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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
VD4 VD4 '(1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dim' non-polymer 72 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VD4
#
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
VD4 O2 O OH1 0.000 0.000 0.000 0.000
VD4 HO2 H H 0.000 0.326 0.151 -0.898
VD4 C3 C CH1 0.000 -0.472 -1.343 0.115
VD4 H3 H H 0.000 0.353 -2.032 -0.113
VD4 C2 C C 0.000 -0.951 -1.599 1.530
VD4 C28 C C2 0.000 -0.311 -2.469 2.328
VD4 H282 H H 0.000 -0.678 -2.671 3.325
VD4 H281 H H 0.000 0.579 -2.976 1.982
VD4 C1 C CH1 0.000 -2.206 -0.836 1.917
VD4 H1 H H 0.000 -1.978 0.239 1.911
VD4 O1 O OH1 0.000 -2.690 -1.191 3.209
VD4 HO1 H H 0.000 -3.655 -1.233 3.189
VD4 C10 C CH2 0.000 -3.328 -1.104 0.906
VD4 H102 H H 0.000 -4.172 -0.453 1.142
VD4 H101 H H 0.000 -3.637 -2.147 0.998
VD4 C4 C CH2 0.000 -1.598 -1.559 -0.907
VD4 H41 H H 0.000 -1.795 -2.630 -0.980
VD4 H42 H H 0.000 -1.259 -1.185 -1.876
VD4 C5 C C 0.000 -2.864 -0.838 -0.503
VD4 C6 C C1 0.000 -3.513 -0.004 -1.327
VD4 H6 H H 0.000 -4.397 0.491 -0.962
VD4 C7 C C1 0.000 -3.086 0.264 -2.678
VD4 H7 H H 0.000 -2.202 -0.230 -3.044
VD4 C8 C C 0.000 -3.735 1.099 -3.502
VD4 C9 C CH2 0.000 -4.987 1.842 -3.084
VD4 H91 H H 0.000 -5.122 1.694 -2.011
VD4 H92 H H 0.000 -5.831 1.401 -3.620
VD4 C11 C CH2 0.000 -4.914 3.347 -3.390
VD4 H111 H H 0.000 -4.250 3.797 -2.649
VD4 H112 H H 0.000 -5.920 3.753 -3.271
VD4 C12 C CH2 0.000 -4.395 3.663 -4.806
VD4 H122 H H 0.000 -4.231 4.740 -4.880
VD4 H121 H H 0.000 -5.158 3.361 -5.527
VD4 C14 C CH1 0.000 -3.331 1.403 -4.918
VD4 H14 H H 0.000 -4.197 1.153 -5.548
VD4 C13 C CT 0.000 -3.077 2.918 -5.109
VD4 C18 C CH3 0.000 -1.937 3.484 -4.226
VD4 H183 H H 0.000 -1.887 4.538 -4.337
VD4 H182 H H 0.000 -2.121 3.249 -3.208
VD4 H181 H H 0.000 -1.011 3.059 -4.521
VD4 C15 C CH2 0.000 -2.117 0.750 -5.578
VD4 H151 H H 0.000 -2.290 -0.297 -5.836
VD4 H152 H H 0.000 -1.214 0.829 -4.970
VD4 C16 C CH2 0.000 -1.944 1.574 -6.863
VD4 H161 H H 0.000 -2.457 1.117 -7.711
VD4 H162 H H 0.000 -0.892 1.723 -7.112
VD4 C17 C C 0.000 -2.583 2.911 -6.545
VD4 C20 C C 0.000 -2.732 3.890 -7.445
VD4 C21 C CH3 0.000 -2.267 3.731 -8.865
VD4 H213 H H 0.000 -1.883 2.754 -9.004
VD4 H212 H H 0.000 -3.083 3.886 -9.524
VD4 H211 H H 0.000 -1.509 4.441 -9.071
VD4 C22 C CH2 0.000 -3.412 5.194 -7.091
VD4 H221 H H 0.000 -2.880 5.628 -6.241
VD4 H222 H H 0.000 -4.439 4.968 -6.798
VD4 C23 C CH2 0.000 -3.418 6.191 -8.255
VD4 H231 H H 0.000 -3.967 5.750 -9.090
VD4 H232 H H 0.000 -2.387 6.381 -8.558
VD4 C24 C CH2 0.000 -4.084 7.513 -7.845
VD4 H241 H H 0.000 -3.529 7.894 -6.984
VD4 H242 H H 0.000 -5.105 7.272 -7.540
VD4 C25 C CT 0.000 -4.116 8.585 -8.952
VD4 C27 C CH3 0.000 -4.846 8.032 -10.181
VD4 H273 H H 0.000 -5.843 7.782 -9.919
VD4 H272 H H 0.000 -4.857 8.764 -10.947
VD4 H271 H H 0.000 -4.347 7.165 -10.530
VD4 C26 C CH3 0.000 -4.779 9.885 -8.491
VD4 H263 H H 0.000 -4.875 10.545 -9.313
VD4 H262 H H 0.000 -5.740 9.672 -8.097
VD4 H261 H H 0.000 -4.184 10.339 -7.741
VD4 O3 O OH1 0.000 -2.771 8.876 -9.336
VD4 HO3 H H 0.000 -2.168 8.600 -8.632
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
VD4 O2 n/a C3 START
VD4 HO2 O2 . .
