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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
CHO CHO 'GLYCOCHENODEOXYCHOLIC ACID ' non-polymer 74 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CHO
#
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
CHO OT2 O OC -0.500 0.000 0.000 0.000
CHO C27 C C 0.000 -1.010 -0.727 -0.131
CHO OT1 O OC -0.500 -1.253 -1.712 0.601
CHO C26 C CH2 0.000 -1.847 -0.235 -1.271
CHO H261 H H 0.000 -1.274 -0.282 -2.200
CHO H262 H H 0.000 -2.157 0.795 -1.087
CHO N25 N NH1 0.000 -3.016 -1.079 -1.382
CHO HN H H 0.000 -2.964 -1.896 -1.973
CHO C24 C C 0.000 -4.205 -0.819 -0.715
CHO O24 O O 0.000 -4.404 0.135 0.032
CHO C23 C CH2 0.000 -5.254 -1.877 -1.014
CHO H231 H H 0.000 -4.855 -2.844 -0.702
CHO H232 H H 0.000 -5.425 -1.885 -2.092
CHO C22 C CH2 0.000 -6.573 -1.610 -0.289
CHO H221 H H 0.000 -6.904 -0.607 -0.569
CHO H222 H H 0.000 -6.369 -1.638 0.783
CHO C20 C CH1 0.000 -7.676 -2.631 -0.631
CHO H20 H H 0.000 -7.834 -2.614 -1.719
CHO C21 C CH3 0.000 -7.208 -4.037 -0.238
CHO H213 H H 0.000 -7.913 -4.474 0.423
CHO H212 H H 0.000 -7.121 -4.638 -1.106
CHO H211 H H 0.000 -6.266 -3.976 0.244
CHO C17 C CH1 0.000 -9.002 -2.316 0.047
CHO H17 H H 0.000 -8.828 -2.304 1.132
CHO C16 C CH2 0.000 -9.568 -0.936 -0.354
CHO H161 H H 0.000 -9.264 -0.667 -1.368
CHO H162 H H 0.000 -9.238 -0.160 0.341
CHO C15 C CH2 0.000 -11.101 -1.064 -0.293
CHO H151 H H 0.000 -11.552 -1.023 -1.287
CHO H152 H H 0.000 -11.549 -0.297 0.341
CHO C14 C CH1 0.000 -11.344 -2.442 0.322
CHO H14 H H 0.000 -11.170 -2.338 1.403
CHO C8 C CH1 0.000 -12.714 -3.130 0.161
CHO H8 H H 0.000 -12.873 -3.338 -0.906
CHO C7 C CH1 0.000 -13.876 -2.249 0.662
CHO H7 H H 0.000 -13.657 -1.914 1.686
CHO O7 O OH1 0.000 -14.012 -1.107 -0.183
CHO HO7 H H 0.000 -13.392 -1.178 -0.922
CHO C6 C CH2 0.000 -15.213 -2.989 0.653
CHO H62 H H 0.000 -15.484 -3.157 -0.392
CHO H61 H H 0.000 -15.951 -2.332 1.118
CHO C13 C CT 0.000 -10.174 -3.288 -0.233
CHO C18 C CH3 0.000 -10.287 -3.604 -1.746
CHO H183 H H 0.000 -9.795 -2.850 -2.307
CHO H182 H H 0.000 -9.837 -4.542 -1.951
CHO H181 H H 0.000 -11.309 -3.638 -2.029
CHO C12 C CH2 0.000 -10.114 -4.596 0.565
CHO H121 H H 0.000 -9.875 -4.355 1.603
CHO H122 H H 0.000 -9.320 -5.218 0.145
CHO C11 C CH2 0.000 -11.448 -5.357 0.508
CHO H111 H H 0.000 -11.361 -6.219 1.174
CHO H112 H H 0.000 -11.582 -5.705 -0.518
CHO C9 C CH1 0.000 -12.668 -4.496 0.929
CHO H9 H H 0.000 -12.509 -4.243 1.987
CHO C10 C CT 0.000 -14.042 -5.263 0.870
CHO C1 C CH2 0.000 -14.039 -6.561 1.731
CHO H12 H H 0.000 -13.186 -7.160 1.406
CHO H11 H H 0.000 -14.964 -7.096 1.509
CHO C19 C CH3 0.000 -14.366 -5.708 -0.580
CHO H193 H H 0.000 -14.007 -4.984 -1.266
CHO H192 H H 0.000 -13.900 -6.640 -0.782
CHO H191 H H 0.000 -15.415 -5.810 -0.698
CHO C5 C CH1 0.000 -15.182 -4.330 1.395
CHO H5 H H 0.000 -16.135 -4.837 1.190
CHO C4 C CH2 0.000 -15.110 -4.097 2.918
CHO H41 H H 0.000 -15.988 -3.518 3.212
CHO H42 H H 0.000 -14.208 -3.519 3.128
CHO C3 C CH1 0.000 -15.074 -5.405 3.705
CHO H3 H H 0.000 -16.031 -5.929 3.574
CHO O3 O OH1 0.000 -14.883 -5.127 5.088
CHO HO3 H H 0.000 -14.170 -4.483 5.189
CHO C2 C CH2 0.000 -13.943 -6.308 3.231
CHO H22 H H 0.000 -14.007 -7.258 3.766
CHO H21 H H 0.000 -12.991 -5.826 3.460
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
CHO OT2 n/a C27 START
CHO C27 OT2 C26 .
