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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
VDX VDX '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer 74 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VDX
#
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
VDX O1 O OH1 0.000 0.000 0.000 0.000
VDX HO1 H H 0.000 -0.802 -0.295 -0.451
VDX C1 C CH1 0.000 0.517 -1.067 0.797
VDX H11 H H 0.000 0.747 -1.929 0.156
VDX C10 C C 0.000 -0.504 -1.470 1.847
VDX C19 C C2 0.000 -1.194 -2.605 1.752
VDX H192 H H 0.000 -1.038 -3.268 0.914
VDX H191 H H 0.000 -1.914 -2.870 2.511
VDX C5 C C 0.000 -0.697 -0.533 2.973
VDX C4 C CH2 0.000 0.554 0.061 3.588
VDX H41 H H 0.000 1.078 -0.697 4.173
VDX H42 H H 0.000 0.289 0.900 4.235
VDX C3 C CH1 0.000 1.461 0.553 2.457
VDX H31 H H 0.000 0.947 1.346 1.895
VDX C2 C CH2 0.000 1.789 -0.606 1.515
VDX H22 H H 0.000 2.202 -1.435 2.094
VDX H21 H H 0.000 2.525 -0.276 0.779
VDX O2 O OH1 0.000 2.673 1.071 3.010
VDX HO2 H H 0.000 2.467 1.807 3.602
VDX C6 C C1 0.000 -1.927 -0.227 3.436
VDX H61 H H 0.000 -2.037 0.455 4.262
VDX C7 C C1 0.000 -3.112 -0.822 2.815
VDX H71 H H 0.000 -3.002 -1.505 1.989
VDX C8 C C 0.000 -4.327 -0.520 3.272
VDX C14 C CH1 0.000 -5.575 -1.098 2.677
VDX H141 H H 0.000 -6.116 -1.703 3.419
VDX C15 C CH2 0.000 -5.419 -1.865 1.362
VDX H151 H H 0.000 -5.147 -2.912 1.515
VDX H152 H H 0.000 -4.700 -1.398 0.686
VDX C16 C CH2 0.000 -6.843 -1.782 0.744
VDX H161 H H 0.000 -7.430 -2.669 0.993
VDX H162 H H 0.000 -6.793 -1.673 -0.341
VDX C17 C CH1 0.000 -7.514 -0.527 1.362
VDX H171 H H 0.000 -8.373 -0.820 1.982
VDX C13 C CT 0.000 -6.437 0.115 2.222
VDX C18 C CH3 0.000 -5.558 1.008 1.344
VDX H183 H H 0.000 -5.259 0.471 0.480
VDX H182 H H 0.000 -6.105 1.867 1.052
VDX H181 H H 0.000 -4.699 1.306 1.888
VDX C12 C CH2 0.000 -6.844 0.876 3.456
VDX H121 H H 0.000 -7.309 0.201 4.177
VDX H122 H H 0.000 -7.550 1.667 3.193
VDX C11 C CH2 0.000 -5.582 1.499 4.074
VDX H111 H H 0.000 -5.874 2.045 4.973
VDX H112 H H 0.000 -5.153 2.195 3.349
VDX C9 C CH2 0.000 -4.546 0.436 4.436
VDX H92 H H 0.000 -4.901 -0.121 5.304
VDX H91 H H 0.000 -3.604 0.932 4.683
VDX C20 C CH1 0.000 -7.958 0.435 0.260
VDX H201 H H 0.000 -7.092 0.709 -0.359
VDX C21 C CH3 0.000 -8.552 1.694 0.892
VDX H213 H H 0.000 -7.821 2.165 1.498
VDX H212 H H 0.000 -8.860 2.362 0.129
VDX H211 H H 0.000 -9.387 1.432 1.488
VDX C22 C CH2 0.000 -9.015 -0.244 -0.614
VDX H221 H H 0.000 -9.875 -0.517 0.001
VDX H222 H H 0.000 -8.590 -1.143 -1.065
VDX C23 C CH2 0.000 -9.460 0.718 -1.716
VDX H231 H H 0.000 -8.599 0.991 -2.330
VDX H232 H H 0.000 -9.883 1.618 -1.264
VDX C24 C CH2 0.000 -10.516 0.041 -2.590
VDX H241 H H 0.000 -11.376 -0.231 -1.975
VDX H242 H H 0.000 -10.092 -0.860 -3.039
VDX C25 C CT 0.000 -10.961 1.003 -3.694
VDX C27 C CH3 0.000 -11.554 2.263 -3.062
VDX H273 H H 0.000 -10.823 2.734 -2.456
VDX H272 H H 0.000 -11.862 2.931 -3.824
VDX H271 H H 0.000 -12.390 2.001 -2.465
VDX C26 C CH3 0.000 -12.017 0.325 -4.567
VDX H263 H H 0.000 -11.608 -0.548 -5.005
VDX H262 H H 0.000 -12.853 0.062 -3.971
VDX H261 H H 0.000 -12.326 0.991 -5.331
VDX O3 O OH1 0.000 -9.834 1.359 -4.498
VDX HO3 H H 0.000 -9.459 0.562 -4.897
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
VDX O1 n/a C1 START
VDX HO1 O1 . .
