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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
VDY VDY '3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer 73 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDY
#
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
VDY O2 O OH1 0.000 0.000 0.000 0.000
VDY HO2 H H 0.000 -0.172 -0.719 0.624
VDY C25 C CT 0.000 0.227 -0.544 -1.302
VDY C26 C CH3 0.000 1.433 -1.484 -1.259
VDY H263 H H 0.000 1.245 -2.270 -0.574
VDY H262 H H 0.000 1.601 -1.889 -2.223
VDY H261 H H 0.000 2.291 -0.945 -0.949
VDY C27 C CH3 0.000 0.499 0.591 -2.290
VDY H273 H H 0.000 -0.337 1.241 -2.320
VDY H272 H H 0.000 1.355 1.132 -1.980
VDY H271 H H 0.000 0.667 0.188 -3.255
VDY C24 C CH2 0.000 -1.011 -1.323 -1.750
VDY H241 H H 0.000 -1.204 -2.135 -1.045
VDY H242 H H 0.000 -0.837 -1.740 -2.744
VDY C23 C CH2 0.000 -2.219 -0.385 -1.793
VDY H231 H H 0.000 -2.023 0.426 -2.498
VDY H232 H H 0.000 -2.390 0.032 -0.799
VDY C22 C CH2 0.000 -3.456 -1.164 -2.241
VDY H221 H H 0.000 -3.649 -1.975 -1.535
VDY H222 H H 0.000 -3.282 -1.581 -3.235
VDY C20 C CH1 0.000 -4.663 -0.225 -2.284
VDY H201 H H 0.000 -4.837 0.195 -1.283
VDY C21 C CH3 0.000 -4.390 0.911 -3.272
VDY H213 H H 0.000 -5.225 1.561 -3.303
VDY H212 H H 0.000 -3.534 1.452 -2.962
VDY H211 H H 0.000 -4.222 0.507 -4.237
VDY C17 C CH1 0.000 -5.900 -1.004 -2.732
VDY H171 H H 0.000 -5.736 -1.440 -3.727
VDY C13 C CT 0.000 -7.120 -0.096 -2.747
VDY C18 C CH3 0.000 -7.009 0.914 -1.604
VDY H183 H H 0.000 -6.771 0.407 -0.705
VDY H182 H H 0.000 -6.247 1.616 -1.825
VDY H181 H H 0.000 -7.932 1.421 -1.489
VDY C12 C CH2 0.000 -7.475 0.628 -4.019
VDY H121 H H 0.000 -7.743 -0.090 -4.798
VDY H122 H H 0.000 -6.630 1.231 -4.357
VDY C11 C CH2 0.000 -8.676 1.542 -3.729
VDY H111 H H 0.000 -8.941 2.063 -4.652
VDY H112 H H 0.000 -8.376 2.272 -2.974
VDY C9 C CH2 0.000 -9.882 0.752 -3.225
VDY H92 H H 0.000 -10.301 0.180 -4.056
VDY H91 H H 0.000 -10.632 1.453 -2.852
VDY C16 C CH2 0.000 -6.237 -2.116 -1.705
VDY H161 H H 0.000 -5.566 -2.071 -0.845
VDY H162 H H 0.000 -6.171 -3.105 -2.164
VDY C15 C CH2 0.000 -7.697 -1.855 -1.240
VDY H151 H H 0.000 -7.747 -1.251 -0.331
VDY H152 H H 0.000 -8.264 -2.776 -1.095
VDY C14 C CH1 0.000 -8.288 -1.067 -2.412
VDY H141 H H 0.000 -8.499 -1.731 -3.261
VDY C8 C C 0.000 -9.473 -0.199 -2.108
VDY C7 C C1 0.000 -10.122 -0.256 -0.946
VDY H71 H H 0.000 -9.800 -0.945 -0.183
VDY C6 C C1 0.000 -11.274 0.615 -0.706
VDY H61 H H 0.000 -11.596 1.303 -1.469
VDY C5 C C 0.000 -11.932 0.558 0.470
VDY C10 C C 0.000 -11.524 -0.378 1.539
VDY C19 C C2 0.000 -11.185 -1.640 1.278
VDY H192 H H 0.000 -10.884 -2.299 2.078
VDY H191 H H 0.000 -11.208 -2.010 0.264
VDY C1 C CH2 0.000 -11.502 0.177 2.953
VDY H12 H H 0.000 -10.655 0.855 3.076
VDY H11 H H 0.000 -11.421 -0.639 3.674
VDY C4 C CH2 0.000 -13.127 1.442 0.757
VDY H41 H H 0.000 -14.044 0.850 0.731
VDY H42 H H 0.000 -13.188 2.239 0.013
VDY C3 C CH1 0.000 -12.952 2.053 2.150
VDY H31 H H 0.000 -12.051 2.683 2.162
VDY C2 C CH2 0.000 -12.808 0.941 3.189
VDY H22 H H 0.000 -13.653 0.255 3.102
VDY H21 H H 0.000 -12.798 1.381 4.189
VDY O1 O OH1 0.000 -14.094 2.852 2.466
VDY HO1 H H 0.000 -14.182 3.559 1.812
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
VDY O2 n/a C25 START
VDY HO2 O2 . .
