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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
VD5 VD5 '(1R,3R,7E,17E)-17-(5-hydroxy-1,5-dim' non-polymer 72 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VD5
#
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
VD5 O3 O OH1 0.000 0.000 0.000 0.000
VD5 HO3 H H 0.000 -0.099 0.463 -0.843
VD5 C25 C CT 0.000 -0.951 -1.065 0.072
VD5 C27 C CH3 0.000 -0.229 -2.381 -0.223
VD5 H273 H H 0.000 0.461 -2.589 0.554
VD5 H272 H H 0.000 -0.936 -3.168 -0.285
VD5 H271 H H 0.000 0.291 -2.302 -1.143
VD5 C26 C CH3 0.000 -1.523 -1.089 1.494
VD5 H263 H H 0.000 -2.252 -1.854 1.570
VD5 H262 H H 0.000 -0.744 -1.276 2.187
VD5 H261 H H 0.000 -1.971 -0.154 1.712
VD5 C24 C CH2 0.000 -2.082 -0.774 -0.935
VD5 H241 H H 0.000 -2.782 -1.610 -0.875
VD5 H242 H H 0.000 -1.626 -0.753 -1.927
VD5 C23 C CH2 0.000 -2.832 0.543 -0.688
VD5 H231 H H 0.000 -2.115 1.366 -0.725
VD5 H232 H H 0.000 -3.288 0.504 0.304
VD5 C22 C CH2 0.000 -3.921 0.763 -1.744
VD5 H221 H H 0.000 -4.625 -0.070 -1.677
VD5 H222 H H 0.000 -3.442 0.754 -2.725
VD5 C20 C C 0.000 -4.662 2.067 -1.555
VD5 C21 C CH3 0.000 -4.054 3.291 -2.181
VD5 H213 H H 0.000 -4.621 4.144 -1.914
VD5 H212 H H 0.000 -3.059 3.407 -1.837
VD5 H211 H H 0.000 -4.052 3.185 -3.235
VD5 C17 C C 0.000 -5.790 2.136 -0.836
VD5 C13 C CT 0.000 -6.625 3.381 -0.581
VD5 C18 C CH3 0.000 -6.025 4.086 0.662
VD5 H183 H H 0.000 -5.299 3.459 1.114
VD5 H182 H H 0.000 -5.566 4.997 0.370
VD5 H181 H H 0.000 -6.794 4.292 1.363
VD5 C12 C CH2 0.000 -6.749 4.396 -1.744
VD5 H121 H H 0.000 -6.496 3.867 -2.665
VD5 H122 H H 0.000 -6.017 5.186 -1.565
VD5 C11 C CH2 0.000 -8.156 5.017 -1.875
VD5 H111 H H 0.000 -8.699 4.412 -2.604
VD5 H112 H H 0.000 -8.019 6.025 -2.269
VD5 C9 C CH2 0.000 -8.955 5.082 -0.565
VD5 H92 H H 0.000 -9.968 5.407 -0.809
VD5 H91 H H 0.000 -8.480 5.825 0.079
VD5 C16 C CH2 0.000 -6.436 0.931 -0.188
VD5 H161 H H 0.000 -5.785 0.473 0.560
VD5 H162 H H 0.000 -6.726 0.179 -0.925
VD5 C15 C CH2 0.000 -7.688 1.489 0.496
VD5 H151 H H 0.000 -7.506 1.778 1.533
VD5 H152 H H 0.000 -8.531 0.796 0.455
VD5 C14 C CH1 0.000 -8.009 2.733 -0.332
VD5 H14 H H 0.000 -8.370 2.378 -1.307
VD5 C8 C C 0.000 -9.010 3.749 0.154
VD5 C7 C C1 0.000 -9.895 3.529 1.137
VD5 H7 H H 0.000 -9.896 2.566 1.619
VD5 C6 C C1 0.000 -10.845 4.517 1.581
VD5 H6 H H 0.000 -10.844 5.480 1.099
VD5 C5 C C 0.000 -11.730 4.298 2.565
VD5 C4 C CH2 0.000 -11.793 2.991 3.324
VD5 H41 H H 0.000 -10.948 2.373 3.014
VD5 H42 H H 0.000 -12.726 2.488 3.063
VD5 C3 C CH1 0.000 -11.737 3.215 4.842
VD5 H3 H H 0.000 -11.980 2.272 5.351
VD5 O2 O OH1 0.000 -10.410 3.606 5.198
VD5 HO2 H H 0.000 -9.790 2.912 4.938
VD5 C10 C CH2 0.000 -12.715 5.346 3.015
VD5 H101 H H 0.000 -13.723 5.004 2.770
VD5 H102 H H 0.000 -12.506 6.274 2.479
VD5 C1 C CH1 0.000 -12.610 5.592 4.526
VD5 H1 H H 0.000 -11.629 6.040 4.741
VD5 O1 O OH1 0.000 -13.625 6.524 4.886
VD5 HO1 H H 0.000 -13.932 6.986 4.095
VD5 C2 C C 0.000 -12.721 4.280 5.282
VD5 C28 C C2 0.000 -13.625 4.028 6.242
VD5 H282 H H 0.000 -14.345 4.783 6.529
VD5 H281 H H 0.000 -13.644 3.067 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
VD5 O3 n/a C25 START
VD5 HO3 O3 . .