CHO OT1 C27 . .
CHO C26 C27 N25 .
CHO H261 C26 . .
CHO H262 C26 . .
CHO N25 C26 C24 .
CHO HN N25 . .
CHO C24 N25 C23 .
CHO O24 C24 . .
CHO C23 C24 C22 .
CHO H231 C23 . .
CHO H232 C23 . .
CHO C22 C23 C20 .
CHO H221 C22 . .
CHO H222 C22 . .
CHO C20 C22 C17 .
CHO H20 C20 . .
CHO C21 C20 H211 .
CHO H213 C21 . .
CHO H212 C21 . .
CHO H211 C21 . .
CHO C17 C20 C13 .
CHO H17 C17 . .
CHO C16 C17 C15 .
CHO H161 C16 . .
CHO H162 C16 . .
CHO C15 C16 C14 .
CHO H151 C15 . .
CHO H152 C15 . .
CHO C14 C15 C8 .
CHO H14 C14 . .
CHO C8 C14 C7 .
CHO H8 C8 . .
CHO C7 C8 C6 .
CHO H7 C7 . .
CHO O7 C7 HO7 .
CHO HO7 O7 . .
CHO C6 C7 H61 .
CHO H62 C6 . .
CHO H61 C6 . .
CHO C13 C17 C12 .
CHO C18 C13 H181 .
CHO H183 C18 . .
CHO H182 C18 . .
CHO H181 C18 . .
CHO C12 C13 C11 .
CHO H121 C12 . .
CHO H122 C12 . .
CHO C11 C12 C9 .
CHO H111 C11 . .
CHO H112 C11 . .
CHO C9 C11 C10 .
CHO H9 C9 . .
CHO C10 C9 C5 .
CHO C1 C10 H11 .
CHO H12 C1 . .
CHO H11 C1 . .
CHO C19 C10 H191 .
CHO H193 C19 . .
CHO H192 C19 . .
CHO H191 C19 . .
CHO C5 C10 C4 .
CHO H5 C5 . .
CHO C4 C5 C3 .
CHO H41 C4 . .
CHO H42 C4 . .
CHO C3 C4 C2 .
CHO H3 C3 . .
CHO O3 C3 HO3 .
CHO HO3 O3 . .
CHO C2 C3 H21 .
CHO H22 C2 . .
CHO H21 C2 . END
CHO C1 C2 . ADD
CHO C5 C6 . ADD
CHO C8 C9 . ADD
CHO 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
CHO C1 C2 single 1.524 0.020
CHO C1 C10 single 1.524 0.020
CHO H11 C1 single 1.092 0.020
CHO H12 C1 single 1.092 0.020
CHO C2 C3 single 1.524 0.020
CHO H21 C2 single 1.092 0.020
CHO H22 C2 single 1.092 0.020
CHO O3 C3 single 1.432 0.020
CHO C3 C4 single 1.524 0.020
CHO H3 C3 single 1.099 0.020
CHO HO3 O3 single 0.967 0.020
CHO C4 C5 single 1.524 0.020
CHO H41 C4 single 1.092 0.020
CHO H42 C4 single 1.092 0.020
CHO C5 C6 single 1.524 0.020
CHO C5 C10 single 1.524 0.020
CHO H5 C5 single 1.099 0.020
CHO C6 C7 single 1.524 0.020
CHO H61 C6 single 1.092 0.020
CHO H62 C6 single 1.092 0.020
CHO O7 C7 single 1.432 0.020
CHO C7 C8 single 1.524 0.020
CHO H7 C7 single 1.099 0.020
CHO HO7 O7 single 0.967 0.020
CHO C8 C9 single 1.524 0.020
CHO C8 C14 single 1.524 0.020
CHO H8 C8 single 1.099 0.020
CHO C10 C9 single 1.524 0.020
CHO C9 C11 single 1.524 0.020
CHO H9 C9 single 1.099 0.020
CHO C19 C10 single 1.524 0.020
CHO C11 C12 single 1.524 0.020
CHO H111 C11 single 1.092 0.020
CHO H112 C11 single 1.092 0.020
CHO C12 C13 single 1.524 0.020
CHO H121 C12 single 1.092 0.020
CHO H122 C12 single 1.092 0.020
CHO C13 C14 single 1.524 0.020
CHO C13 C17 single 1.524 0.020
CHO C18 C13 single 1.524 0.020
CHO C14 C15 single 1.524 0.020
CHO H14 C14 single 1.099 0.020
CHO C15 C16 single 1.524 0.020
CHO H151 C15 single 1.092 0.020