VDY C25 O2 C24 .
VDY C26 C25 H261 .
VDY H263 C26 . .
VDY H262 C26 . .
VDY H261 C26 . .
VDY C27 C25 H271 .
VDY H273 C27 . .
VDY H272 C27 . .
VDY H271 C27 . .
VDY C24 C25 C23 .
VDY H241 C24 . .
VDY H242 C24 . .
VDY C23 C24 C22 .
VDY H231 C23 . .
VDY H232 C23 . .
VDY C22 C23 C20 .
VDY H221 C22 . .
VDY H222 C22 . .
VDY C20 C22 C17 .
VDY H201 C20 . .
VDY C21 C20 H211 .
VDY H213 C21 . .
VDY H212 C21 . .
VDY H211 C21 . .
VDY C17 C20 C16 .
VDY H171 C17 . .
VDY C13 C17 C12 .
VDY C18 C13 H181 .
VDY H183 C18 . .
VDY H182 C18 . .
VDY H181 C18 . .
VDY C12 C13 C11 .
VDY H121 C12 . .
VDY H122 C12 . .
VDY C11 C12 C9 .
VDY H111 C11 . .
VDY H112 C11 . .
VDY C9 C11 H91 .
VDY H92 C9 . .
VDY H91 C9 . .
VDY C16 C17 C15 .
VDY H161 C16 . .
VDY H162 C16 . .
VDY C15 C16 C14 .
VDY H151 C15 . .
VDY H152 C15 . .
VDY C14 C15 C8 .
VDY H141 C14 . .
VDY C8 C14 C7 .
VDY C7 C8 C6 .
VDY H71 C7 . .
VDY C6 C7 C5 .
VDY H61 C6 . .
VDY C5 C6 C4 .
VDY C10 C5 C1 .
VDY C19 C10 H191 .
VDY H192 C19 . .
VDY H191 C19 . .
VDY C1 C10 H11 .
VDY H12 C1 . .
VDY H11 C1 . .
VDY C4 C5 C3 .
VDY H41 C4 . .
VDY H42 C4 . .
VDY C3 C4 O1 .
VDY H31 C3 . .
VDY C2 C3 H21 .
VDY H22 C2 . .
VDY H21 C2 . .
VDY O1 C3 HO1 .
