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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
C33 C33 '2ALPHA-PROPYL-1ALPHA,25-DIHYDROXYVIT' non-polymer 83 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C33
#
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
C33 O25 O OH1 0.000 0.000 0.000 0.000
C33 H25 H H 0.000 0.804 -0.054 0.534
C33 C25 C CT 0.000 0.046 1.175 -0.812
C33 C27 C CH3 0.000 1.267 1.113 -1.731
C33 H273 H H 0.000 2.149 1.055 -1.146
C33 H272 H H 0.000 1.201 0.257 -2.352
C33 H271 H H 0.000 1.302 1.983 -2.334
C33 C26 C CH3 0.000 0.145 2.411 0.085
C33 H263 H H 0.000 1.026 2.354 0.670
C33 H262 H H 0.000 0.178 3.283 -0.516
C33 H261 H H 0.000 -0.700 2.455 0.722
C33 C24 C CH2 0.000 -1.226 1.260 -1.658
C33 H241 H H 0.000 -1.343 0.338 -2.233
C33 H242 H H 0.000 -1.152 2.107 -2.343
C33 C23 C CH2 0.000 -2.436 1.448 -0.741
C33 H231 H H 0.000 -2.317 2.369 -0.167
C33 H232 H H 0.000 -2.508 0.600 -0.057
C33 C22 C CH2 0.000 -3.708 1.533 -1.587
C33 H221 H H 0.000 -3.825 0.611 -2.161
C33 H222 H H 0.000 -3.633 2.380 -2.272
C33 C20 C CH1 0.000 -4.919 1.721 -0.670
C33 H20 H H 0.000 -4.942 0.915 0.076
C33 C21 C CH3 0.000 -4.815 3.071 0.041
C33 H213 H H 0.000 -3.928 3.100 0.619
C33 H212 H H 0.000 -4.793 3.849 -0.677
C33 H211 H H 0.000 -5.653 3.202 0.676
C33 C17 C CH1 0.000 -6.201 1.681 -1.505
C33 H17 H H 0.000 -6.176 2.458 -2.281
C33 C16 C CH2 0.000 -6.384 0.283 -2.149
C33 H161 H H 0.000 -5.600 -0.404 -1.823
C33 H162 H H 0.000 -6.376 0.350 -3.239
C33 C15 C CH2 0.000 -7.767 -0.242 -1.671
C33 H151 H H 0.000 -7.701 -0.858 -0.772
C33 H152 H H 0.000 -8.305 -0.790 -2.447
C33 C14 C CH1 0.000 -8.511 1.052 -1.351
C33 H14 H H 0.000 -8.824 1.563 -2.272
C33 C13 C CT 0.000 -7.418 1.866 -0.611
C33 C18 C CH3 0.000 -7.149 1.220 0.749
C33 H183 H H 0.000 -6.788 0.234 0.607
C33 H182 H H 0.000 -6.425 1.788 1.274
C33 H181 H H 0.000 -8.047 1.188 1.310
C33 C12 C CH2 0.000 -7.949 3.265 -0.403
C33 H121 H H 0.000 -8.314 3.677 -1.346
C33 H122 H H 0.000 -7.166 3.913 -0.003
C33 C11 C CH2 0.000 -9.108 3.176 0.604
C33 H111 H H 0.000 -9.503 4.182 0.761
C33 H112 H H 0.000 -8.714 2.790 1.546
C33 C9 C CH2 0.000 -10.224 2.261 0.104
C33 H91 H H 0.000 -10.749 2.760 -0.714
C33 H92 H H 0.000 -10.922 2.077 0.924
C33 C8 C C 0.000 -9.655 0.938 -0.388
C33 C7 C C1 0.000 -10.137 -0.239 0.011
C33 H7 H H 0.000 -9.705 -1.152 -0.362
C33 C6 C C1 0.000 -11.252 -0.290 0.958
C33 H6 H H 0.000 -11.684 0.623 1.331