VD4 C3 O2 C4 .
VD4 H3 C3 . .
VD4 C2 C3 C1 .
VD4 C28 C2 H281 .
VD4 H282 C28 . .
VD4 H281 C28 . .
VD4 C1 C2 C10 .
VD4 H1 C1 . .
VD4 O1 C1 HO1 .
VD4 HO1 O1 . .
VD4 C10 C1 H101 .
VD4 H102 C10 . .
VD4 H101 C10 . .
VD4 C4 C3 C5 .
VD4 H41 C4 . .
VD4 H42 C4 . .
VD4 C5 C4 C6 .
VD4 C6 C5 C7 .
VD4 H6 C6 . .
VD4 C7 C6 C8 .
VD4 H7 C7 . .
VD4 C8 C7 C14 .
VD4 C9 C8 C11 .
VD4 H91 C9 . .
VD4 H92 C9 . .
VD4 C11 C9 C12 .
VD4 H111 C11 . .
VD4 H112 C11 . .
VD4 C12 C11 H121 .
VD4 H122 C12 . .
VD4 H121 C12 . .
VD4 C14 C8 C15 .
VD4 H14 C14 . .
VD4 C13 C14 C18 .
VD4 C18 C13 H181 .
VD4 H183 C18 . .
VD4 H182 C18 . .
VD4 H181 C18 . .
VD4 C15 C14 C16 .
VD4 H151 C15 . .
VD4 H152 C15 . .
VD4 C16 C15 C17 .
VD4 H161 C16 . .
VD4 H162 C16 . .
VD4 C17 C16 C20 .
VD4 C20 C17 C22 .
VD4 C21 C20 H211 .
VD4 H213 C21 . .
VD4 H212 C21 . .
VD4 H211 C21 . .
VD4 C22 C20 C23 .
VD4 H221 C22 . .
VD4 H222 C22 . .
VD4 C23 C22 C24 .
VD4 H231 C23 . .
VD4 H232 C23 . .
VD4 C24 C23 C25 .
VD4 H241 C24 . .
VD4 H242 C24 . .
VD4 C25 C24 O3 .
VD4 C27 C25 H271 .
VD4 H273 C27 . .
VD4 H272 C27 . .
VD4 H271 C27 . .
VD4 C26 C25 H261 .
VD4 H263 C26 . .
VD4 H262 C26 . .
VD4 H261 C26 . .
VD4 O3 C25 HO3 .
VD4 HO3 O3 . END
VD4 C17 C13 . ADD
VD4 C13 C12 . ADD
VD4 C5 C10 . 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
VD4 O3 C25 single 1.432 0.020
VD4 C26 C25 single 1.524 0.020
VD4 C22 C20 single 1.510 0.020
VD4 C23 C22 single 1.524 0.020
VD4 C21 C20 single 1.500 0.020
VD4 C25 C24 single 1.524 0.020
VD4 C24 C23 single 1.524 0.020
VD4 C27 C25 single 1.524 0.020
VD4 C20 C17 double 1.330 0.020
VD4 C12 C11 single 1.524 0.020
VD4 C13 C12 single 1.524 0.020
VD4 C17 C16 single 1.510 0.020
VD4 C17 C13 single 1.507 0.020
VD4 C11 C9 single 1.524 0.020
VD4 C16 C15 single 1.524 0.020
VD4 C13 C14 single 1.524 0.020
VD4 C18 C13 single 1.524 0.020
VD4 C9 C8 single 1.510 0.020
VD4 C15 C14 single 1.524 0.020
VD4 C14 C8 single 1.500 0.020
VD4 C8 C7 double 1.340 0.020
VD4 C7 C6 single 1.460 0.020
VD4 C6 C5 double 1.340 0.020
VD4 C5 C4 single 1.510 0.020
VD4 C5 C10 single 1.510 0.020
VD4 C4 C3 single 1.524 0.020
VD4 C10 C1 single 1.524 0.020
VD4 C3 O2 single 1.432 0.020
VD4 C2 C3 single 1.500 0.020
VD4 C1 C2 single 1.500 0.020
VD4 O1 C1 single 1.432 0.020
VD4 C28 C2 double 1.320 0.020
VD4 HO3 O3 single 0.967 0.020
VD4 H261 C26 single 1.059 0.020
VD4 H262 C26 single 1.059 0.020
VD4 H263 C26 single 1.059 0.020
VD4 H271 C27 single 1.059 0.020
VD4 H272 C27 single 1.059 0.020
VD4 H273 C27 single 1.059 0.020
VD4 H241 C24 single 1.092 0.020
VD4 H242 C24 single 1.092 0.020