VDY HO1 O1 . END
VDY C1 C2 . ADD
VDY C8 C9 . ADD
VDY 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
VDY O1 C3 single 1.432 0.020
VDY HO1 O1 single 0.967 0.020
VDY C25 O2 single 1.432 0.020
VDY HO2 O2 single 0.967 0.020
VDY C1 C2 single 1.524 0.020
VDY C1 C10 single 1.510 0.020
VDY H11 C1 single 1.092 0.020
VDY H12 C1 single 1.092 0.020
VDY C2 C3 single 1.524 0.020
VDY H21 C2 single 1.092 0.020
VDY H22 C2 single 1.092 0.020
VDY C3 C4 single 1.524 0.020
VDY H31 C3 single 1.099 0.020
VDY C4 C5 single 1.510 0.020
VDY H41 C4 single 1.092 0.020
VDY H42 C4 single 1.092 0.020
VDY C5 C6 double 1.340 0.020
VDY C10 C5 single 1.460 0.020
VDY C6 C7 single 1.460 0.020
VDY H61 C6 single 1.077 0.020
VDY C7 C8 double 1.340 0.020
VDY H71 C7 single 1.077 0.020
VDY C8 C9 single 1.510 0.020
VDY C8 C14 single 1.500 0.020
VDY C9 C11 single 1.524 0.020
VDY H91 C9 single 1.092 0.020
VDY H92 C9 single 1.092 0.020
VDY C19 C10 double 1.320 0.020
VDY C11 C12 single 1.524 0.020
VDY H111 C11 single 1.092 0.020
VDY H112 C11 single 1.092 0.020
VDY C12 C13 single 1.524 0.020
VDY H121 C12 single 1.092 0.020
VDY H122 C12 single 1.092 0.020
VDY C13 C14 single 1.524 0.020
VDY C13 C17 single 1.524 0.020
VDY C18 C13 single 1.524 0.020
VDY C14 C15 single 1.524 0.020
VDY H141 C14 single 1.099 0.020
VDY C15 C16 single 1.524 0.020
VDY H151 C15 single 1.092 0.020
VDY H152 C15 single 1.092 0.020
VDY C16 C17 single 1.524 0.020
VDY H161 C16 single 1.092 0.020
VDY H162 C16 single 1.092 0.020
VDY C17 C20 single 1.524 0.020
VDY H171 C17 single 1.099 0.020
VDY H181 C18 single 1.059 0.020
VDY H182 C18 single 1.059 0.020
VDY H183 C18 single 1.059 0.020
VDY H191 C19 single 1.077 0.020
VDY H192 C19 single 1.077 0.020
VDY C21 C20 single 1.524 0.020
VDY C20 C22 single 1.524 0.020
VDY H201 C20 single 1.099 0.020
VDY H211 C21 single 1.059 0.020
VDY H212 C21 single 1.059 0.020
VDY H213 C21 single 1.059 0.020
VDY C22 C23 single 1.524 0.020
VDY H221 C22 single 1.092 0.020
VDY H222 C22 single 1.092 0.020
VDY C23 C24 single 1.524 0.020
VDY H231 C23 single 1.092 0.020
VDY H232 C23 single 1.092 0.020
VDY C24 C25 single 1.524 0.020
VDY H241 C24 single 1.092 0.020
VDY H242 C24 single 1.092 0.020
VDY C26 C25 single 1.524 0.020
VDY C27 C25 single 1.524 0.020
VDY H261 C26 single 1.059 0.020
VDY H262 C26 single 1.059 0.020
VDY H263 C26 single 1.059 0.020
VDY H271 C27 single 1.059 0.020
VDY H272 C27 single 1.059 0.020
VDY H273 C27 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
VDY HO2 O2 C25 109.470 3.000
VDY O2 C25 C26 109.470 3.000
VDY O2 C25 C27 109.470 3.000
VDY O2 C25 C24 109.470 3.000
VDY C26 C25 C27 111.000 3.000
VDY C26 C25 C24 111.000 3.000
VDY C27 C25 C24 111.000 3.000
VDY C25 C26 H263 109.470 3.000
VDY C25 C26 H262 109.470 3.000
VDY C25 C26 H261 109.470 3.000
VDY H263 C26 H262 109.470 3.000
VDY H263 C26 H261 109.470 3.000
VDY H262 C26 H261 109.470 3.000
VDY C25 C27 H273 109.470 3.000
VDY C25 C27 H272 109.470 3.000
VDY C25 C27 H271 109.470 3.000
VDY H273 C27 H272 109.470 3.000
VDY H273 C27 H271 109.470 3.000
