0.000 0.336 2.323 -1.685
KH1 H293 H H 0.000 -0.552 2.886 -1.550
KH1 H292 H H 0.000 0.835 2.228 -0.755
KH1 H291 H H 0.000 0.968 2.826 -2.372
KH1 C27 C CH2 0.000 -1.176 -1.217 -1.725
KH1 H271 H H 0.000 -1.789 -1.093 -2.621
KH1 H272 H H 0.000 -1.741 -1.770 -0.972
KH1 C28 C CH3 0.000 0.097 -1.988 -2.079
KH1 H283 H H 0.000 0.647 -1.453 -2.812
KH1 H282 H H 0.000 0.695 -2.108 -1.212
KH1 H281 H H 0.000 -0.159 -2.943 -2.463
KH1 C24 C CH2 0.000 -2.075 0.929 -0.818
KH1 H241 H H 0.000 -2.649 1.118 -1.728
KH1 H242 H H 0.000 -1.807 1.881 -0.355
KH1 C23 C CH2 0.000 -2.916 0.104 0.157
KH1 H231 H H 0.000 -2.309 -0.162 1.025
KH1 H232 H H 0.000 -3.259 -0.806 -0.339
KH1 C22 C CH2 0.000 -4.124 0.926 0.609
KH1 H221 H H 0.000 -4.729 1.192 -0.260
KH1 H222 H H 0.000 -3.780 1.837 1.103
KH1 O4 O O2 0.000 -4.910 0.156 1.521
KH1 C20 C CH1 0.000 -6.017 0.973 1.905
KH1 H20 H H 0.000 -6.272 1.655 1.082
KH1 C21 C CH3 0.000 -5.645 1.787 3.145
KH1 H213 H H 0.000 -4.811 2.403 2.927
KH1 H212 H H 0.000 -6.465 2.393 3.430
KH1 H211 H H 0.000 -5.399 1.130 3.939
KH1 C17 C CH1 0.000 -7.223 0.084 2.221
KH1 H17 H H 0.000 -6.987 -0.597 3.051
KH1 C13 C CT 0.000 -7.632 -0.707 0.990
KH1 C18 C CH3 0.000 -7.395 0.144 -0.259
KH1 H183 H H 0.000 -7.816 1.105 -0.118
KH1 H182 H H 0.000 -6.353 0.237 -0.432
KH1 H181 H H 0.000 -7.850 -0.321 -1.096
KH1 C12 C CH2 0.000 -7.046 -2.079 0.775
KH1 H121 H H 0.000 -7.367 -2.753 1.571
KH1 H122 H H 0.000 -5.955 -2.023 0.764
KH1 C11 C CH2 0.000 -7.547 -2.607 -0.579
KH1 H111 H H 0.000 -7.131 -3.604 -0.733
KH1 H112 H H 0.000 -7.185 -1.938 -1.363
KH1 C9 C CH2 0.000 -9.072 -2.676 -0.631
KH1 HC92 H H 0.000 -9.408 -3.498 0.005
KH1 HC91 H H 0.000 -9.381 -2.865 -1.662
KH1 C16 C CH2 0.000 -8.456 0.955 2.572
KH1 H161 H H 0.000 -8.231 2.017 2.455
KH1 H162 H H 0.000 -8.791 0.765 3.593
KH1 C15 C CH2 0.000 -9.576 0.548 1.573
KH1 H151 H H 0.000 -9.602 1.186 0.687
KH1 H152 H H 0.000 -10.565 0.526 2.035
KH1 C14 C CH1 0.000 -9.168 -0.871 1.169
KH1 H14 H H 0.000 -9.393 -1.585 1.974
KH1 C8 C C 0.000 -9.688 -1.372 -0.146
KH1 C7 C C1 0.000 -10.622 -0.722 -0.840
KH1 HC7 H H 0.000 -11.032 0.198 -0.459
KH1 C6 C C1 0.000 -11.090 -1.259 -2.119
KH1 HC6 H H 0.000 -10.680 -2.179 -2.499