VD4 H231 C23 single 1.092 0.020
VD4 H232 C23 single 1.092 0.020
VD4 H221 C22 single 1.092 0.020
VD4 H222 C22 single 1.092 0.020
VD4 H211 C21 single 1.059 0.020
VD4 H212 C21 single 1.059 0.020
VD4 H213 C21 single 1.059 0.020
VD4 H181 C18 single 1.059 0.020
VD4 H182 C18 single 1.059 0.020
VD4 H183 C18 single 1.059 0.020
VD4 H121 C12 single 1.092 0.020
VD4 H122 C12 single 1.092 0.020
VD4 H111 C11 single 1.092 0.020
VD4 H112 C11 single 1.092 0.020
VD4 H91 C9 single 1.092 0.020
VD4 H92 C9 single 1.092 0.020
VD4 H161 C16 single 1.092 0.020
VD4 H162 C16 single 1.092 0.020
VD4 H151 C15 single 1.092 0.020
VD4 H152 C15 single 1.092 0.020
VD4 H14 C14 single 1.099 0.020
VD4 H7 C7 single 1.077 0.020
VD4 H6 C6 single 1.077 0.020
VD4 H101 C10 single 1.092 0.020
VD4 H102 C10 single 1.092 0.020
VD4 H1 C1 single 1.099 0.020
VD4 HO1 O1 single 0.967 0.020
VD4 H41 C4 single 1.092 0.020
VD4 H42 C4 single 1.092 0.020
VD4 H3 C3 single 1.099 0.020
VD4 HO2 O2 single 0.967 0.020
VD4 H281 C28 single 1.077 0.020
VD4 H282 C28 single 1.077 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
VD4 HO2 O2 C3 109.470 3.000
VD4 O2 C3 H3 109.470 3.000
VD4 O2 C3 C2 109.470 3.000
VD4 O2 C3 C4 109.470 3.000
VD4 H3 C3 C2 108.810 3.000
VD4 H3 C3 C4 108.340 3.000
VD4 C2 C3 C4 109.470 3.000
VD4 C3 C2 C28 120.000 3.000
VD4 C3 C2 C1 120.000 3.000
VD4 C28 C2 C1 120.000 3.000
VD4 C2 C28 H282 120.000 3.000
VD4 C2 C28 H281 120.000 3.000
VD4 H282 C28 H281 120.000 3.000
VD4 C2 C1 H1 108.810 3.000
VD4 C2 C1 O1 109.470 3.000
VD4 C2 C1 C10 109.470 3.000
VD4 H1 C1 O1 109.470 3.000
VD4 H1 C1 C10 108.340 3.000
VD4 O1 C1 C10 109.470 3.000
VD4 C1 O1 HO1 109.470 3.000
VD4 C1 C10 H102 109.470 3.000
VD4 C1 C10 H101 109.470 3.000
VD4 C1 C10 C5 109.470 3.000
VD4 H102 C10 H101 107.900 3.000
VD4 H102 C10 C5 109.470 3.000
VD4 H101 C10 C5 109.470 3.000
VD4 C3 C4 H41 109.470 3.000
VD4 C3 C4 H42 109.470 3.000
VD4 C3 C4 C5 109.470 3.000
VD4 H41 C4 H42 107.900 3.000
VD4 H41 C4 C5 109.470 3.000
VD4 H42 C4 C5 109.470 3.000
VD4 C4 C5 C6 120.000 3.000
VD4 C4 C5 C10 120.000 3.000
VD4 C6 C5 C10 120.000 3.000
VD4 C5 C6 H6 120.000 3.000
VD4 C5 C6 C7 120.000 3.000
VD4 H6 C6 C7 120.000 3.000
VD4 C6 C7 H7 120.000 3.000
VD4 C6 C7 C8 120.000 3.000
VD4 H7 C7 C8 120.000 3.000
VD4 C7 C8 C9 120.000 3.000
VD4 C7 C8 C14 120.000 3.000
VD4 C9 C8 C14 120.000 3.000
VD4 C8 C9 H91 109.470 3.000
VD4 C8 C9 H92 109.470 3.000
VD4 C8 C9 C11 109.470 3.000
VD4 H91 C9 H92 107.900 3.000
VD4 H91 C9 C11 109.470 3.000
VD4 H92 C9 C11 109.470 3.000
VD4 C9 C11 H111 109.470 3.000