C33 C5 C C 0.000 -11.740 -1.482 1.363
C33 C4 C CH2 0.000 -11.159 -2.789 0.861
C33 H41 H H 0.000 -10.578 -3.268 1.652
C33 H42 H H 0.000 -10.516 -2.605 -0.002
C33 C3 C CH1 0.000 -12.318 -3.705 0.451
C33 H3 H H 0.000 -12.876 -3.241 -0.374
C33 O3 O OH1 0.000 -11.796 -4.964 0.022
C33 HO3 H H 0.000 -11.204 -4.828 -0.730
C33 C2 C CH1 0.000 -13.255 -3.920 1.639
C33 H2 H H 0.000 -12.675 -4.282 2.500
C33 C28 C CH2 0.000 -14.316 -4.957 1.269
C33 H281 H H 0.000 -13.826 -5.870 0.925
C33 H282 H H 0.000 -14.948 -4.561 0.472
C33 C29 C CH2 0.000 -15.176 -5.268 2.496
C33 H291 H H 0.000 -15.663 -4.354 2.840
C33 H292 H H 0.000 -14.542 -5.663 3.293
C33 C30 C CH3 0.000 -16.237 -6.306 2.126
C33 H303 H H 0.000 -15.766 -7.194 1.792
C33 H302 H H 0.000 -16.834 -6.524 2.975
C33 H301 H H 0.000 -16.854 -5.924 1.353
C33 C1 C CH1 0.000 -13.939 -2.599 2.006
C33 H1 H H 0.000 -14.577 -2.745 2.888
C33 O1 O OH1 0.000 -14.733 -2.145 0.909
C33 HO1 H H 0.000 -15.149 -1.303 1.140
C33 C10 C C 0.000 -12.865 -1.576 2.316
C33 C19 C C2 0.000 -12.933 -0.796 3.395
C33 H192 H H 0.000 -13.766 -0.882 4.077
C33 H191 H H 0.000 -12.155 -0.074 3.594
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
C33 O25 n/a C25 START
C33 H25 O25 . .
C33 C25 O25 C24 .
C33 C27 C25 H271 .
C33 H273 C27 . .
C33 H272 C27 . .
C33 H271 C27 . .
C33 C26 C25 H261 .
C33 H263 C26 . .
C33 H262 C26 . .
C33 H261 C26 . .
C33 C24 C25 C23 .
C33 H241 C24 . .
C33 H242 C24 . .
C33 C23 C24 C22 .
C33 H231 C23 . .
C33 H232 C23 . .
C33 C22 C23 C20 .
C33 H221 C22 . .
C33 H222 C22 . .
C33 C20 C22 C17 .
C33 H20 C20 . .
C33 C21 C20 H211 .
C33 H213 C21 . .
C33 H212 C21 . .
C33 H211 C21 . .
C33 C17 C20 C13 .
C33 H17 C17 . .
C33 C16 C17 C15 .
C33 H161 C16 . .
C33 H162 C16 . .
C33 C15 C16 C14 .
C33 H151 C15 . .
C33 H152 C15 . .
C33 C14 C15 H14 .
C33 H14 C14 . .
C33 C13 C17 C12 .
C33 C18 C13 H181 .
C33 H183 C18 . .
C33 H182 C18 . .
C33 H181 C18 . .
C33 C12 C13 C11 .
C33 H121 C12 . .
C33 H122 C12 . .
C33 C11 C12 C9 .
C33 H111 C11 . .
C33 H112 C11 . .
C33 C9 C11 C8 .
C33 H91 C9 . .
C33 H92 C9 . .
C33 C8 C9 C7 .
C33 C7 C8 C6 .
C33 H7 C7 . .
C33 C6 C7 C5 .
C33 H6 C6 . .
C33 C5 C6 C4 .
C33 C4 C5 C3 .
C33 H41 C4 . .
C33 H42 C4 . .
C33 C3 C4 C2 .
C33 H3 C3 . .
C33 O3 C3 HO3 .
C33 HO3 O3 . .
C33 C2 C3 C1 .
C33 H2 C2 . .
C33 C28 C2 C29 .
C33 H281 C28 . .
C33 H282 C28 . .
C33 C29 C28 C30 .
C33 H291 C29 . .
C33 H292 C29 . .
C33 C30 C29 H301 .
C33 H303 C30 . .
C33 H302 C30 . .
C33 H301 C30 . .