CHO H152 C15 single 1.092 0.020
CHO C16 C17 single 1.524 0.020
CHO H161 C16 single 1.092 0.020
CHO H162 C16 single 1.092 0.020
CHO C17 C20 single 1.524 0.020
CHO H17 C17 single 1.099 0.020
CHO H181 C18 single 1.059 0.020
CHO H182 C18 single 1.059 0.020
CHO H183 C18 single 1.059 0.020
CHO H191 C19 single 1.059 0.020
CHO H192 C19 single 1.059 0.020
CHO H193 C19 single 1.059 0.020
CHO C21 C20 single 1.524 0.020
CHO C20 C22 single 1.524 0.020
CHO H20 C20 single 1.099 0.020
CHO H211 C21 single 1.059 0.020
CHO H212 C21 single 1.059 0.020
CHO H213 C21 single 1.059 0.020
CHO C22 C23 single 1.524 0.020
CHO H221 C22 single 1.092 0.020
CHO H222 C22 single 1.092 0.020
CHO C23 C24 single 1.510 0.020
CHO H231 C23 single 1.092 0.020
CHO H232 C23 single 1.092 0.020
CHO O24 C24 double 1.220 0.020
CHO C24 N25 single 1.330 0.020
CHO N25 C26 single 1.450 0.020
CHO HN N25 single 1.010 0.020
CHO C26 C27 single 1.510 0.020
CHO H261 C26 single 1.092 0.020
CHO H262 C26 single 1.092 0.020
CHO OT1 C27 deloc 1.250 0.020
CHO C27 OT2 deloc 1.250 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
CHO OT2 C27 OT1 123.000 3.000
CHO OT2 C27 C26 118.500 3.000
CHO OT1 C27 C26 118.500 3.000
CHO C27 C26 H261 109.470 3.000
CHO C27 C26 H262 109.470 3.000
CHO C27 C26 N25 111.600 3.000
CHO H261 C26 H262 107.900 3.000
CHO H261 C26 N25 109.470 3.000
CHO H262 C26 N25 109.470 3.000
CHO C26 N25 HN 118.500 3.000
CHO C26 N25 C24 121.500 3.000
CHO HN N25 C24 120.000 3.000
CHO N25 C24 O24 123.000 3.000
CHO N25 C24 C23 116.500 3.000
CHO O24 C24 C23 120.500 3.000
CHO C24 C23 H231 109.470 3.000
CHO C24 C23 H232 109.470 3.000
CHO C24 C23 C22 109.470 3.000
CHO H231 C23 H232 107.900 3.000
CHO H231 C23 C22 109.470 3.000
CHO H232 C23 C22 109.470 3.000
CHO C23 C22 H221 109.470 3.000
CHO C23 C22 H222 109.470 3.000
CHO C23 C22 C20 111.000 3.000
CHO H221 C22 H222 107.900 3.000
CHO H221 C22 C20 109.470 3.000
CHO H222 C22 C20 109.470 3.000
CHO C22 C20 H20 108.340 3.000
CHO C22 C20 C21 111.000 3.000
CHO C22 C20 C17 111.000 3.000
CHO H20 C20 C21 108.340 3.000
CHO H20 C20 C17 108.340 3.000
CHO C21 C20 C17 111.000 3.000
CHO C20 C21 H213 109.470 3.000
CHO C20 C21 H212 109.470 3.000
CHO C20 C21 H211 109.470 3.000
CHO H213 C21 H212 109.470 3.000
CHO H213 C21 H211 109.470 3.000
CHO H212 C21 H211 109.470 3.000
CHO C20 C17 H17 108.340 3.000
CHO C20 C17 C16 111.000 3.000
CHO C20 C17 C13 111.000 3.000
CHO H17 C17 C16 108.340 3.000
CHO H17 C17 C13 108.340 3.000
CHO C16 C17 C13 111.000 3.000
CHO C17 C16 H161 109.470 3.000
CHO C17 C16 H162 109.470 3.000
CHO C17 C16 C15 111.000 3.000
CHO H161 C16 H162 107.900 3.000
CHO H161 C16 C15 109.470 3.000