VD5 C25 O3 C24 .
VD5 C27 C25 H271 .
VD5 H273 C27 . .
VD5 H272 C27 . .
VD5 H271 C27 . .
VD5 C26 C25 H261 .
VD5 H263 C26 . .
VD5 H262 C26 . .
VD5 H261 C26 . .
VD5 C24 C25 C23 .
VD5 H241 C24 . .
VD5 H242 C24 . .
VD5 C23 C24 C22 .
VD5 H231 C23 . .
VD5 H232 C23 . .
VD5 C22 C23 C20 .
VD5 H221 C22 . .
VD5 H222 C22 . .
VD5 C20 C22 C17 .
VD5 C21 C20 H211 .
VD5 H213 C21 . .
VD5 H212 C21 . .
VD5 H211 C21 . .
VD5 C17 C20 C16 .
VD5 C13 C17 C12 .
VD5 C18 C13 H181 .
VD5 H183 C18 . .
VD5 H182 C18 . .
VD5 H181 C18 . .
VD5 C12 C13 C11 .
VD5 H121 C12 . .
VD5 H122 C12 . .
VD5 C11 C12 C9 .
VD5 H111 C11 . .
VD5 H112 C11 . .
VD5 C9 C11 H91 .
VD5 H92 C9 . .
VD5 H91 C9 . .
VD5 C16 C17 C15 .
VD5 H161 C16 . .
VD5 H162 C16 . .
VD5 C15 C16 C14 .
VD5 H151 C15 . .
VD5 H152 C15 . .
VD5 C14 C15 C8 .
VD5 H14 C14 . .
VD5 C8 C14 C7 .
VD5 C7 C8 C6 .
VD5 H7 C7 . .
VD5 C6 C7 C5 .
VD5 H6 C6 . .
VD5 C5 C6 C10 .
VD5 C4 C5 C3 .
VD5 H41 C4 . .
VD5 H42 C4 . .
VD5 C3 C4 O2 .
VD5 H3 C3 . .
VD5 O2 C3 HO2 .
VD5 HO2 O2 . .
VD5 C10 C5 C1 .
VD5 H101 C10 . .
VD5 H102 C10 . .
VD5 C1 C10 C2 .
VD5 H1 C1 . .
VD5 O1 C1 HO1 .
VD5 HO1 O1 . .
VD5 C2 C1 C28 .
VD5 C28 C2 H281 .
VD5 H282 C28 . .
VD5 H281 C28 . END
VD5 C3 C2 . ADD
VD5 C8 C9 . ADD
VD5 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
VD5 C21 C20 single 1.500 0.020
VD5 C25 O3 single 1.432 0.020
VD5 C20 C22 single 1.510 0.020
VD5 C22 C23 single 1.524 0.020
VD5 C26 C25 single 1.524 0.020
VD5 C17 C20 double 1.330 0.020
VD5 C24 C25 single 1.524 0.020
VD5 C23 C24 single 1.524 0.020
VD5 C27 C25 single 1.524 0.020
VD5 C11 C12 single 1.524 0.020
VD5 C12 C13 single 1.524 0.020
VD5 C13 C17 single 1.507 0.020
VD5 C16 C17 single 1.510 0.020
VD5 C9 C11 single 1.524 0.020
VD5 C14 C13 single 1.524 0.020
VD5 C18 C13 single 1.524 0.020
VD5 C15 C16 single 1.524 0.020
VD5 C8 C9 single 1.510 0.020
VD5 C14 C15 single 1.524 0.020
VD5 C8 C14 single 1.500 0.020
VD5 C7 C8 double 1.340 0.020
VD5 C6 C7 single 1.460 0.020
VD5 C5 C6 double 1.340 0.020
VD5 C4 C5 single 1.510 0.020
VD5 C10 C5 single 1.510 0.020
VD5 C3 C4 single 1.524 0.020
VD5 C1 C10 single 1.524 0.020
VD5 O2 C3 single 1.432 0.020
VD5 C3 C2 single 1.500 0.020
VD5 C2 C1 single 1.500 0.020
VD5 O1 C1 single 1.432 0.020
VD5 C28 C2 double 1.320 0.020
VD5 HO2 O2 single 0.967 0.020
VD5 H3 C3 single 1.099 0.020
VD5 H281 C28 single 1.077 0.020
VD5 H282 C28 single 1.077 0.020
VD5 H1 C1 single 1.099 0.020
VD5 HO1 O1 single 0.967 0.020
VD5 H101 C10 single 1.092 0.020
VD5 H102 C10 single 1.092 0.020
VD5 H41 C4 single 1.092 0.020