C33 C1 C2 C10 .
C33 H1 C1 . .
C33 O1 C1 HO1 .
C33 HO1 O1 . .
C33 C10 C1 C19 .
C33 C19 C10 H191 .
C33 H192 C19 . .
C33 H191 C19 . END
C33 C5 C10 . ADD
C33 C8 C14 . ADD
C33 C14 C13 . 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
C33 C5 C10 single 1.460 0.020
C33 C4 C5 single 1.510 0.020
C33 C5 C6 double 1.340 0.020
C33 C10 C1 single 1.500 0.020
C33 C19 C10 double 1.320 0.020
C33 C1 C2 single 1.524 0.020
C33 O1 C1 single 1.432 0.020
C33 H1 C1 single 1.099 0.020
C33 C2 C3 single 1.524 0.020
C33 C28 C2 single 1.524 0.020
C33 H2 C2 single 1.099 0.020
C33 C3 C4 single 1.524 0.020
C33 O3 C3 single 1.432 0.020
C33 H3 C3 single 1.099 0.020
C33 H41 C4 single 1.092 0.020
C33 H42 C4 single 1.092 0.020
C33 C6 C7 single 1.460 0.020
C33 H6 C6 single 1.077 0.020
C33 C7 C8 double 1.340 0.020
C33 H7 C7 single 1.077 0.020
C33 C8 C14 single 1.500 0.020
C33 C8 C9 single 1.510 0.020
C33 C14 C13 single 1.524 0.020
C33 C14 C15 single 1.524 0.020
C33 H14 C14 single 1.099 0.020
C33 C12 C13 single 1.524 0.020
C33 C13 C17 single 1.524 0.020
C33 C18 C13 single 1.524 0.020
C33 C11 C12 single 1.524 0.020
C33 H121 C12 single 1.092 0.020
C33 H122 C12 single 1.092 0.020
C33 C9 C11 single 1.524 0.020
C33 H111 C11 single 1.092 0.020
C33 H112 C11 single 1.092 0.020
C33 H91 C9 single 1.092 0.020
C33 H92 C9 single 1.092 0.020
C33 C15 C16 single 1.524 0.020
C33 H151 C15 single 1.092 0.020
C33 H152 C15 single 1.092 0.020
C33 C16 C17 single 1.524 0.020
C33 H161 C16 single 1.092 0.020
C33 H162 C16 single 1.092 0.020
C33 C17 C20 single 1.524 0.020
C33 H17 C17 single 1.099 0.020
C33 H191 C19 single 1.077 0.020
C33 H192 C19 single 1.077 0.020
C33 HO3 O3 single 0.967 0.020
C33 HO1 O1 single 0.967 0.020
C33 C20 C22 single 1.524 0.020
C33 C21 C20 single 1.524 0.020
C33 H20 C20 single 1.099 0.020
C33 C22 C23 single 1.524 0.020
C33 H221 C22 single 1.092 0.020
C33 H222 C22 single 1.092 0.020
C33 H181 C18 single 1.059 0.020
C33 H182 C18 single 1.059 0.020
C33 H183 C18 single 1.059 0.020
C33 H211 C21 single 1.059 0.020
C33 H212 C21 single 1.059 0.020
C33 H213 C21 single 1.059 0.020
C33 C23 C24 single 1.524 0.020
C33 H231 C23 single 1.092 0.020
C33 H232 C23 single 1.092 0.020
C33 C24 C25 single 1.524 0.020
C33 H241 C24 single 1.092 0.020
C33 H242 C24 single 1.092 0.020
C33 C25 O25 single 1.432 0.020
C33 C27 C25 single 1.524 0.020
C33 C26 C25 single 1.524 0.020
C33 H25 O25 single 0.967 0.020
C33 H271 C27 single 1.059 0.020
C33 H272 C27 single 1.059 0.020
C33 H273 C27 single 1.059 0.020
C33 H261 C26 single 1.059 0.020
C33 H262 C26 single 1.059 0.020
C33 H263 C26 single 1.059 0.020