KH1 C5 C C 0.000 -12.036 -0.600 -2.820
KH1 C10 C C 0.000 -12.627 0.661 -2.329
KH1 C19 C C2 0.000 -12.978 0.824 -1.055
KH1 H192 H H 0.000 -13.403 1.759 -0.724
KH1 H191 H H 0.000 -12.840 0.022 -0.346
KH1 C1 C CH1 0.000 -12.807 1.769 -3.353
KH1 HC1 H H 0.000 -13.461 2.550 -2.941
KH1 O1 O OH1 0.000 -11.537 2.334 -3.687
KH1 HO1 H H 0.000 -11.135 2.713 -2.893
KH1 C4 C CH2 0.000 -12.548 -1.123 -4.148
KH1 HC41 H H 0.000 -13.557 -1.522 -4.027
KH1 HC42 H H 0.000 -11.887 -1.910 -4.518
KH1 C3 C CH1 0.000 -12.573 0.037 -5.147
KH1 HC3 H H 0.000 -11.550 0.410 -5.299
KH1 C2 C CH2 0.000 -13.450 1.167 -4.606
KH1 HC22 H H 0.000 -14.436 0.770 -4.356
KH1 HC21 H H 0.000 -13.554 1.940 -5.371
KH1 O2 O OH1 0.000 -13.102 -0.418 -6.393
KH1 HO2 H H 0.000 -12.546 -1.129 -6.739
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
KH1 O3 n/a C25 START
KH1 HO3 O3 . .
KH1 C25 O3 C24 .
KH1 C26 C25 C29 .
KH1 H261 C26 . .
KH1 H262 C26 . .
KH1 C29 C26 H291 .
KH1 H293 C29 . .
KH1 H292 C29 . .
KH1 H291 C29 . .
KH1 C27 C25 C28 .
KH1 H271 C27 . .
KH1 H272 C27 . .
KH1 C28 C27 H281 .
KH1 H283 C28 . .
KH1 H282 C28 . .
KH1 H281 C28 . .
KH1 C24 C25 C23 .
KH1 H241 C24 . .
KH1 H242 C24 . .
KH1 C23 C24 C22 .
KH1 H231 C23 . .
KH1 H232 C23 . .
KH1 C22 C23 O4 .
KH1 H221 C22 . .
KH1 H222 C22 . .
KH1 O4 C22 C20 .
KH1 C20 O4 C17 .
KH1 H20 C20 . .
KH1 C21 C20 H211 .
KH1 H213 C21 . .
KH1 H212 C21 . .
KH1 H211 C21 . .
KH1 C17 C20 C16 .
KH1 H17 C17 . .
KH1 C13 C17 C12 .
KH1 C18 C13 H181 .
KH1 H183 C18 . .
KH1 H182 C18 . .
KH1 H181 C18 . .
KH1 C12 C13 C11 .
KH1 H121 C12 . .
KH1 H122 C12 . .
KH1 C11 C12 C9 .
KH1 H111 C11 . .
KH1 H112 C11 . .
KH1 C9 C11 HC91 .
KH1 HC92 C9 . .
KH1 HC91 C9 . .
KH1 C16 C17 C15 .
KH1 H161 C16 . .
KH1 H162 C16 . .
KH1 C15 C16 C14 .
KH1 H151 C15 . .
KH1 H152 C15 . .
KH1 C14 C15 C8 .
KH1 H14 C14 . .
KH1 C8 C14 C7 .
KH1 C7 C8 C6 .
KH1 HC7 C7 . .
KH1 C6 C7 C5 .
KH1 HC6 C6 . .
KH1 C5 C6 C4 .
KH1 C10 C5 C1 .
KH1 C19 C10 H191 .
KH1 H192 C19 . .
KH1 H191 C19 . .
KH1 C1 C10 O1 .
KH1 HC1 C1 . .
KH1 O1 C1 HO1 .
KH1 HO1 O1 . .
KH1 C4 C5 C3 .
KH1 HC41 C4 . .
KH1 HC42 C4 . .
KH1 C3 C4 O2 .
KH1 HC3 C3 . .
KH1 C2 C3 HC21 .
KH1 HC22 C2 . .
KH1 HC21 C2 . .
KH1 O2 C3 HO2 .