VD5 H42 C4 single 1.092 0.020
VD5 H6 C6 single 1.077 0.020
VD5 H7 C7 single 1.077 0.020
VD5 H91 C9 single 1.092 0.020
VD5 H92 C9 single 1.092 0.020
VD5 H111 C11 single 1.092 0.020
VD5 H112 C11 single 1.092 0.020
VD5 H121 C12 single 1.092 0.020
VD5 H122 C12 single 1.092 0.020
VD5 H14 C14 single 1.099 0.020
VD5 H181 C18 single 1.059 0.020
VD5 H182 C18 single 1.059 0.020
VD5 H183 C18 single 1.059 0.020
VD5 H151 C15 single 1.092 0.020
VD5 H152 C15 single 1.092 0.020
VD5 H161 C16 single 1.092 0.020
VD5 H162 C16 single 1.092 0.020
VD5 H211 C21 single 1.059 0.020
VD5 H212 C21 single 1.059 0.020
VD5 H213 C21 single 1.059 0.020
VD5 H221 C22 single 1.092 0.020
VD5 H222 C22 single 1.092 0.020
VD5 H231 C23 single 1.092 0.020
VD5 H232 C23 single 1.092 0.020
VD5 H241 C24 single 1.092 0.020
VD5 H242 C24 single 1.092 0.020
VD5 H271 C27 single 1.059 0.020
VD5 H272 C27 single 1.059 0.020
VD5 H273 C27 single 1.059 0.020
VD5 H261 C26 single 1.059 0.020
VD5 H262 C26 single 1.059 0.020
VD5 H263 C26 single 1.059 0.020
VD5 HO3 O3 single 0.967 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
VD5 HO3 O3 C25 109.470 3.000
VD5 O3 C25 C27 109.470 3.000
VD5 O3 C25 C26 109.470 3.000
VD5 O3 C25 C24 109.470 3.000
VD5 C27 C25 C26 111.000 3.000
VD5 C27 C25 C24 111.000 3.000
VD5 C26 C25 C24 111.000 3.000
VD5 C25 C27 H273 109.470 3.000
VD5 C25 C27 H272 109.470 3.000
VD5 C25 C27 H271 109.470 3.000
VD5 H273 C27 H272 109.470 3.000
VD5 H273 C27 H271 109.470 3.000
VD5 H272 C27 H271 109.470 3.000
VD5 C25 C26 H263 109.470 3.000
VD5 C25 C26 H262 109.470 3.000
VD5 C25 C26 H261 109.470 3.000
VD5 H263 C26 H262 109.470 3.000
VD5 H263 C26 H261 109.470 3.000
VD5 H262 C26 H261 109.470 3.000
VD5 C25 C24 H241 109.470 3.000
VD5 C25 C24 H242 109.470 3.000
VD5 C25 C24 C23 111.000 3.000
VD5 H241 C24 H242 107.900 3.000
VD5 H241 C24 C23 109.470 3.000
VD5 H242 C24 C23 109.470 3.000
VD5 C24 C23 H231 109.470 3.000
VD5 C24 C23 H232 109.470 3.000
VD5 C24 C23 C22 111.000 3.000
VD5 H231 C23 H232 107.900 3.000
VD5 H231 C23 C22 109.470 3.000
VD5 H232 C23 C22 109.470 3.000
VD5 C23 C22 H221 109.470 3.000
VD5 C23 C22 H222 109.470 3.000
VD5 C23 C22 C20 109.470 3.000
VD5 H221 C22 H222 107.900 3.000
VD5 H221 C22 C20 109.470 3.000
VD5 H222 C22 C20 109.470 3.000
VD5 C22 C20 C21 120.000 3.000
VD5 C22 C20 C17 120.000 3.000
VD5 C21 C20 C17 120.000 3.000
VD5 C20 C21 H213 109.470 3.000
VD5 C20 C21 H212 109.470 3.000
VD5 C20 C21 H211 109.470 3.000
VD5 H213 C21 H212 109.470 3.000
VD5 H213 C21 H211 109.470 3.000
VD5 H212 C21 H211 109.470 3.000