CHO H162 C16 C15 109.470 3.000
CHO C16 C15 H151 109.470 3.000
CHO C16 C15 H152 109.470 3.000
CHO C16 C15 C14 111.000 3.000
CHO H151 C15 H152 107.900 3.000
CHO H151 C15 C14 109.470 3.000
CHO H152 C15 C14 109.470 3.000
CHO C15 C14 H14 108.340 3.000
CHO C15 C14 C8 111.000 3.000
CHO C15 C14 C13 111.000 3.000
CHO H14 C14 C8 108.340 3.000
CHO H14 C14 C13 108.340 3.000
CHO C8 C14 C13 111.000 3.000
CHO C14 C8 H8 108.340 3.000
CHO C14 C8 C7 111.000 3.000
CHO C14 C8 C9 111.000 3.000
CHO H8 C8 C7 108.340 3.000
CHO H8 C8 C9 108.340 3.000
CHO C7 C8 C9 111.000 3.000
CHO C8 C7 H7 108.340 3.000
CHO C8 C7 O7 109.470 3.000
CHO C8 C7 C6 111.000 3.000
CHO H7 C7 O7 109.470 3.000
CHO H7 C7 C6 108.340 3.000
CHO O7 C7 C6 109.470 3.000
CHO C7 O7 HO7 109.470 3.000
CHO C7 C6 H62 109.470 3.000
CHO C7 C6 H61 109.470 3.000
CHO C7 C6 C5 111.000 3.000
CHO H62 C6 H61 107.900 3.000
CHO H62 C6 C5 109.470 3.000
CHO H61 C6 C5 109.470 3.000
CHO C17 C13 C18 111.000 3.000
CHO C17 C13 C12 111.000 3.000
CHO C17 C13 C14 111.000 3.000
CHO C18 C13 C12 111.000 3.000
CHO C18 C13 C14 111.000 3.000
CHO C12 C13 C14 111.000 3.000
CHO C13 C18 H183 109.470 3.000
CHO C13 C18 H182 109.470 3.000
CHO C13 C18 H181 109.470 3.000
CHO H183 C18 H182 109.470 3.000
CHO H183 C18 H181 109.470 3.000
CHO H182 C18 H181 109.470 3.000
CHO C13 C12 H121 109.470 3.000
CHO C13 C12 H122 109.470 3.000
CHO C13 C12 C11 111.000 3.000
CHO H121 C12 H122 107.900 3.000
CHO H121 C12 C11 109.470 3.000
CHO H122 C12 C11 109.470 3.000
CHO C12 C11 H111 109.470 3.000
CHO C12 C11 H112 109.470 3.000
CHO C12 C11 C9 111.000 3.000
CHO H111 C11 H112 107.900 3.000
CHO H111 C11 C9 109.470 3.000
CHO H112 C11 C9 109.470 3.000
CHO C11 C9 H9 108.340 3.000
CHO C11 C9 C10 111.000 3.000
CHO C11 C9 C8 111.000 3.000
CHO H9 C9 C10 108.340 3.000
CHO H9 C9 C8 108.340 3.000
CHO C10 C9 C8 111.000 3.000
CHO C9 C10 C1 111.000 3.000
CHO C9 C10 C19 111.000 3.000
CHO C9 C10 C5 111.000 3.000
CHO C1 C10 C19 111.000 3.000
CHO C1 C10 C5 111.000 3.000
CHO C19 C10 C5 111.000 3.000
CHO C10 C1 H12 109.470 3.000
CHO C10 C1 H11 109.470 3.000
CHO C10 C1 C2 111.000 3.000
CHO H12 C1 H11 107.900 3.000
CHO H12 C1 C2 109.470 3.000
CHO H11 C1 C2 109.470 3.000
CHO C10 C19 H193 109.470 3.000
CHO C10 C19 H192 109.470 3.000
CHO C10 C19 H191 109.470 3.000
CHO H193 C19 H192 109.470 3.000
CHO H193 C19 H191 109.470 3.000
CHO H192 C19 H191 109.470 3.000
CHO C10 C5 H5 108.340 3.000
CHO C10 C5 C4 111.000 3.000
CHO C10 C5 C6 111.000 3.000
CHO H5 C5 C4 108.340 3.000
CHO H5 C5 C6 108.340 3.000
CHO C4 C5 C6 109.470 3.000
CHO C5 C4 H41 109.470 3.000
CHO C5 C4 H42 109.470 3.000
CHO C5 C4 C3 111.000 3.000
CHO H41 C4 H42 107.900 3.000
