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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
DDR DDR '(2S)-3-hydroxypropane-1,2-diyl didec' non-polymer 72 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDR
#
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
DDR O1 O O -0.500 0.000 0.000 0.000
DDR C1 C C 0.000 -0.875 0.125 -0.885
DDR C2 C CH2 0.000 -0.710 1.162 -1.967
DDR H21 H H 0.000 -1.546 1.863 -1.928
DDR H22 H H 0.000 -0.693 0.671 -2.942
DDR C3 C CH2 0.000 0.602 1.919 -1.752
DDR H31 H H 0.000 1.437 1.217 -1.789
DDR H32 H H 0.000 0.584 2.409 -0.776
DDR C4 C CH2 0.000 0.769 2.972 -2.849
DDR H41 H H 0.000 -0.068 3.672 -2.811
DDR H42 H H 0.000 0.786 2.480 -3.824
DDR C5 C CH2 0.000 2.081 3.729 -2.634
DDR H51 H H 0.000 2.916 3.026 -2.672
DDR H52A H H 0.000 2.062 4.218 -1.659
DDR C6 C CH2 0.000 2.249 4.781 -3.732
DDR H61 H H 0.000 1.412 5.482 -3.694
DDR H62 H H 0.000 2.266 4.290 -4.707
DDR C7 C CH2 0.000 3.561 5.538 -3.517
DDR H71 H H 0.000 4.396 4.836 -3.554
DDR H72 H H 0.000 3.542 6.028 -2.541
DDR C8 C CH2 0.000 3.729 6.591 -4.614
DDR H81 H H 0.000 2.892 7.292 -4.576
DDR H82 H H 0.000 3.746 6.099 -5.589
DDR C9 C CH2 0.000 5.041 7.348 -4.400
DDR H91 H H 0.000 5.876 6.645 -4.437
DDR H92 H H 0.000 5.022 7.837 -3.424
DDR C10 C CH3 0.000 5.208 8.400 -5.497
DDR H103 H H 0.000 4.399 9.084 -5.463
DDR H102 H H 0.000 6.117 8.926 -5.352
DDR H101 H H 0.000 5.226 7.927 -6.446
DDR O51 O O2 -0.500 -1.887 -0.610 -0.872
DDR C51 C CH2 0.000 -2.053 -1.640 0.200
DDR H511 H H 0.000 -2.052 -1.125 1.162
DDR H512 H H 0.000 -1.198 -2.317 0.149
DDR C52 C CH1 0.000 -3.349 -2.440 0.049
DDR H52 H H 0.000 -3.348 -3.250 0.792
DDR C53 C CH2 0.000 -3.405 -3.060 -1.348
DDR H531 H H 0.000 -4.367 -3.558 -1.485
DDR H532 H H 0.000 -2.600 -3.791 -1.454
DDR O53 O OH1 0.000 -3.253 -2.035 -2.331
DDR HO53 H H 0.000 -3.290 -2.427 -3.214
DDR O52 O O2 -0.500 -4.562 -1.595 0.269
DDR C21 C C 0.000 -5.603 -2.102 0.745
DDR O21 O O -0.500 -5.629 -3.318 1.037
DDR C22 C CH2 0.000 -6.823 -1.246 0.970
DDR H221 H H 0.000 -7.150 -0.822 0.019
DDR H222 H H 0.000 -6.577 -0.438 1.662
DDR C23 C CH2 0.000 -7.944 -2.103 1.561
DDR H231 H H 0.000 -7.615 -2.528 2.512