C33 C29 C28 single 1.524 0.020
C33 H281 C28 single 1.092 0.020
C33 H282 C28 single 1.092 0.020
C33 C30 C29 single 1.513 0.020
C33 H291 C29 single 1.092 0.020
C33 H292 C29 single 1.092 0.020
C33 H301 C30 single 1.059 0.020
C33 H302 C30 single 1.059 0.020
C33 H303 C30 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
C33 H25 O25 C25 109.470 3.000
C33 O25 C25 C27 109.470 3.000
C33 O25 C25 C26 109.470 3.000
C33 O25 C25 C24 109.470 3.000
C33 C27 C25 C26 111.000 3.000
C33 C27 C25 C24 111.000 3.000
C33 C26 C25 C24 111.000 3.000
C33 C25 C27 H273 109.470 3.000
C33 C25 C27 H272 109.470 3.000
C33 C25 C27 H271 109.470 3.000
C33 H273 C27 H272 109.470 3.000
C33 H273 C27 H271 109.470 3.000
C33 H272 C27 H271 109.470 3.000
C33 C25 C26 H263 109.470 3.000
C33 C25 C26 H262 109.470 3.000
C33 C25 C26 H261 109.470 3.000
C33 H263 C26 H262 109.470 3.000
C33 H263 C26 H261 109.470 3.000
C33 H262 C26 H261 109.470 3.000
C33 C25 C24 H241 109.470 3.000
C33 C25 C24 H242 109.470 3.000
C33 C25 C24 C23 111.000 3.000
C33 H241 C24 H242 107.900 3.000
C33 H241 C24 C23 109.470 3.000
C33 H242 C24 C23 109.470 3.000
C33 C24 C23 H231 109.470 3.000
C33 C24 C23 H232 109.470 3.000
C33 C24 C23 C22 111.000 3.000
C33 H231 C23 H232 107.900 3.000
C33 H231 C23 C22 109.470 3.000
C33 H232 C23 C22 109.470 3.000
C33 C23 C22 H221 109.470 3.000
C33 C23 C22 H222 109.470 3.000
C33 C23 C22 C20 111.000 3.000
C33 H221 C22 H222 107.900 3.000
C33 H221 C22 C20 109.470 3.000
C33 H222 C22 C20 109.470 3.000
C33 C22 C20 H20 108.340 3.000
C33 C22 C20 C21 111.000 3.000
C33 C22 C20 C17 111.000 3.000
C33 H20 C20 C21 108.340 3.000
C33 H20 C20 C17 108.340 3.000
C33 C21 C20 C17 111.000 3.000
C33 C20 C21 H213 109.470 3.000
C33 C20 C21 H212 109.470 3.000
C33 C20 C21 H211 109.470 3.000
C33 H213 C21 H212 109.470 3.000
C33 H213 C21 H211 109.470 3.000
C33 H212 C21 H211 109.470 3.000
C33 C20 C17 H17 108.340 3.000
C33 C20 C17 C16 111.000 3.000
C33 C20 C17 C13 111.000 3.000
C33 H17 C17 C16 108.340 3.000
C33 H17 C17 C13 108.340 3.000
C33 C16 C17 C13 111.000 3.000
C33 C17 C16 H161 109.470 3.000
C33 C17 C16 H162 109.470 3.000
C33 C17 C16 C15 111.000 3.000
C33 H161 C16 H162 107.900 3.000
C33 H161 C16 C15 109.470 3.000
C33 H162 C16 C15 109.470 3.000
C33 C16 C15 H151 109.470 3.000
C33 C16 C15 H152 109.470 3.000
C33 C16 C15 C14 111.000 3.000
C33 H151 C15 H152 107.900 3.000
C33 H151 C15 C14 109.470 3.000
C33 H152 C15 C14 109.470 3.000
C33 C15 C14 H14 108.340 3.000
C33 C15 C14 C8 109.470 3.000
C33 C15 C14 C13 111.000 3.000
C33 C8 C14 C13 109.470 3.000
C33 H14 C14 C8 108.810 3.000
C33 H14 C14 C13 108.340 3.000