KH1 HO2 O2 . END
KH1 C1 C2 . ADD
KH1 C8 C9 . ADD
KH1 C13 C14 . 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
KH1 O2 C3 single 1.432 0.020
KH1 HO2 O2 single 0.967 0.020
KH1 C1 C2 single 1.524 0.020
KH1 C1 C10 single 1.500 0.020
KH1 O1 C1 single 1.432 0.020
KH1 HC1 C1 single 1.099 0.020
KH1 C2 C3 single 1.524 0.020
KH1 HC21 C2 single 1.092 0.020
KH1 HC22 C2 single 1.092 0.020
KH1 C3 C4 single 1.524 0.020
KH1 HC3 C3 single 1.099 0.020
KH1 C4 C5 single 1.510 0.020
KH1 HC41 C4 single 1.092 0.020
KH1 HC42 C4 single 1.092 0.020
KH1 C5 C6 double 1.340 0.020
KH1 C10 C5 single 1.460 0.020
KH1 C6 C7 single 1.460 0.020
KH1 HC6 C6 single 1.077 0.020
KH1 C7 C8 double 1.340 0.020
KH1 HC7 C7 single 1.077 0.020
KH1 C8 C9 single 1.510 0.020
KH1 C8 C14 single 1.500 0.020
KH1 C9 C11 single 1.524 0.020
KH1 HC91 C9 single 1.092 0.020
KH1 HC92 C9 single 1.092 0.020
KH1 C19 C10 double 1.320 0.020
KH1 C11 C12 single 1.524 0.020
KH1 H111 C11 single 1.092 0.020
KH1 H112 C11 single 1.092 0.020
KH1 C12 C13 single 1.524 0.020
KH1 H121 C12 single 1.092 0.020
KH1 H122 C12 single 1.092 0.020
KH1 C13 C14 single 1.524 0.020
KH1 C13 C17 single 1.524 0.020
KH1 C18 C13 single 1.524 0.020
KH1 C14 C15 single 1.524 0.020
KH1 H14 C14 single 1.099 0.020
KH1 C15 C16 single 1.524 0.020
KH1 H151 C15 single 1.092 0.020
KH1 H152 C15 single 1.092 0.020
KH1 C16 C17 single 1.524 0.020
KH1 H161 C16 single 1.092 0.020
KH1 H162 C16 single 1.092 0.020
KH1 C17 C20 single 1.524 0.020
KH1 H17 C17 single 1.099 0.020
KH1 H181 C18 single 1.059 0.020
KH1 H182 C18 single 1.059 0.020
KH1 H183 C18 single 1.059 0.020
KH1 H191 C19 single 1.077 0.020
KH1 H192 C19 single 1.077 0.020
KH1 HO1 O1 single 0.967 0.020
KH1 C20 O4 single 1.426 0.020
KH1 C21 C20 single 1.524 0.020
KH1 H20 C20 single 1.099 0.020
KH1 O4 C22 single 1.426 0.020
KH1 C22 C23 single 1.524 0.020
KH1 H221 C22 single 1.092 0.020
KH1 H222 C22 single 1.092 0.020
KH1 C23 C24 single 1.524 0.020
KH1 H231 C23 single 1.092 0.020
KH1 H232 C23 single 1.092 0.020
KH1 C25 O3 single 1.432 0.020
KH1 C26 C25 single 1.524 0.020
KH1 C27 C25 single 1.524 0.020
KH1 C24 C25 single 1.524 0.020
KH1 HO3 O3 single 0.967 0.020
KH1 C29 C26 single 1.513 0.020
KH1 H261 C26 single 1.092 0.020
KH1 H262 C26 single 1.092 0.020
KH1 C28 C27 single 1.513 0.020
KH1 H271 C27 single 1.092 0.020
KH1 H272 C27 single 1.092 0.020
KH1 H211 C21 single 1.059 0.020
KH1 H212 C21 single 1.059 0.020
KH1 H213 C21 single 1.059 0.020
KH1 H241 C24 single 1.092 0.020