DDR H232 H H 0.000 -8.188 -2.911 0.868
DDR C24 C CH2 0.000 -9.183 -1.235 1.790
DDR H241 H H 0.000 -9.510 -0.811 0.839
DDR H242 H H 0.000 -8.937 -0.427 2.483
DDR C25 C CH2 0.000 -10.304 -2.092 2.382
DDR H251 H H 0.000 -9.975 -2.516 3.332
DDR H252 H H 0.000 -10.548 -2.900 1.689
DDR C26 C CH2 0.000 -11.543 -1.224 2.611
DDR H261 H H 0.000 -11.870 -0.799 1.659
DDR H262 H H 0.000 -11.297 -0.416 3.303
DDR C27 C CH2 0.000 -12.665 -2.080 3.202
DDR H271 H H 0.000 -12.335 -2.504 4.152
DDR H272 H H 0.000 -12.908 -2.888 2.509
DDR C28 C CH2 0.000 -13.903 -1.211 3.431
DDR H281 H H 0.000 -14.231 -0.787 2.479
DDR H282 H H 0.000 -13.658 -0.403 4.123
DDR C29 C CH2 0.000 -15.024 -2.068 4.022
DDR H291 H H 0.000 -14.694 -2.493 4.972
DDR H292 H H 0.000 -15.268 -2.876 3.328
DDR C30 C CH3 0.000 -16.262 -1.200 4.252
DDR H303 H H 0.000 -16.584 -0.786 3.330
DDR H302 H H 0.000 -17.042 -1.790 4.661
DDR H301 H H 0.000 -16.028 -0.414 4.925
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
DDR O1 n/a C1 START
DDR C1 O1 O51 .
DDR C2 C1 C3 .
DDR H21 C2 . .
DDR H22 C2 . .
DDR C3 C2 C4 .
DDR H31 C3 . .
DDR H32 C3 . .
DDR C4 C3 C5 .
DDR H41 C4 . .
DDR H42 C4 . .
DDR C5 C4 C6 .
DDR H51 C5 . .
DDR H52A C5 . .
DDR C6 C5 C7 .
DDR H61 C6 . .
DDR H62 C6 . .
DDR C7 C6 C8 .
DDR H71 C7 . .
DDR H72 C7 . .
DDR C8 C7 C9 .
DDR H81 C8 . .
DDR H82 C8 . .
DDR C9 C8 C10 .
DDR H91 C9 . .
DDR H92 C9 . .
DDR C10 C9 H101 .
DDR H103 C10 . .
DDR H102 C10 . .
DDR H101 C10 . .
DDR O51 C1 C51 .
DDR C51 O51 C52 .
DDR H511 C51 . .
DDR H512 C51 . .
DDR C52 C51 O52 .
DDR H52 C52 . .
DDR C53 C52 O53 .
DDR H531 C53 . .
DDR H532 C53 . .
DDR O53 C53 HO53 .
DDR HO53 O53 . .
DDR O52 C52 C21 .
DDR C21 O52 C22 .
DDR O21 C21 . .
DDR C22 C21 C23 .
DDR H221 C22 . .
DDR H222 C22 . .
DDR C23 C22 C24 .
DDR H231 C23 . .
DDR H232 C23 . .
DDR C24 C23 C25 .
DDR H241 C24 . .
DDR H242 C24 . .
DDR C25 C24 C26 .
DDR H251 C25 . .
DDR H252 C25 . .
DDR C26 C25 C27 .
DDR H261 C26 . .
DDR H262 C26 . .
DDR C27 C26 C28 .
DDR H271 C27 . .
DDR H272 C27 . .
DDR C28 C27 C29 .
DDR H281 C28 . .
DDR H282 C28 . .
DDR C29 C28 C30 .
DDR H291 C29 . .
DDR H292 C29 . .
DDR C30 C29 H301 .
DDR H303 C30 . .
DDR H302 C30 . .