C33 C17 C13 C18 111.000 3.000
C33 C17 C13 C12 111.000 3.000
C33 C17 C13 C14 111.000 3.000
C33 C18 C13 C12 111.000 3.000
C33 C18 C13 C14 111.000 3.000
C33 C12 C13 C14 111.000 3.000
C33 C13 C18 H183 109.470 3.000
C33 C13 C18 H182 109.470 3.000
C33 C13 C18 H181 109.470 3.000
C33 H183 C18 H182 109.470 3.000
C33 H183 C18 H181 109.470 3.000
C33 H182 C18 H181 109.470 3.000
C33 C13 C12 H121 109.470 3.000
C33 C13 C12 H122 109.470 3.000
C33 C13 C12 C11 111.000 3.000
C33 H121 C12 H122 107.900 3.000
C33 H121 C12 C11 109.470 3.000
C33 H122 C12 C11 109.470 3.000
C33 C12 C11 H111 109.470 3.000
C33 C12 C11 H112 109.470 3.000
C33 C12 C11 C9 111.000 3.000
C33 H111 C11 H112 107.900 3.000
C33 H111 C11 C9 109.470 3.000
C33 H112 C11 C9 109.470 3.000
C33 C11 C9 H91 109.470 3.000
C33 C11 C9 H92 109.470 3.000
C33 C11 C9 C8 109.470 3.000
C33 H91 C9 H92 107.900 3.000
C33 H91 C9 C8 109.470 3.000
C33 H92 C9 C8 109.470 3.000
C33 C9 C8 C7 120.000 3.000
C33 C9 C8 C14 120.000 3.000
C33 C7 C8 C14 120.000 3.000
C33 C8 C7 H7 120.000 3.000
C33 C8 C7 C6 120.000 3.000
C33 H7 C7 C6 120.000 3.000
C33 C7 C6 H6 120.000 3.000
C33 C7 C6 C5 120.000 3.000
C33 H6 C6 C5 120.000 3.000
C33 C6 C5 C4 120.000 3.000
C33 C6 C5 C10 120.000 3.000
C33 C4 C5 C10 120.000 3.000
C33 C5 C4 H41 109.470 3.000
C33 C5 C4 H42 109.470 3.000
C33 C5 C4 C3 109.470 3.000
C33 H41 C4 H42 107.900 3.000
C33 H41 C4 C3 109.470 3.000
C33 H42 C4 C3 109.470 3.000
C33 C4 C3 H3 108.340 3.000
C33 C4 C3 O3 109.470 3.000
C33 C4 C3 C2 111.000 3.000
C33 H3 C3 O3 109.470 3.000
C33 H3 C3 C2 108.340 3.000
C33 O3 C3 C2 109.470 3.000
C33 C3 O3 HO3 109.470 3.000
C33 C3 C2 H2 108.340 3.000
C33 C3 C2 C28 111.000 3.000
C33 C3 C2 C1 111.000 3.000
C33 H2 C2 C28 108.340 3.000
C33 H2 C2 C1 108.340 3.000
C33 C28 C2 C1 111.000 3.000
C33 C2 C28 H281 109.470 3.000
C33 C2 C28 H282 109.470 3.000
C33 C2 C28 C29 111.000 3.000
C33 H281 C28 H282 107.900 3.000
C33 H281 C28 C29 109.470 3.000
C33 H282 C28 C29 109.470 3.000
C33 C28 C29 H291 109.470 3.000
C33 C28 C29 H292 109.470 3.000
C33 C28 C29 C30 111.000 3.000
C33 H291 C29 H292 107.900 3.000
C33 H291 C29 C30 109.470 3.000
C33 H292 C29 C30 109.470 3.000
C33 C29 C30 H303 109.470 3.000
C33 C29 C30 H302 109.470 3.000
C33 C29 C30 H301 109.470 3.000
C33 H303 C30 H302 109.470 3.000
C33 H303 C30 H301 109.470 3.000
C33 H302 C30 H301 109.470 3.000
C33 C2 C1 H1 108.340 3.000
C33 C2 C1 O1 109.470 3.000
C33 C2 C1 C10 109.470 3.000
C33 H1 C1 O1 109.470 3.000
C33 H1 C1 C10 108.810 3.000
C33 O1 C1 C10 109.470 3.000
C33 C1 O1 HO1 109.470 3.000
C33 C1 C10 C19 120.000 3.000