VDX C1 O1 C10 .
VDX H11 C1 . .
VDX C10 C1 C5 .
VDX C19 C10 H191 .
VDX H192 C19 . .
VDX H191 C19 . .
VDX C5 C10 C6 .
VDX C4 C5 C3 .
VDX H41 C4 . .
VDX H42 C4 . .
VDX C3 C4 O2 .
VDX H31 C3 . .
VDX C2 C3 H21 .
VDX H22 C2 . .
VDX H21 C2 . .
VDX O2 C3 HO2 .
VDX HO2 O2 . .
VDX C6 C5 C7 .
VDX H61 C6 . .
VDX C7 C6 C8 .
VDX H71 C7 . .
VDX C8 C7 C14 .
VDX C14 C8 C15 .
VDX H141 C14 . .
VDX C15 C14 C16 .
VDX H151 C15 . .
VDX H152 C15 . .
VDX C16 C15 C17 .
VDX H161 C16 . .
VDX H162 C16 . .
VDX C17 C16 C20 .
VDX H171 C17 . .
VDX C13 C17 C12 .
VDX C18 C13 H181 .
VDX H183 C18 . .
VDX H182 C18 . .
VDX H181 C18 . .
VDX C12 C13 C11 .
VDX H121 C12 . .
VDX H122 C12 . .
VDX C11 C12 C9 .
VDX H111 C11 . .
VDX H112 C11 . .
VDX C9 C11 H91 .
VDX H92 C9 . .
VDX H91 C9 . .
VDX C20 C17 C22 .
VDX H201 C20 . .
VDX C21 C20 H211 .
VDX H213 C21 . .
VDX H212 C21 . .
VDX H211 C21 . .
VDX C22 C20 C23 .
VDX H221 C22 . .
VDX H222 C22 . .
VDX C23 C22 C24 .
VDX H231 C23 . .
VDX H232 C23 . .
VDX C24 C23 C25 .
VDX H241 C24 . .
VDX H242 C24 . .
VDX C25 C24 O3 .
VDX C27 C25 H271 .
VDX H273 C27 . .
VDX H272 C27 . .
VDX H271 C27 . .
VDX C26 C25 H261 .
VDX H263 C26 . .
VDX H262 C26 . .
VDX H261 C26 . .
VDX O3 C25 HO3 .
VDX HO3 O3 . END
VDX C1 C2 . ADD
VDX C8 C9 . ADD
VDX 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
VDX O2 C3 single 1.432 0.020
VDX HO2 O2 single 0.967 0.020
VDX O3 C25 single 1.432 0.020
VDX HO3 O3 single 0.967 0.020
VDX C1 C2 single 1.524 0.020
VDX C10 C1 single 1.500 0.020
VDX C1 O1 single 1.432 0.020
VDX H11 C1 single 1.099 0.020
VDX C2 C3 single 1.524 0.020
VDX H21 C2 single 1.092 0.020
VDX H22 C2 single 1.092 0.020
VDX C3 C4 single 1.524 0.020
VDX H31 C3 single 1.099 0.020
VDX C4 C5 single 1.510 0.020
VDX H41 C4 single 1.092 0.020
VDX H42 C4 single 1.092 0.020
VDX C6 C5 double 1.340 0.020
VDX C5 C10 single 1.460 0.020
VDX C7 C6 single 1.460 0.020
VDX H61 C6 single 1.077 0.020
VDX C8 C7 double 1.340 0.020
VDX H71 C7 single 1.077 0.020
VDX C8 C9 single 1.510 0.020
VDX C14 C8 single 1.500 0.020
VDX C9 C11 single 1.524 0.020
VDX H91 C9 single 1.092 0.020
VDX H92 C9 single 1.092 0.020
VDX C19 C10 double 1.320 0.020
VDX C11 C12 single 1.524 0.020
VDX H111 C11 single 1.092 0.020
VDX H112 C11 single 1.092 0.020
VDX C12 C13 single 1.524 0.020
VDX H121 C12 single 1.092 0.020
VDX H122 C12 single 1.092 0.020
VDX C13 C14 single 1.524 0.020
VDX C13 C17 single 1.524 0.020
VDX C18 C13 single 1.524 0.020
VDX C15 C14 single 1.524 0.020
VDX H141 C14 single 1.099 0.020
VDX C16 C15 single 1.524 0.020
VDX H151 C15 single 1.092 0.020
VDX H152 C15 single 1.092 0.020