DDR H301 C30 . END
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
DDR C30 C29 single 1.513 0.020
DDR C29 C28 single 1.524 0.020
DDR C9 C8 single 1.524 0.020
DDR C8 C7 single 1.524 0.020
DDR C10 C9 single 1.513 0.020
DDR C28 C27 single 1.524 0.020
DDR C7 C6 single 1.524 0.020
DDR C6 C5 single 1.524 0.020
DDR C27 C26 single 1.524 0.020
DDR C5 C4 single 1.524 0.020
DDR C26 C25 single 1.524 0.020
DDR C4 C3 single 1.524 0.020
DDR C25 C24 single 1.524 0.020
DDR C3 C2 single 1.524 0.020
DDR C2 C1 single 1.510 0.020
DDR C24 C23 single 1.524 0.020
DDR C23 C22 single 1.524 0.020
DDR C1 O1 deloc 1.220 0.020
DDR O51 C1 deloc 1.454 0.020
DDR O21 C21 deloc 1.220 0.020
DDR C22 C21 single 1.510 0.020
DDR C51 O51 single 1.426 0.020
DDR C21 O52 deloc 1.454 0.020
DDR O52 C52 single 1.426 0.020
DDR C52 C51 single 1.524 0.020
DDR C53 C52 single 1.524 0.020
DDR O53 C53 single 1.432 0.020
DDR H221 C22 single 1.092 0.020
DDR H222 C22 single 1.092 0.020
DDR H231 C23 single 1.092 0.020
DDR H232 C23 single 1.092 0.020
DDR H241 C24 single 1.092 0.020
DDR H242 C24 single 1.092 0.020
DDR H251 C25 single 1.092 0.020
DDR H252 C25 single 1.092 0.020
DDR H261 C26 single 1.092 0.020
DDR H262 C26 single 1.092 0.020
DDR H271 C27 single 1.092 0.020
DDR H272 C27 single 1.092 0.020
DDR H281 C28 single 1.092 0.020
DDR H282 C28 single 1.092 0.020
DDR H291 C29 single 1.092 0.020
DDR H292 C29 single 1.092 0.020
DDR H301 C30 single 1.059 0.020
DDR H302 C30 single 1.059 0.020
DDR H303 C30 single 1.059 0.020
DDR H52 C52 single 1.099 0.020
DDR H531 C53 single 1.092 0.020
DDR H532 C53 single 1.092 0.020
DDR HO53 O53 single 0.967 0.020
DDR H511 C51 single 1.092 0.020
DDR H512 C51 single 1.092 0.020
DDR H21 C2 single 1.092 0.020
DDR H22 C2 single 1.092 0.020
DDR H31 C3 single 1.092 0.020
DDR H32 C3 single 1.092 0.020
DDR H41 C4 single 1.092 0.020
DDR H42 C4 single 1.092 0.020
DDR H51 C5 single 1.092 0.020
DDR H52A C5 single 1.092 0.020
DDR H61 C6 single 1.092 0.020
DDR H62 C6 single 1.092 0.020
DDR H71 C7 single 1.092 0.020
DDR H72 C7 single 1.092 0.020
DDR H81 C8 single 1.092 0.020
DDR H82 C8 single 1.092 0.020
DDR H91 C9 single 1.092 0.020
DDR H92 C9 single 1.092 0.020
DDR H101 C10 single 1.059 0.020
DDR H102 C10 single 1.059 0.020
DDR H103 C10 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
DDR O1 C1 C2 120.500 3.000
DDR O1 C1 O51 119.000 3.000
DDR C2 C1 O51 120.000 3.000
DDR C1 C2 H21 109.470 3.000
DDR C1 C2 H22 109.470 3.000
DDR C1 C2 C3 109.470 3.000
DDR H21 C2 H22 107.900 3.000
DDR H21 C2 C3 109.470 3.000
DDR H22 C2 C3 109.470 3.000
DDR C2 C3 H31 109.470 3.000
DDR C2 C3 H32 109.470 3.000