VDY H272 C27 H271 109.470 3.000
VDY C25 C24 H241 109.470 3.000
VDY C25 C24 H242 109.470 3.000
VDY C25 C24 C23 111.000 3.000
VDY H241 C24 H242 107.900 3.000
VDY H241 C24 C23 109.470 3.000
VDY H242 C24 C23 109.470 3.000
VDY C24 C23 H231 109.470 3.000
VDY C24 C23 H232 109.470 3.000
VDY C24 C23 C22 111.000 3.000
VDY H231 C23 H232 107.900 3.000
VDY H231 C23 C22 109.470 3.000
VDY H232 C23 C22 109.470 3.000
VDY C23 C22 H221 109.470 3.000
VDY C23 C22 H222 109.470 3.000
VDY C23 C22 C20 111.000 3.000
VDY H221 C22 H222 107.900 3.000
VDY H221 C22 C20 109.470 3.000
VDY H222 C22 C20 109.470 3.000
VDY C22 C20 H201 108.340 3.000
VDY C22 C20 C21 111.000 3.000
VDY C22 C20 C17 111.000 3.000
VDY H201 C20 C21 108.340 3.000
VDY H201 C20 C17 108.340 3.000
VDY C21 C20 C17 111.000 3.000
VDY C20 C21 H213 109.470 3.000
VDY C20 C21 H212 109.470 3.000
VDY C20 C21 H211 109.470 3.000
VDY H213 C21 H212 109.470 3.000
VDY H213 C21 H211 109.470 3.000
VDY H212 C21 H211 109.470 3.000
VDY C20 C17 H171 108.340 3.000
VDY C20 C17 C13 111.000 3.000
VDY C20 C17 C16 111.000 3.000
VDY H171 C17 C13 108.340 3.000
VDY H171 C17 C16 108.340 3.000
VDY C13 C17 C16 111.000 3.000
VDY C17 C13 C18 111.000 3.000
VDY C17 C13 C12 111.000 3.000
VDY C17 C13 C14 111.000 3.000
VDY C18 C13 C12 111.000 3.000
VDY C18 C13 C14 111.000 3.000
VDY C12 C13 C14 111.000 3.000
VDY C13 C18 H183 109.470 3.000
VDY C13 C18 H182 109.470 3.000
VDY C13 C18 H181 109.470 3.000
VDY H183 C18 H182 109.470 3.000
VDY H183 C18 H181 109.470 3.000
VDY H182 C18 H181 109.470 3.000
VDY C13 C12 H121 109.470 3.000
VDY C13 C12 H122 109.470 3.000
VDY C13 C12 C11 111.000 3.000
VDY H121 C12 H122 107.900 3.000
VDY H121 C12 C11 109.470 3.000
VDY H122 C12 C11 109.470 3.000
VDY C12 C11 H111 109.470 3.000
VDY C12 C11 H112 109.470 3.000
VDY C12 C11 C9 111.000 3.000
VDY H111 C11 H112 107.900 3.000
VDY H111 C11 C9 109.470 3.000
VDY H112 C11 C9 109.470 3.000
VDY C11 C9 H92 109.470 3.000
VDY C11 C9 H91 109.470 3.000
VDY C11 C9 C8 109.470 3.000
VDY H92 C9 H91 107.900 3.000
VDY H92 C9 C8 109.470 3.000
VDY H91 C9 C8 109.470 3.000
VDY C17 C16 H161 109.470 3.000
VDY C17 C16 H162 109.470 3.000
VDY C17 C16 C15 111.000 3.000
VDY H161 C16 H162 107.900 3.000
VDY H161 C16 C15 109.470 3.000
VDY H162 C16 C15 109.470 3.000
VDY C16 C15 H151 109.470 3.000
VDY C16 C15 H152 109.470 3.000
VDY C16 C15 C14 111.000 3.000
VDY H151 C15 H152 107.900 3.000
VDY H151 C15 C14 109.470 3.000
VDY H152 C15 C14 109.470 3.000
VDY C15 C14 H141 108.340 3.000
VDY C15 C14 C8 109.470 3.000
VDY C15 C14 C13 111.000 3.000
VDY H141 C14 C8 108.810 3.000
VDY H141 C14 C13 108.340 3.000
VDY C8 C14 C13 109.470 3.000
VDY C14 C8 C7 120.000 3.000
VDY C14 C8 C9 120.000 3.000
VDY C7 C8 C9 120.000 3.000
VDY C8 C7 H71 120.000 3.000
VDY C8 C7 C6 120.000 3.000
VDY H71 C7 C6 120.000 3.000
VDY C7 C6 H61 120.000 3.000
VDY C7 C6 C5 120.000 3.000
VDY H61 C6 C5 120.000 3.000
VDY C6 C5 C10 120.000 3.000
VDY C6 C5 C4 120.000 3.000
VDY C10 C5 C4 120.000 3.000
VDY C5 C10 C19 120.000 3.000
VDY C5 C10 C1 120.000 3.000