VD5 C20 C17 C13 120.000 3.000
VD5 C20 C17 C16 120.000 3.000
VD5 C13 C17 C16 120.000 3.000
VD5 C17 C13 C18 109.470 3.000
VD5 C17 C13 C12 109.470 3.000
VD5 C17 C13 C14 109.470 3.000
VD5 C18 C13 C12 111.000 3.000
VD5 C18 C13 C14 111.000 3.000
VD5 C12 C13 C14 111.000 3.000
VD5 C13 C18 H183 109.470 3.000
VD5 C13 C18 H182 109.470 3.000
VD5 C13 C18 H181 109.470 3.000
VD5 H183 C18 H182 109.470 3.000
VD5 H183 C18 H181 109.470 3.000
VD5 H182 C18 H181 109.470 3.000
VD5 C13 C12 H121 109.470 3.000
VD5 C13 C12 H122 109.470 3.000
VD5 C13 C12 C11 111.000 3.000
VD5 H121 C12 H122 107.900 3.000
VD5 H121 C12 C11 109.470 3.000
VD5 H122 C12 C11 109.470 3.000
VD5 C12 C11 H111 109.470 3.000
VD5 C12 C11 H112 109.470 3.000
VD5 C12 C11 C9 111.000 3.000
VD5 H111 C11 H112 107.900 3.000
VD5 H111 C11 C9 109.470 3.000
VD5 H112 C11 C9 109.470 3.000
VD5 C11 C9 H92 109.470 3.000
VD5 C11 C9 H91 109.470 3.000
VD5 C11 C9 C8 109.470 3.000
VD5 H92 C9 H91 107.900 3.000
VD5 H92 C9 C8 109.470 3.000
VD5 H91 C9 C8 109.470 3.000
VD5 C17 C16 H161 109.470 3.000
VD5 C17 C16 H162 109.470 3.000
VD5 C17 C16 C15 109.470 3.000
VD5 H161 C16 H162 107.900 3.000
VD5 H161 C16 C15 109.470 3.000
VD5 H162 C16 C15 109.470 3.000
VD5 C16 C15 H151 109.470 3.000
VD5 C16 C15 H152 109.470 3.000
VD5 C16 C15 C14 111.000 3.000
VD5 H151 C15 H152 107.900 3.000
VD5 H151 C15 C14 109.470 3.000
VD5 H152 C15 C14 109.470 3.000
VD5 C15 C14 H14 108.340 3.000
VD5 C15 C14 C8 109.470 3.000
VD5 C15 C14 C13 111.000 3.000
VD5 H14 C14 C8 108.810 3.000
VD5 H14 C14 C13 108.340 3.000
VD5 C8 C14 C13 109.470 3.000
VD5 C14 C8 C7 120.000 3.000
VD5 C14 C8 C9 120.000 3.000
VD5 C7 C8 C9 120.000 3.000
VD5 C8 C7 H7 120.000 3.000
VD5 C8 C7 C6 120.000 3.000
VD5 H7 C7 C6 120.000 3.000
VD5 C7 C6 H6 120.000 3.000
VD5 C7 C6 C5 120.000 3.000
VD5 H6 C6 C5 120.000 3.000
VD5 C6 C5 C4 120.000 3.000
VD5 C6 C5 C10 120.000 3.000
VD5 C4 C5 C10 120.000 3.000
VD5 C5 C4 H41 109.470 3.000
VD5 C5 C4 H42 109.470 3.000
VD5 C5 C4 C3 109.470 3.000
VD5 H41 C4 H42 107.900 3.000
VD5 H41 C4 C3 109.470 3.000
VD5 H42 C4 C3 109.470 3.000
VD5 C4 C3 H3 108.340 3.000
VD5 C4 C3 O2 109.470 3.000
VD5 C4 C3 C2 109.470 3.000
VD5 H3 C3 O2 109.470 3.000
VD5 H3 C3 C2 108.810 3.000
VD5 O2 C3 C2 109.470 3.000
VD5 C3 O2 HO2 109.470 3.000
VD5 C5 C10 H101 109.470 3.000
VD5 C5 C10 H102 109.470 3.000
VD5 C5 C10 C1 109.470 3.000
VD5 H101 C10 H102 107.900 3.000
VD5 H101 C10 C1 109.470 3.000
VD5 H102 C10 C1 109.470 3.000
VD5 C10 C1 H1 108.340 3.000
VD5 C10 C1 O1 109.470 3.000
VD5 C10 C1 C2 109.470 3.000
VD5 H1 C1 O1 109.470 3.000