VDX C17 C16 single 1.524 0.020
VDX H161 C16 single 1.092 0.020
VDX H162 C16 single 1.092 0.020
VDX C20 C17 single 1.524 0.020
VDX H171 C17 single 1.099 0.020
VDX H181 C18 single 1.059 0.020
VDX H182 C18 single 1.059 0.020
VDX H183 C18 single 1.059 0.020
VDX H191 C19 single 1.077 0.020
VDX H192 C19 single 1.077 0.020
VDX C21 C20 single 1.524 0.020
VDX C22 C20 single 1.524 0.020
VDX H201 C20 single 1.099 0.020
VDX H211 C21 single 1.059 0.020
VDX H212 C21 single 1.059 0.020
VDX H213 C21 single 1.059 0.020
VDX C23 C22 single 1.524 0.020
VDX H221 C22 single 1.092 0.020
VDX H222 C22 single 1.092 0.020
VDX C24 C23 single 1.524 0.020
VDX H231 C23 single 1.092 0.020
VDX H232 C23 single 1.092 0.020
VDX C25 C24 single 1.524 0.020
VDX H241 C24 single 1.092 0.020
VDX H242 C24 single 1.092 0.020
VDX C26 C25 single 1.524 0.020
VDX C27 C25 single 1.524 0.020
VDX H261 C26 single 1.059 0.020
VDX H262 C26 single 1.059 0.020
VDX H263 C26 single 1.059 0.020
VDX H271 C27 single 1.059 0.020
VDX H272 C27 single 1.059 0.020
VDX H273 C27 single 1.059 0.020
VDX HO1 O1 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
VDX HO1 O1 C1 109.470 3.000
VDX O1 C1 H11 109.470 3.000
VDX O1 C1 C10 109.470 3.000
VDX O1 C1 C2 109.470 3.000
VDX H11 C1 C10 108.810 3.000
VDX H11 C1 C2 108.340 3.000
VDX C10 C1 C2 109.470 3.000
VDX C1 C10 C19 120.000 3.000
VDX C1 C10 C5 120.000 3.000
VDX C19 C10 C5 120.000 3.000
VDX C10 C19 H192 120.000 3.000
VDX C10 C19 H191 120.000 3.000
VDX H192 C19 H191 120.000 3.000
VDX C10 C5 C4 120.000 3.000
VDX C10 C5 C6 120.000 3.000
VDX C4 C5 C6 120.000 3.000
VDX C5 C4 H41 109.470 3.000
VDX C5 C4 H42 109.470 3.000
VDX C5 C4 C3 109.470 3.000
VDX H41 C4 H42 107.900 3.000
VDX H41 C4 C3 109.470 3.000
VDX H42 C4 C3 109.470 3.000
VDX C4 C3 H31 108.340 3.000
VDX C4 C3 C2 109.470 3.000
VDX C4 C3 O2 109.470 3.000
VDX H31 C3 C2 108.340 3.000
VDX H31 C3 O2 109.470 3.000
VDX C2 C3 O2 109.470 3.000
VDX C3 C2 H22 109.470 3.000
VDX C3 C2 H21 109.470 3.000
VDX C3 C2 C1 111.000 3.000
VDX H22 C2 H21 107.900 3.000
VDX H22 C2 C1 109.470 3.000
VDX H21 C2 C1 109.470 3.000
VDX C3 O2 HO2 109.470 3.000
VDX C5 C6 H61 120.000 3.000
VDX C5 C6 C7 120.000 3.000
VDX H61 C6 C7 120.000 3.000
VDX C6 C7 H71 120.000 3.000
VDX C6 C7 C8 120.000 3.000
VDX H71 C7 C8 120.000 3.000
VDX C7 C8 C14 120.000 3.000
VDX C7 C8 C9 120.000 3.000
VDX C14 C8 C9 120.000 3.000
VDX C8 C14 H141 108.810 3.000
VDX C8 C14 C15 109.470 3.000
VDX C8 C14 C13 109.470 3.000
VDX H141 C14 C15 108.340 3.000
VDX H141 C14 C13 108.340 3.000
VDX C15 C14 C13 111.000 3.000
VDX C14 C15 H151 109.470 3.000
VDX C14 C15 H152 109.470 3.000