VD4 C9 C11 H112 109.470 3.000
VD4 C9 C11 C12 111.000 3.000
VD4 H111 C11 H112 107.900 3.000
VD4 H111 C11 C12 109.470 3.000
VD4 H112 C11 C12 109.470 3.000
VD4 C11 C12 H122 109.470 3.000
VD4 C11 C12 H121 109.470 3.000
VD4 C11 C12 C13 111.000 3.000
VD4 H122 C12 H121 107.900 3.000
VD4 H122 C12 C13 109.470 3.000
VD4 H121 C12 C13 109.470 3.000
VD4 C8 C14 H14 108.810 3.000
VD4 C8 C14 C13 109.470 3.000
VD4 C8 C14 C15 109.470 3.000
VD4 H14 C14 C13 108.340 3.000
VD4 H14 C14 C15 108.340 3.000
VD4 C13 C14 C15 111.000 3.000
VD4 C14 C13 C18 111.000 3.000
VD4 C14 C13 C17 109.470 3.000
VD4 C14 C13 C12 111.000 3.000
VD4 C17 C13 C12 109.470 3.000
VD4 C18 C13 C17 109.470 3.000
VD4 C18 C13 C12 111.000 3.000
VD4 C13 C18 H183 109.470 3.000
VD4 C13 C18 H182 109.470 3.000
VD4 C13 C18 H181 109.470 3.000
VD4 H183 C18 H182 109.470 3.000
VD4 H183 C18 H181 109.470 3.000
VD4 H182 C18 H181 109.470 3.000
VD4 C14 C15 H151 109.470 3.000
VD4 C14 C15 H152 109.470 3.000
VD4 C14 C15 C16 111.000 3.000
VD4 H151 C15 H152 107.900 3.000
VD4 H151 C15 C16 109.470 3.000
VD4 H152 C15 C16 109.470 3.000
VD4 C15 C16 H161 109.470 3.000
VD4 C15 C16 H162 109.470 3.000
VD4 C15 C16 C17 109.470 3.000
VD4 H161 C16 H162 107.900 3.000
VD4 H161 C16 C17 109.470 3.000
VD4 H162 C16 C17 109.470 3.000
VD4 C16 C17 C20 120.000 3.000
VD4 C16 C17 C13 120.000 3.000
VD4 C20 C17 C13 120.000 3.000
VD4 C17 C20 C21 120.000 3.000
VD4 C17 C20 C22 120.000 3.000
VD4 C21 C20 C22 120.000 3.000
VD4 C20 C21 H213 109.470 3.000
VD4 C20 C21 H212 109.470 3.000
VD4 C20 C21 H211 109.470 3.000
VD4 H213 C21 H212 109.470 3.000
VD4 H213 C21 H211 109.470 3.000
VD4 H212 C21 H211 109.470 3.000
VD4 C20 C22 H221 109.470 3.000
VD4 C20 C22 H222 109.470 3.000
VD4 C20 C22 C23 109.470 3.000
VD4 H221 C22 H222 107.900 3.000
VD4 H221 C22 C23 109.470 3.000
VD4 H222 C22 C23 109.470 3.000
VD4 C22 C23 H231 109.470 3.000
VD4 C22 C23 H232 109.470 3.000
VD4 C22 C23 C24 111.000 3.000
VD4 H231 C23 H232 107.900 3.000
VD4 H231 C23 C24 109.470 3.000
VD4 H232 C23 C24 109.470 3.000
VD4 C23 C24 H241 109.470 3.000
VD4 C23 C24 H242 109.470 3.000
VD4 C23 C24 C25 111.000 3.000
VD4 H241 C24 H242 107.900 3.000
VD4 H241 C24 C25 109.470 3.000
VD4 H242 C24 C25 109.470 3.000
VD4 C24 C25 C27 111.000 3.000
VD4 C24 C25 C26 111.000 3.000
VD4 C24 C25 O3 109.470 3.000
VD4 C27 C25 C26 111.000 3.000
VD4 C27 C25 O3 109.470 3.000
VD4 C26 C25 O3 109.470 3.000
VD4 C25 C27 H273 109.470 3.000
VD4 C25 C27 H272 109.470 3.000
VD4 C25 C27 H271 109.470 3.000
VD4 H273 C27 H272 109.470 3.000
VD4 H273 C27 H271 109.470 3.000