DDR C2 C3 C4 111.000 3.000
DDR H31 C3 H32 107.900 3.000
DDR H31 C3 C4 109.470 3.000
DDR H32 C3 C4 109.470 3.000
DDR C3 C4 H41 109.470 3.000
DDR C3 C4 H42 109.470 3.000
DDR C3 C4 C5 111.000 3.000
DDR H41 C4 H42 107.900 3.000
DDR H41 C4 C5 109.470 3.000
DDR H42 C4 C5 109.470 3.000
DDR C4 C5 H51 109.470 3.000
DDR C4 C5 H52A 109.470 3.000
DDR C4 C5 C6 111.000 3.000
DDR H51 C5 H52A 107.900 3.000
DDR H51 C5 C6 109.470 3.000
DDR H52A C5 C6 109.470 3.000
DDR C5 C6 H61 109.470 3.000
DDR C5 C6 H62 109.470 3.000
DDR C5 C6 C7 111.000 3.000
DDR H61 C6 H62 107.900 3.000
DDR H61 C6 C7 109.470 3.000
DDR H62 C6 C7 109.470 3.000
DDR C6 C7 H71 109.470 3.000
DDR C6 C7 H72 109.470 3.000
DDR C6 C7 C8 111.000 3.000
DDR H71 C7 H72 107.900 3.000
DDR H71 C7 C8 109.470 3.000
DDR H72 C7 C8 109.470 3.000
DDR C7 C8 H81 109.470 3.000
DDR C7 C8 H82 109.470 3.000
DDR C7 C8 C9 111.000 3.000
DDR H81 C8 H82 107.900 3.000
DDR H81 C8 C9 109.470 3.000
DDR H82 C8 C9 109.470 3.000
DDR C8 C9 H91 109.470 3.000
DDR C8 C9 H92 109.470 3.000
DDR C8 C9 C10 111.000 3.000
DDR H91 C9 H92 107.900 3.000
DDR H91 C9 C10 109.470 3.000
DDR H92 C9 C10 109.470 3.000
DDR C9 C10 H103 109.470 3.000
DDR C9 C10 H102 109.470 3.000
DDR C9 C10 H101 109.470 3.000
DDR H103 C10 H102 109.470 3.000
DDR H103 C10 H101 109.470 3.000
DDR H102 C10 H101 109.470 3.000
DDR C1 O51 C51 120.000 3.000
DDR O51 C51 H511 109.470 3.000
DDR O51 C51 H512 109.470 3.000
DDR O51 C51 C52 109.470 3.000
DDR H511 C51 H512 107.900 3.000
DDR H511 C51 C52 109.470 3.000
DDR H512 C51 C52 109.470 3.000
DDR C51 C52 H52 108.340 3.000
DDR C51 C52 C53 109.470 3.000
DDR C51 C52 O52 109.470 3.000
DDR H52 C52 C53 108.340 3.000
DDR H52 C52 O52 109.470 3.000
DDR C53 C52 O52 109.470 3.000
DDR C52 C53 H531 109.470 3.000
DDR C52 C53 H532 109.470 3.000
DDR C52 C53 O53 109.470 3.000
DDR H531 C53 H532 107.900 3.000
DDR H531 C53 O53 109.470 3.000
DDR H532 C53 O53 109.470 3.000
DDR C53 O53 HO53 109.470 3.000
DDR C52 O52 C21 111.800 3.000
DDR O52 C21 O21 119.000 3.000
DDR O52 C21 C22 120.000 3.000
DDR O21 C21 C22 120.500 3.000
DDR C21 C22 H221 109.470 3.000
DDR C21 C22 H222 109.470 3.000
DDR C21 C22 C23 109.470 3.000
DDR H221 C22 H222 107.900 3.000
DDR H221 C22 C23 109.470 3.000
DDR H222 C22 C23 109.470 3.000
DDR C22 C23 H231 109.470 3.000
DDR C22 C23 H232 109.470 3.000
DDR C22 C23 C24 111.000 3.000
DDR H231 C23 H232 107.900 3.000
DDR H231 C23 C24 109.470 3.000
DDR H232 C23 C24 109.470 3.000
DDR C23 C24 H241 109.470 3.000
DDR C23 C24 H242 109.470 3.000
DDR C23 C24 C25 111.000 3.000
DDR H241 C24 H242 107.900 3.000
DDR H241 C24 C25 109.470 3.000
DDR H242 C24 C25 109.470 3.000
DDR C24 C25 H251 109.470 3.000