VDX C14 C15 C16 111.000 3.000
VDX H151 C15 H152 107.900 3.000
VDX H151 C15 C16 109.470 3.000
VDX H152 C15 C16 109.470 3.000
VDX C15 C16 H161 109.470 3.000
VDX C15 C16 H162 109.470 3.000
VDX C15 C16 C17 111.000 3.000
VDX H161 C16 H162 107.900 3.000
VDX H161 C16 C17 109.470 3.000
VDX H162 C16 C17 109.470 3.000
VDX C16 C17 H171 108.340 3.000
VDX C16 C17 C13 111.000 3.000
VDX C16 C17 C20 111.000 3.000
VDX H171 C17 C13 108.340 3.000
VDX H171 C17 C20 108.340 3.000
VDX C13 C17 C20 111.000 3.000
VDX C17 C13 C18 111.000 3.000
VDX C17 C13 C12 111.000 3.000
VDX C17 C13 C14 111.000 3.000
VDX C18 C13 C12 111.000 3.000
VDX C18 C13 C14 111.000 3.000
VDX C12 C13 C14 111.000 3.000
VDX C13 C18 H183 109.470 3.000
VDX C13 C18 H182 109.470 3.000
VDX C13 C18 H181 109.470 3.000
VDX H183 C18 H182 109.470 3.000
VDX H183 C18 H181 109.470 3.000
VDX H182 C18 H181 109.470 3.000
VDX C13 C12 H121 109.470 3.000
VDX C13 C12 H122 109.470 3.000
VDX C13 C12 C11 111.000 3.000
VDX H121 C12 H122 107.900 3.000
VDX H121 C12 C11 109.470 3.000
VDX H122 C12 C11 109.470 3.000
VDX C12 C11 H111 109.470 3.000
VDX C12 C11 H112 109.470 3.000
VDX C12 C11 C9 111.000 3.000
VDX H111 C11 H112 107.900 3.000
VDX H111 C11 C9 109.470 3.000
VDX H112 C11 C9 109.470 3.000
VDX C11 C9 H92 109.470 3.000
VDX C11 C9 H91 109.470 3.000
VDX C11 C9 C8 109.470 3.000
VDX H92 C9 H91 107.900 3.000
VDX H92 C9 C8 109.470 3.000
VDX H91 C9 C8 109.470 3.000
VDX C17 C20 H201 108.340 3.000
VDX C17 C20 C21 111.000 3.000
VDX C17 C20 C22 111.000 3.000
VDX H201 C20 C21 108.340 3.000
VDX H201 C20 C22 108.340 3.000
VDX C21 C20 C22 111.000 3.000
VDX C20 C21 H213 109.470 3.000
VDX C20 C21 H212 109.470 3.000
VDX C20 C21 H211 109.470 3.000
VDX H213 C21 H212 109.470 3.000
VDX H213 C21 H211 109.470 3.000
VDX H212 C21 H211 109.470 3.000
VDX C20 C22 H221 109.470 3.000
VDX C20 C22 H222 109.470 3.000
VDX C20 C22 C23 111.000 3.000
VDX H221 C22 H222 107.900 3.000
VDX H221 C22 C23 109.470 3.000
VDX H222 C22 C23 109.470 3.000
VDX C22 C23 H231 109.470 3.000
VDX C22 C23 H232 109.470 3.000
VDX C22 C23 C24 111.000 3.000
VDX H231 C23 H232 107.900 3.000
VDX H231 C23 C24 109.470 3.000
VDX H232 C23 C24 109.470 3.000
VDX C23 C24 H241 109.470 3.000
VDX C23 C24 H242 109.470 3.000
VDX C23 C24 C25 111.000 3.000
VDX H241 C24 H242 107.900 3.000
VDX H241 C24 C25 109.470 3.000
VDX H242 C24 C25 109.470 3.000
VDX C24 C25 C27 111.000 3.000
VDX C24 C25 C26 111.000 3.000
VDX C24 C25 O3 109.470 3.000
VDX C27 C25 C26 111.000 3.000
VDX C27 C25 O3 109.470 3.000
VDX C26 C25 O3 109.470 3.000
VDX C25 C27 H273 109.470 3.000
VDX C25 C27 H272 109.470 3.000