VDY C19 C10 C1 120.000 3.000
VDY C10 C19 H192 120.000 3.000
VDY C10 C19 H191 120.000 3.000
VDY H192 C19 H191 120.000 3.000
VDY C10 C1 H12 109.470 3.000
VDY C10 C1 H11 109.470 3.000
VDY C10 C1 C2 109.470 3.000
VDY H12 C1 H11 107.900 3.000
VDY H12 C1 C2 109.470 3.000
VDY H11 C1 C2 109.470 3.000
VDY C5 C4 H41 109.470 3.000
VDY C5 C4 H42 109.470 3.000
VDY C5 C4 C3 109.470 3.000
VDY H41 C4 H42 107.900 3.000
VDY H41 C4 C3 109.470 3.000
VDY H42 C4 C3 109.470 3.000
VDY C4 C3 H31 108.340 3.000
VDY C4 C3 C2 109.470 3.000
VDY C4 C3 O1 109.470 3.000
VDY H31 C3 C2 108.340 3.000
VDY H31 C3 O1 109.470 3.000
VDY C2 C3 O1 109.470 3.000
VDY C3 C2 H22 109.470 3.000
VDY C3 C2 H21 109.470 3.000
VDY C3 C2 C1 111.000 3.000
VDY H22 C2 H21 107.900 3.000
VDY H22 C2 C1 109.470 3.000
VDY H21 C2 C1 109.470 3.000
VDY C3 O1 HO1 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
VDY var_1 HO2 O2 C25 C24 60.052 20.000 1
VDY var_2 O2 C25 C26 H261 -60.069 20.000 1
VDY var_3 O2 C25 C27 H271 179.984 20.000 1
VDY var_4 O2 C25 C24 C23 60.005 20.000 1
VDY var_5 C25 C24 C23 C22 -179.981 20.000 3
VDY var_6 C24 C23 C22 C20 -179.990 20.000 3
VDY var_7 C23 C22 C20 C17 179.965 20.000 3
VDY var_8 C22 C20 C21 H211 59.970 20.000 3
VDY var_9 C22 C20 C17 C16 62.853 20.000 3
VDY var_10 C20 C17 C13 C12 90.000 20.000 1
VDY var_11 C17 C13 C14 C15 60.000 20.000 1
VDY var_12 C17 C13 C18 H181 -168.969 20.000 1
VDY var_13 C17 C13 C12 C11 180.000 20.000 1
VDY var_14 C13 C12 C11 C9 -60.000 20.000 3
VDY var_15 C12 C11 C9 C8 60.000 20.000 3
VDY var_16 C20 C17 C16 C15 120.000 20.000 3
VDY var_17 C17 C16 C15 C14 30.000 20.000 3
VDY var_18 C16 C15 C14 C8 -150.000 20.000 3
VDY var_19 C15 C14 C8 C7 0.000 20.000 3
VDY var_20 C14 C8 C9 C11 -60.000 20.000 3
VDY CONST_1 C14 C8 C7 C6 -179.971 0.000 0
VDY var_21 C8 C7 C6 C5 179.992 20.000 1
VDY CONST_2 C7 C6 C5 C4 -179.987 0.000 0
VDY var_22 C6 C5 C10 C1 150.000 20.000 1
VDY CONST_3 C5 C10 C19 H191 -0.432 0.000 0
VDY var_23 C5 C10 C1 C2 60.000 20.000 3
VDY var_24 C10 C1 C2 C3 -60.000 20.000 3
VDY var_25 C6 C5 C4 C3 -120.000 20.000 3
VDY var_26 C5 C4 C3 O1 180.000 20.000 3
VDY var_27 C4 C3 C2 C1 60.000 20.000 3
VDY var_28 C4 C3 O1 HO1 -60.027 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
VDY chir_01 C3 O1 C2 C4 negativ
VDY chir_02 C13 C12 C14 C17 negativ
VDY chir_03 C14 C8 C13 C15 negativ
VDY chir_04 C17 C13 C16 C20 positiv
VDY chir_05 C20 C17 C21 C22 positiv
VDY chir_06 C25 O2 C24 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
VDY plan-1 C5 0.020
VDY plan-1 C4 0.020
VDY plan-1 C6 0.020
VDY plan-1 C10 0.020
VDY plan-1 C7 0.020
VDY plan-1 H61 0.020
VDY plan-1 H71 0.020
VDY plan-2 C7 0.020
VDY plan-2 C6 0.020
VDY plan-2 C8 0.020
VDY plan-2 H71 0.020
VDY plan-2 C9 0.020
VDY plan-2 C14 0.020
VDY plan-2 H61 0.020
VDY plan-3 C10 0.020
VDY plan-3 C1 0.020
VDY plan-3 C5 0.020
VDY plan-3 C19 0.020
VDY plan-3 H191 0.020
VDY plan-3 H192 0.020
# ------------------------------------------------------
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