CHO H41 C4 C3 109.470 3.000
CHO H42 C4 C3 109.470 3.000
CHO C4 C3 H3 108.340 3.000
CHO C4 C3 O3 109.470 3.000
CHO C4 C3 C2 109.470 3.000
CHO H3 C3 O3 109.470 3.000
CHO H3 C3 C2 108.340 3.000
CHO O3 C3 C2 109.470 3.000
CHO C3 O3 HO3 109.470 3.000
CHO C3 C2 H22 109.470 3.000
CHO C3 C2 H21 109.470 3.000
CHO C3 C2 C1 111.000 3.000
CHO H22 C2 H21 107.900 3.000
CHO H22 C2 C1 109.470 3.000
CHO H21 C2 C1 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
CHO var_1 OT2 C27 C26 N25 -178.979 20.000 3
CHO var_2 C27 C26 N25 C24 90.015 20.000 3
CHO CONST_1 C26 N25 C24 C23 180.000 0.000 0
CHO var_3 N25 C24 C23 C22 -179.981 20.000 3
CHO var_4 C24 C23 C22 C20 177.145 20.000 3
CHO var_5 C23 C22 C20 C17 -177.337 20.000 3
CHO var_6 C22 C20 C21 H211 4.156 20.000 3
CHO var_7 C22 C20 C17 C13 -179.890 20.000 3
CHO var_8 C20 C17 C16 C15 150.000 20.000 3
CHO var_9 C17 C16 C15 C14 0.000 20.000 3
CHO var_10 C16 C15 C14 C8 -150.000 20.000 3
CHO var_11 C15 C14 C8 C7 -60.000 20.000 3
CHO var_12 C14 C8 C9 C11 -60.000 20.000 3
CHO var_13 C14 C8 C7 C6 180.000 20.000 3
CHO var_14 C8 C7 O7 HO7 4.503 20.000 1
CHO var_15 C8 C7 C6 C5 60.000 20.000 3
CHO var_16 C20 C17 C13 C12 90.000 20.000 1
CHO var_17 C17 C13 C14 C15 60.000 20.000 1
CHO var_18 C17 C13 C18 H181 -140.373 20.000 1
CHO var_19 C17 C13 C12 C11 180.000 20.000 1
CHO var_20 C13 C12 C11 C9 -60.000 20.000 3
CHO var_21 C12 C11 C9 C10 180.000 20.000 3
CHO var_22 C11 C9 C10 C5 180.000 20.000 1
CHO var_23 C9 C10 C1 C2 60.000 20.000 1
CHO var_24 C10 C1 C2 C3 60.000 20.000 3
CHO var_25 C9 C10 C19 H191 -154.442 20.000 1
CHO var_26 C9 C10 C5 C4 -60.000 20.000 1
CHO var_27 C10 C5 C6 C7 -60.000 20.000 3
CHO var_28 C10 C5 C4 C3 -60.000 20.000 3
CHO var_29 C5 C4 C3 C2 60.000 20.000 3
CHO var_30 C4 C3 O3 HO3 -46.587 20.000 1
CHO var_31 C4 C3 C2 C1 -60.000 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
CHO chir_01 C3 C2 O3 C4 negativ
CHO chir_02 C5 C4 C6 C10 negativ
CHO chir_03 C7 C6 O7 C8 positiv
CHO chir_04 C8 C7 C9 C14 positiv
CHO chir_05 C9 C8 C10 C11 negativ
CHO chir_06 C10 C1 C5 C9 negativ
CHO chir_07 C13 C12 C14 C17 negativ
CHO chir_08 C14 C8 C13 C15 negativ
CHO chir_09 C17 C13 C16 C20 positiv
CHO chir_10 C20 C17 C21 C22 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
CHO plan-1 C24 0.020
CHO plan-1 C23 0.020
CHO plan-1 O24 0.020
CHO plan-1 N25 0.020
CHO plan-1 HN 0.020
CHO plan-2 N25 0.020
CHO plan-2 C24 0.020
CHO plan-2 C26 0.020
CHO plan-2 HN 0.020
CHO plan-3 C27 0.020
CHO plan-3 C26 0.020
CHO plan-3 OT1 0.020
CHO plan-3 OT2 0.020
# ------------------------------------------------------
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