VDX C25 C27 H271 109.470 3.000
VDX H273 C27 H272 109.470 3.000
VDX H273 C27 H271 109.470 3.000
VDX H272 C27 H271 109.470 3.000
VDX C25 C26 H263 109.470 3.000
VDX C25 C26 H262 109.470 3.000
VDX C25 C26 H261 109.470 3.000
VDX H263 C26 H262 109.470 3.000
VDX H263 C26 H261 109.470 3.000
VDX H262 C26 H261 109.470 3.000
VDX 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
VDX var_1 HO1 O1 C1 C10 -61.025 20.000 1
VDX var_2 O1 C1 C2 C3 60.000 20.000 3
VDX var_3 O1 C1 C10 C5 -60.000 20.000 3
VDX CONST_1 C1 C10 C19 H191 179.960 0.000 0
VDX var_4 C1 C10 C5 C6 150.000 20.000 1
VDX var_5 C10 C5 C4 C3 60.000 20.000 3
VDX var_6 C5 C4 C3 O2 180.000 20.000 3
VDX var_7 C4 C3 C2 C1 60.000 20.000 3
VDX var_8 C4 C3 O2 HO2 -60.029 20.000 1
VDX CONST_2 C10 C5 C6 C7 -0.329 0.000 0
VDX var_9 C5 C6 C7 C8 -179.972 20.000 1
VDX CONST_3 C6 C7 C8 C14 -179.962 0.000 0
VDX var_10 C7 C8 C9 C11 120.000 20.000 3
VDX var_11 C7 C8 C14 C15 0.000 20.000 3
VDX var_12 C8 C14 C15 C16 -150.000 20.000 3
VDX var_13 C14 C15 C16 C17 30.000 20.000 3
VDX var_14 C15 C16 C17 C20 120.000 20.000 3
VDX var_15 C16 C17 C13 C12 -150.000 20.000 1
VDX var_16 C17 C13 C14 C8 180.000 20.000 1
VDX var_17 C17 C13 C18 H181 -168.944 20.000 1
VDX var_18 C17 C13 C12 C11 180.000 20.000 1
VDX var_19 C13 C12 C11 C9 -60.000 20.000 3
VDX var_20 C12 C11 C9 C8 60.000 20.000 3
VDX var_21 C16 C17 C20 C22 62.813 20.000 3
VDX var_22 C17 C20 C21 H211 -60.043 20.000 3
VDX var_23 C17 C20 C22 C23 179.966 20.000 3
VDX var_24 C20 C22 C23 C24 -179.989 20.000 3
VDX var_25 C22 C23 C24 C25 -179.932 20.000 3
VDX var_26 C23 C24 C25 O3 59.963 20.000 1
VDX var_27 C24 C25 C27 H271 -60.032 20.000 1
VDX var_28 C24 C25 C26 H261 179.968 20.000 1
VDX var_29 C24 C25 O3 HO3 60.020 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
VDX chir_01 C1 C2 C10 O1 negativ
VDX chir_02 C3 O2 C2 C4 negativ
VDX chir_03 C13 C12 C14 C17 negativ
VDX chir_04 C14 C8 C13 C15 negativ
VDX chir_05 C17 C13 C16 C20 positiv
VDX chir_06 C20 C17 C21 C22 positiv
VDX chir_07 C25 O3 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
VDX plan-1 C5 0.020
VDX plan-1 C4 0.020
VDX plan-1 C6 0.020
VDX plan-1 C10 0.020
VDX plan-1 C7 0.020
VDX plan-1 H61 0.020
VDX plan-1 H71 0.020
VDX plan-2 C7 0.020
VDX plan-2 C6 0.020
VDX plan-2 C8 0.020
VDX plan-2 H71 0.020
VDX plan-2 C9 0.020
VDX plan-2 C14 0.020
VDX plan-2 H61 0.020
VDX plan-3 C10 0.020
VDX plan-3 C1 0.020
VDX plan-3 C5 0.020
VDX plan-3 C19 0.020
VDX plan-3 H191 0.020
VDX plan-3 H192 0.020
# ------------------------------------------------------
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