KH1 H242 C24 single 1.092 0.020
KH1 H281 C28 single 1.059 0.020
KH1 H282 C28 single 1.059 0.020
KH1 H283 C28 single 1.059 0.020
KH1 H291 C29 single 1.059 0.020
KH1 H292 C29 single 1.059 0.020
KH1 H293 C29 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
KH1 HO3 O3 C25 109.470 3.000
KH1 O3 C25 C26 109.470 3.000
KH1 O3 C25 C27 109.470 3.000
KH1 O3 C25 C24 109.470 3.000
KH1 C26 C25 C27 111.000 3.000
KH1 C26 C25 C24 111.000 3.000
KH1 C27 C25 C24 111.000 3.000
KH1 C25 C26 H261 109.470 3.000
KH1 C25 C26 H262 109.470 3.000
KH1 C25 C26 C29 111.000 3.000
KH1 H261 C26 H262 107.900 3.000
KH1 H261 C26 C29 109.470 3.000
KH1 H262 C26 C29 109.470 3.000
KH1 C26 C29 H293 109.470 3.000
KH1 C26 C29 H292 109.470 3.000
KH1 C26 C29 H291 109.470 3.000
KH1 H293 C29 H292 109.470 3.000
KH1 H293 C29 H291 109.470 3.000
KH1 H292 C29 H291 109.470 3.000
KH1 C25 C27 H271 109.470 3.000
KH1 C25 C27 H272 109.470 3.000
KH1 C25 C27 C28 111.000 3.000
KH1 H271 C27 H272 107.900 3.000
KH1 H271 C27 C28 109.470 3.000
KH1 H272 C27 C28 109.470 3.000
KH1 C27 C28 H283 109.470 3.000
KH1 C27 C28 H282 109.470 3.000
KH1 C27 C28 H281 109.470 3.000
KH1 H283 C28 H282 109.470 3.000
KH1 H283 C28 H281 109.470 3.000
KH1 H282 C28 H281 109.470 3.000
KH1 C25 C24 H241 109.470 3.000
KH1 C25 C24 H242 109.470 3.000
KH1 C25 C24 C23 111.000 3.000
KH1 H241 C24 H242 107.900 3.000
KH1 H241 C24 C23 109.470 3.000
KH1 H242 C24 C23 109.470 3.000
KH1 C24 C23 H231 109.470 3.000
KH1 C24 C23 H232 109.470 3.000
KH1 C24 C23 C22 111.000 3.000
KH1 H231 C23 H232 107.900 3.000
KH1 H231 C23 C22 109.470 3.000
KH1 H232 C23 C22 109.470 3.000
KH1 C23 C22 H221 109.470 3.000
KH1 C23 C22 H222 109.470 3.000
KH1 C23 C22 O4 109.470 3.000
KH1 H221 C22 H222 107.900 3.000
KH1 H221 C22 O4 109.470 3.000
KH1 H222 C22 O4 109.470 3.000
KH1 C22 O4 C20 111.800 3.000
KH1 O4 C20 H20 109.470 3.000
KH1 O4 C20 C21 109.470 3.000
KH1 O4 C20 C17 109.470 3.000
KH1 H20 C20 C21 108.340 3.000
KH1 H20 C20 C17 108.340 3.000
KH1 C21 C20 C17 111.000 3.000
KH1 C20 C21 H213 109.470 3.000
KH1 C20 C21 H212 109.470 3.000
KH1 C20 C21 H211 109.470 3.000
KH1 H213 C21 H212 109.470 3.000
KH1 H213 C21 H211 109.470 3.000
KH1 H212 C21 H211 109.470 3.000
KH1 C20 C17 H17 108.340 3.000
KH1 C20 C17 C13 111.000 3.000
KH1 C20 C17 C16 111.000 3.000
KH1 H17 C17 C13 108.340 3.000
KH1 H17 C17 C16 108.340 3.000
KH1 C13 C17 C16 111.000 3.000
KH1 C17 C13 C18 111.000 3.000
KH1 C17 C13 C12 111.000 3.000
KH1 C17 C13 C14 111.000 3.000
KH1 C18 C13 C12 111.000 3.000