VD4 H272 C27 H271 109.470 3.000
VD4 C25 C26 H263 109.470 3.000
VD4 C25 C26 H262 109.470 3.000
VD4 C25 C26 H261 109.470 3.000
VD4 H263 C26 H262 109.470 3.000
VD4 H263 C26 H261 109.470 3.000
VD4 H262 C26 H261 109.470 3.000
VD4 C25 O3 HO3 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
VD4 var_1 HO2 O2 C3 C4 -59.347 20.000 1
VD4 var_2 O2 C3 C2 C1 60.000 20.000 3
VD4 CONST_1 C3 C2 C28 H281 2.050 0.000 0
VD4 var_3 C3 C2 C1 C10 60.000 20.000 3
VD4 var_4 C2 C1 O1 HO1 -140.308 20.000 1
VD4 var_5 C2 C1 C10 C5 -60.000 20.000 3
VD4 var_6 O2 C3 C4 C5 -60.000 20.000 3
VD4 var_7 C3 C4 C5 C6 120.000 20.000 3
VD4 var_8 C4 C5 C10 C1 60.000 20.000 3
VD4 CONST_2 C4 C5 C6 C7 1.344 0.000 0
VD4 var_9 C5 C6 C7 C8 -179.988 20.000 1
VD4 CONST_3 C6 C7 C8 C14 -179.701 0.000 0
VD4 var_10 C7 C8 C9 C11 120.000 20.000 3
VD4 var_11 C8 C9 C11 C12 60.000 20.000 3
VD4 var_12 C9 C11 C12 C13 -60.000 20.000 3
VD4 var_13 C7 C8 C14 C15 0.000 20.000 3
VD4 var_14 C8 C14 C13 C18 60.000 20.000 1
VD4 var_15 C14 C13 C12 C11 60.000 20.000 1
VD4 var_16 C14 C13 C18 H181 65.732 20.000 1
VD4 var_17 C8 C14 C15 C16 180.000 20.000 3
VD4 var_18 C14 C15 C16 C17 30.000 20.000 3
VD4 var_19 C15 C16 C17 C20 180.000 20.000 3
VD4 var_20 C16 C17 C13 C14 -30.000 20.000 1
VD4 CONST_4 C16 C17 C20 C22 178.272 0.000 0
VD4 var_21 C17 C20 C21 H211 -117.108 20.000 1
VD4 var_22 C17 C20 C22 C23 177.549 20.000 3
VD4 var_23 C20 C22 C23 C24 -178.574 20.000 3
VD4 var_24 C22 C23 C24 C25 179.134 20.000 3
VD4 var_25 C23 C24 C25 O3 -59.686 20.000 1
VD4 var_26 C24 C25 C27 H271 -59.256 20.000 1
VD4 var_27 C24 C25 C26 H261 66.338 20.000 1
VD4 var_28 C24 C25 O3 HO3 -20.294 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
VD4 chir_01 C25 O3 C26 C27 negativ
VD4 chir_02 C13 C17 C18 C12 negativ
VD4 chir_03 C14 C13 C15 C8 negativ
VD4 chir_04 C1 C10 O1 C2 negativ
VD4 chir_05 C3 C4 O2 C2 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
VD4 plan-1 C20 0.020
VD4 plan-1 C22 0.020
VD4 plan-1 C21 0.020
VD4 plan-1 C17 0.020
VD4 plan-1 C13 0.020
VD4 plan-1 C16 0.020
VD4 plan-2 C8 0.020
VD4 plan-2 C9 0.020
VD4 plan-2 C14 0.020
VD4 plan-2 C7 0.020
VD4 plan-2 C6 0.020
VD4 plan-2 H7 0.020
VD4 plan-2 H6 0.020
VD4 plan-3 C6 0.020
VD4 plan-3 C7 0.020
VD4 plan-3 C5 0.020
VD4 plan-3 H6 0.020
VD4 plan-3 C10 0.020
VD4 plan-3 C4 0.020
VD4 plan-3 H7 0.020
VD4 plan-4 C2 0.020
VD4 plan-4 C1 0.020
VD4 plan-4 C3 0.020
VD4 plan-4 C28 0.020
VD4 plan-4 H281 0.020
VD4 plan-4 H282 0.020
# ------------------------------------------------------
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