VD5 H1 C1 C2 108.810 3.000
VD5 O1 C1 C2 109.470 3.000
VD5 C1 O1 HO1 109.470 3.000
VD5 C1 C2 C28 120.000 3.000
VD5 C1 C2 C3 120.000 3.000
VD5 C28 C2 C3 120.000 3.000
VD5 C2 C28 H282 120.000 3.000
VD5 C2 C28 H281 120.000 3.000
VD5 H282 C28 H281 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
VD5 var_1 HO3 O3 C25 C24 -20.308 20.000 1
VD5 var_2 O3 C25 C27 H271 -53.488 20.000 1
VD5 var_3 O3 C25 C26 H261 58.488 20.000 1
VD5 var_4 O3 C25 C24 C23 -59.699 20.000 1
VD5 var_5 C25 C24 C23 C22 179.109 20.000 3
VD5 var_6 C24 C23 C22 C20 -178.595 20.000 3
VD5 var_7 C23 C22 C20 C17 -92.459 20.000 3
VD5 var_8 C22 C20 C21 H211 64.438 20.000 1
VD5 CONST_1 C22 C20 C17 C16 -1.602 0.000 0
VD5 var_9 C20 C17 C13 C12 30.000 20.000 1
VD5 var_10 C17 C13 C18 H181 -129.200 20.000 1
VD5 var_11 C17 C13 C12 C11 150.000 20.000 1
VD5 var_12 C13 C12 C11 C9 30.000 20.000 3
VD5 var_13 C12 C11 C9 C8 -60.000 20.000 3
VD5 var_14 C20 C17 C16 C15 180.000 20.000 3
VD5 var_15 C17 C16 C15 C14 30.000 20.000 3
VD5 var_16 C16 C15 C14 C8 180.000 20.000 3
VD5 var_17 C15 C14 C13 C17 30.000 20.000 1
VD5 var_18 C15 C14 C8 C7 -30.000 20.000 3
VD5 var_19 C14 C8 C9 C11 30.000 20.000 3
VD5 CONST_2 C14 C8 C7 C6 -179.821 0.000 0
VD5 var_20 C8 C7 C6 C5 -179.955 20.000 1
VD5 CONST_3 C7 C6 C5 C10 179.962 0.000 0
VD5 var_21 C6 C5 C4 C3 120.000 20.000 3
VD5 var_22 C5 C4 C3 O2 -60.000 20.000 3
VD5 var_23 C4 C3 C2 C1 -60.000 20.000 3
VD5 var_24 C4 C3 O2 HO2 -59.432 20.000 1
VD5 var_25 C6 C5 C10 C1 -120.000 20.000 3
VD5 var_26 C5 C10 C1 C2 -60.000 20.000 3
VD5 var_27 C10 C1 O1 HO1 -18.292 20.000 1
VD5 var_28 C10 C1 C2 C28 -120.000 20.000 3
VD5 CONST_4 C1 C2 C28 H281 -179.972 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
VD5 chir_01 C3 O2 C2 C4 negativ
VD5 chir_02 C1 C2 O1 C10 positiv
VD5 chir_03 C14 C8 C13 C15 negativ
VD5 chir_04 C13 C12 C14 C18 positiv
VD5 chir_05 C25 C24 C27 C26 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
VD5 plan-1 C2 0.020
VD5 plan-1 C3 0.020
VD5 plan-1 C28 0.020
VD5 plan-1 C1 0.020
VD5 plan-1 H281 0.020
VD5 plan-1 H282 0.020
VD5 plan-2 C5 0.020
VD5 plan-2 C10 0.020
VD5 plan-2 C4 0.020
VD5 plan-2 C6 0.020
VD5 plan-2 C7 0.020
VD5 plan-2 H6 0.020
VD5 plan-2 H7 0.020
VD5 plan-3 C7 0.020
VD5 plan-3 C6 0.020
VD5 plan-3 C8 0.020
VD5 plan-3 H7 0.020
VD5 plan-3 C9 0.020
VD5 plan-3 C14 0.020
VD5 plan-3 H6 0.020
VD5 plan-4 C17 0.020
VD5 plan-4 C13 0.020
VD5 plan-4 C16 0.020
VD5 plan-4 C20 0.020
VD5 plan-4 C21 0.020
VD5 plan-4 C22 0.020
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