KH1 C18 C13 C14 111.000 3.000
KH1 C12 C13 C14 111.000 3.000
KH1 C13 C18 H183 109.470 3.000
KH1 C13 C18 H182 109.470 3.000
KH1 C13 C18 H181 109.470 3.000
KH1 H183 C18 H182 109.470 3.000
KH1 H183 C18 H181 109.470 3.000
KH1 H182 C18 H181 109.470 3.000
KH1 C13 C12 H121 109.470 3.000
KH1 C13 C12 H122 109.470 3.000
KH1 C13 C12 C11 111.000 3.000
KH1 H121 C12 H122 107.900 3.000
KH1 H121 C12 C11 109.470 3.000
KH1 H122 C12 C11 109.470 3.000
KH1 C12 C11 H111 109.470 3.000
KH1 C12 C11 H112 109.470 3.000
KH1 C12 C11 C9 111.000 3.000
KH1 H111 C11 H112 107.900 3.000
KH1 H111 C11 C9 109.470 3.000
KH1 H112 C11 C9 109.470 3.000
KH1 C11 C9 HC92 109.470 3.000
KH1 C11 C9 HC91 109.470 3.000
KH1 C11 C9 C8 109.470 3.000
KH1 HC92 C9 HC91 107.900 3.000
KH1 HC92 C9 C8 109.470 3.000
KH1 HC91 C9 C8 109.470 3.000
KH1 C17 C16 H161 109.470 3.000
KH1 C17 C16 H162 109.470 3.000
KH1 C17 C16 C15 111.000 3.000
KH1 H161 C16 H162 107.900 3.000
KH1 H161 C16 C15 109.470 3.000
KH1 H162 C16 C15 109.470 3.000
KH1 C16 C15 H151 109.470 3.000
KH1 C16 C15 H152 109.470 3.000
KH1 C16 C15 C14 111.000 3.000
KH1 H151 C15 H152 107.900 3.000
KH1 H151 C15 C14 109.470 3.000
KH1 H152 C15 C14 109.470 3.000
KH1 C15 C14 H14 108.340 3.000
KH1 C15 C14 C8 109.470 3.000
KH1 C15 C14 C13 111.000 3.000
KH1 H14 C14 C8 108.810 3.000
KH1 H14 C14 C13 108.340 3.000
KH1 C8 C14 C13 109.470 3.000
KH1 C14 C8 C7 120.000 3.000
KH1 C14 C8 C9 120.000 3.000
KH1 C7 C8 C9 120.000 3.000
KH1 C8 C7 HC7 120.000 3.000
KH1 C8 C7 C6 120.000 3.000
KH1 HC7 C7 C6 120.000 3.000
KH1 C7 C6 HC6 120.000 3.000
KH1 C7 C6 C5 120.000 3.000
KH1 HC6 C6 C5 120.000 3.000
KH1 C6 C5 C10 120.000 3.000
KH1 C6 C5 C4 120.000 3.000
KH1 C10 C5 C4 120.000 3.000
KH1 C5 C10 C19 120.000 3.000
KH1 C5 C10 C1 120.000 3.000
KH1 C19 C10 C1 120.000 3.000
KH1 C10 C19 H192 120.000 3.000
KH1 C10 C19 H191 120.000 3.000
KH1 H192 C19 H191 120.000 3.000
KH1 C10 C1 HC1 108.810 3.000
KH1 C10 C1 O1 109.470 3.000
KH1 C10 C1 C2 109.470 3.000
KH1 HC1 C1 O1 109.470 3.000
KH1 HC1 C1 C2 108.340 3.000
KH1 O1 C1 C2 109.470 3.000
KH1 C1 O1 HO1 109.470 3.000
KH1 C5 C4 HC41 109.470 3.000
KH1 C5 C4 HC42 109.470 3.000
KH1 C5 C4 C3 109.470 3.000
KH1 HC41 C4 HC42 107.900 3.000
KH1 HC41 C4 C3 109.470 3.000
KH1 HC42 C4 C3 109.470 3.000
KH1 C4 C3 HC3 108.340 3.000
KH1 C4 C3 C2 109.470 3.000
KH1 C4 C3 O2 109.470 3.000
KH1 HC3 C3 C2 108.340 3.000
KH1 HC3 C3 O2 109.470 3.000
KH1 C2 C3 O2 109.470 3.000
KH1 C3 C2 HC22 109.470 3.000
KH1 C3 C2 HC21 109.470 3.000