DDR C24 C25 H252 109.470 3.000
DDR C24 C25 C26 111.000 3.000
DDR H251 C25 H252 107.900 3.000
DDR H251 C25 C26 109.470 3.000
DDR H252 C25 C26 109.470 3.000
DDR C25 C26 H261 109.470 3.000
DDR C25 C26 H262 109.470 3.000
DDR C25 C26 C27 111.000 3.000
DDR H261 C26 H262 107.900 3.000
DDR H261 C26 C27 109.470 3.000
DDR H262 C26 C27 109.470 3.000
DDR C26 C27 H271 109.470 3.000
DDR C26 C27 H272 109.470 3.000
DDR C26 C27 C28 111.000 3.000
DDR H271 C27 H272 107.900 3.000
DDR H271 C27 C28 109.470 3.000
DDR H272 C27 C28 109.470 3.000
DDR C27 C28 H281 109.470 3.000
DDR C27 C28 H282 109.470 3.000
DDR C27 C28 C29 111.000 3.000
DDR H281 C28 H282 107.900 3.000
DDR H281 C28 C29 109.470 3.000
DDR H282 C28 C29 109.470 3.000
DDR C28 C29 H291 109.470 3.000
DDR C28 C29 H292 109.470 3.000
DDR C28 C29 C30 111.000 3.000
DDR H291 C29 H292 107.900 3.000
DDR H291 C29 C30 109.470 3.000
DDR H292 C29 C30 109.470 3.000
DDR C29 C30 H303 109.470 3.000
DDR C29 C30 H302 109.470 3.000
DDR C29 C30 H301 109.470 3.000
DDR H303 C30 H302 109.470 3.000
DDR H303 C30 H301 109.470 3.000
DDR H302 C30 H301 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
DDR var_1 O1 C1 C2 C3 0.006 20.000 3
DDR var_2 C1 C2 C3 C4 -179.991 20.000 3
DDR var_3 C2 C3 C4 C5 180.000 20.000 3
DDR var_4 C3 C4 C5 C6 179.986 20.000 3
DDR var_5 C4 C5 C6 C7 179.981 20.000 3
DDR var_6 C5 C6 C7 C8 180.000 20.000 3
DDR var_7 C6 C7 C8 C9 -179.981 20.000 3
DDR var_8 C7 C8 C9 C10 180.000 20.000 3
DDR var_9 C8 C9 C10 H101 -59.960 20.000 3
DDR var_10 O1 C1 O51 C51 -0.018 20.000 1
DDR var_11 C1 O51 C51 C52 -179.988 20.000 1
DDR var_12 O51 C51 C52 O52 -66.694 20.000 3
DDR var_13 C51 C52 C53 O53 -55.068 20.000 3
DDR var_14 C52 C53 O53 HO53 -179.937 20.000 1
DDR var_15 C51 C52 O52 C21 -149.376 20.000 1
DDR var_16 C52 O52 C21 C22 179.762 20.000 1
DDR var_17 O52 C21 C22 C23 -179.717 20.000 3
DDR var_18 C21 C22 C23 C24 -179.999 20.000 3
DDR var_19 C22 C23 C24 C25 180.000 20.000 3
DDR var_20 C23 C24 C25 C26 180.000 20.000 3
DDR var_21 C24 C25 C26 C27 -179.998 20.000 3
DDR var_22 C25 C26 C27 C28 180.000 20.000 3
DDR var_23 C26 C27 C28 C29 179.998 20.000 3
DDR var_24 C27 C28 C29 C30 179.960 20.000 3
DDR var_25 C28 C29 C30 H301 -59.994 20.000 3
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
DDR chir_01 C52 O52 C53 C51 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
DDR plan-1 C21 0.020
DDR plan-1 O21 0.020
DDR plan-1 C22 0.020
DDR plan-1 O52 0.020
DDR plan-2 C1 0.020
DDR plan-2 O51 0.020
DDR plan-2 O1 0.020
DDR plan-2 C2 0.020
# ------------------------------------------------------
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