C33 C1 C10 C5 120.000 3.000
C33 C19 C10 C5 120.000 3.000
C33 C10 C19 H192 120.000 3.000
C33 C10 C19 H191 120.000 3.000
C33 H192 C19 H191 120.000 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
C33 var_1 H25 O25 C25 C24 179.958 20.000 1
C33 var_2 O25 C25 C27 H271 179.965 20.000 1
C33 var_3 O25 C25 C26 H261 -59.917 20.000 1
C33 var_4 O25 C25 C24 C23 64.978 20.000 1
C33 var_5 C25 C24 C23 C22 180.000 20.000 3
C33 var_6 C24 C23 C22 C20 -179.985 20.000 3
C33 var_7 C23 C22 C20 C17 -174.988 20.000 3
C33 var_8 C22 C20 C21 H211 179.997 20.000 3
C33 var_9 C22 C20 C17 C13 179.973 20.000 3
C33 var_10 C20 C17 C16 C15 120.000 20.000 3
C33 var_11 C17 C16 C15 C14 30.000 20.000 3
C33 var_12 C16 C15 C14 C8 -150.000 20.000 3
C33 var_13 C15 C14 C13 C17 60.000 20.000 1
C33 var_14 C20 C17 C13 C12 90.000 20.000 1
C33 var_15 C17 C13 C18 H181 -169.741 20.000 1
C33 var_16 C17 C13 C12 C11 180.000 20.000 1
C33 var_17 C13 C12 C11 C9 -60.000 20.000 3
C33 var_18 C12 C11 C9 C8 60.000 20.000 3
C33 var_19 C11 C9 C8 C7 120.000 20.000 3
C33 var_20 C9 C8 C14 C15 180.000 20.000 3
C33 CONST_1 C9 C8 C7 C6 -0.038 0.000 0
C33 var_21 C8 C7 C6 C5 -179.979 20.000 1
C33 CONST_2 C7 C6 C5 C4 0.011 0.000 0
C33 var_22 C6 C5 C10 C1 150.000 20.000 1
C33 var_23 C6 C5 C4 C3 -120.000 20.000 3
C33 var_24 C5 C4 C3 C2 -60.000 20.000 3
C33 var_25 C4 C3 O3 HO3 -59.654 20.000 1
C33 var_26 C4 C3 C2 C1 60.000 20.000 3
C33 var_27 C3 C2 C28 C29 174.861 20.000 3
C33 var_28 C2 C28 C29 C30 180.000 20.000 3
C33 var_29 C28 C29 C30 H301 -60.061 20.000 3
C33 var_30 C3 C2 C1 C10 -60.000 20.000 3
C33 var_31 C2 C1 O1 HO1 -178.985 20.000 1
C33 var_32 C2 C1 C10 C19 -120.000 20.000 3
C33 CONST_3 C1 C10 C19 H191 -179.930 0.000 0
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
C33 chir_01 C1 C10 C2 O1 positiv
C33 chir_02 C2 C1 C3 C28 positiv
C33 chir_03 C3 C2 C4 O3 negativ
C33 chir_04 C14 C8 C13 C15 negativ
C33 chir_05 C13 C14 C12 C17 positiv
C33 chir_06 C17 C13 C16 C20 positiv
C33 chir_07 C20 C17 C22 C21 negativ
C33 chir_08 C25 C24 O25 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
C33 plan-1 C5 0.020
C33 plan-1 C10 0.020
C33 plan-1 C4 0.020
C33 plan-1 C6 0.020
C33 plan-1 C7 0.020
C33 plan-1 H6 0.020
C33 plan-1 H7 0.020
C33 plan-2 C10 0.020
C33 plan-2 C5 0.020
C33 plan-2 C1 0.020
C33 plan-2 C19 0.020
C33 plan-2 H191 0.020
C33 plan-2 H192 0.020
C33 plan-3 C7 0.020
C33 plan-3 C6 0.020
C33 plan-3 C8 0.020
C33 plan-3 H7 0.020
C33 plan-3 C14 0.020
C33 plan-3 C9 0.020
C33 plan-3 H6 0.020
# ------------------------------------------------------
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