KH1 C3 C2 C1 111.000 3.000
KH1 HC22 C2 HC21 107.900 3.000
KH1 HC22 C2 C1 109.470 3.000
KH1 HC21 C2 C1 109.470 3.000
KH1 C3 O2 HO2 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
KH1 var_1 HO3 O3 C25 C24 60.029 20.000 1
KH1 var_2 O3 C25 C26 C29 -61.190 20.000 1
KH1 var_3 C25 C26 C29 H291 174.127 20.000 3
KH1 var_4 O3 C25 C27 C28 -59.964 20.000 1
KH1 var_5 C25 C27 C28 H281 179.925 20.000 3
KH1 var_6 O3 C25 C24 C23 -64.311 20.000 1
KH1 var_7 C25 C24 C23 C22 174.860 20.000 3
KH1 var_8 C24 C23 C22 O4 -179.973 20.000 3
KH1 var_9 C23 C22 O4 C20 -179.986 20.000 1
KH1 var_10 C22 O4 C20 C17 149.986 20.000 1
KH1 var_11 O4 C20 C21 H211 -60.011 20.000 3
KH1 var_12 O4 C20 C17 C16 -177.188 20.000 3
KH1 var_13 C20 C17 C13 C12 90.000 20.000 1
KH1 var_14 C17 C13 C14 C15 60.000 20.000 1
KH1 var_15 C17 C13 C18 H181 -168.958 20.000 1
KH1 var_16 C17 C13 C12 C11 180.000 20.000 1
KH1 var_17 C13 C12 C11 C9 -60.000 20.000 3
KH1 var_18 C12 C11 C9 C8 60.000 20.000 3
KH1 var_19 C20 C17 C16 C15 120.000 20.000 3
KH1 var_20 C17 C16 C15 C14 30.000 20.000 3
KH1 var_21 C16 C15 C14 C8 -150.000 20.000 3
KH1 var_22 C15 C14 C8 C7 0.000 20.000 3
KH1 var_23 C14 C8 C9 C11 -60.000 20.000 3
KH1 CONST_1 C14 C8 C7 C6 179.965 0.000 0
KH1 var_24 C8 C7 C6 C5 179.985 20.000 1
KH1 CONST_2 C7 C6 C5 C4 -179.989 0.000 0
KH1 var_25 C6 C5 C10 C1 150.000 20.000 1
KH1 CONST_3 C5 C10 C19 H191 -0.342 0.000 0
KH1 var_26 C5 C10 C1 O1 -60.000 20.000 3
KH1 var_27 C10 C1 C2 C3 -60.000 20.000 3
KH1 var_28 C10 C1 O1 HO1 -61.023 20.000 1
KH1 var_29 C6 C5 C4 C3 -120.000 20.000 3
KH1 var_30 C5 C4 C3 O2 180.000 20.000 3
KH1 var_31 C4 C3 C2 C1 60.000 20.000 3
KH1 var_32 C4 C3 O2 HO2 -59.988 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
KH1 chir_01 C1 C2 C10 O1 negativ
KH1 chir_02 C3 O2 C2 C4 negativ
KH1 chir_03 C13 C12 C14 C17 negativ
KH1 chir_04 C14 C8 C13 C15 negativ
KH1 chir_05 C17 C13 C16 C20 positiv
KH1 chir_06 C20 C17 O4 C21 positiv
KH1 chir_07 C25 O3 C26 C27 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
KH1 plan-1 C5 0.020
KH1 plan-1 C4 0.020
KH1 plan-1 C6 0.020
KH1 plan-1 C10 0.020
KH1 plan-1 C7 0.020
KH1 plan-1 HC6 0.020
KH1 plan-1 HC7 0.020
KH1 plan-2 C7 0.020
KH1 plan-2 C6 0.020
KH1 plan-2 C8 0.020
KH1 plan-2 HC7 0.020
KH1 plan-2 C9 0.020
KH1 plan-2 C14 0.020
KH1 plan-2 HC6 0.020
KH1 plan-3 C10 0.020
KH1 plan-3 C1 0.020
KH1 plan-3 C5 0.020
KH1 plan-3 C19 0.020
KH1 plan-3 H191 0.020
KH1 plan-3 H192 0.020
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