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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
DPG DPG '"PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-' non-polymer 152 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPG
#
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
DPG O11 O OP -0.666 0.000 0.000 0.000
DPG P2 P P 0.000 -0.654 -1.329 0.311
DPG O9 O OP -0.666 -0.643 -1.559 1.806
DPG O10 O OP -0.666 0.110 -2.440 -0.376
DPG O8 O O2 0.000 -2.174 -1.316 -0.219
DPG C6 C CH2 0.000 -2.840 -0.252 0.464
DPG H61 H H 0.000 -2.341 0.693 0.238
DPG H62 H H 0.000 -2.805 -0.432 1.540
DPG C5 C CH1 0.000 -4.298 -0.184 0.003
DPG H5 H H 0.000 -4.798 -1.135 0.231
DPG O7 O OH1 0.000 -4.342 0.051 -1.406
DPG HO7 H H 0.000 -3.901 0.888 -1.607
DPG C4 C CH2 0.000 -5.011 0.955 0.733
DPG H41 H H 0.000 -4.512 1.900 0.508
DPG H42 H H 0.000 -4.976 0.774 1.810
DPG O6 O O2 0.000 -6.372 1.019 0.303
DPG P1 P P 0.000 -7.058 2.233 1.107
DPG O4 O OP -0.500 -6.977 1.969 2.564
DPG O5 O OP -0.500 -6.347 3.497 0.794
DPG O3 O O2 0.000 -8.601 2.362 0.668
DPG C3 C CH2 0.000 -9.152 3.451 1.412
DPG H31 H H 0.000 -8.603 4.366 1.178
DPG H32 H H 0.000 -9.067 3.241 2.481
DPG C2 C CH1 0.000 -10.626 3.629 1.042
DPG H2 H H 0.000 -11.049 4.466 1.614
DPG O2 O O2 0.000 -11.341 2.431 1.350
DPG C41 C CH2 0.000 -11.808 2.562 2.694
DPG H411 H H 0.000 -12.460 3.435 2.768
DPG H412 H H 0.000 -10.955 2.688 3.364
DPG C42 C CH2 0.000 -12.587 1.307 3.088
DPG H421 H H 0.000 -11.934 0.434 3.011
DPG H422 H H 0.000 -13.439 1.182 2.417
DPG C43 C CH1 0.000 -13.085 1.448 4.528
DPG H43 H H 0.000 -12.226 1.573 5.202
DPG C45 C CH2 0.000 -13.865 0.191 4.923
DPG H451 H H 0.000 -13.213 -0.681 4.846
DPG H452 H H 0.000 -14.718 0.066 4.252
DPG C46 C CH2 0.000 -14.363 0.332 6.362
DPG H461 H H 0.000 -15.015 1.205 6.438
DPG H462 H H 0.000 -13.510 0.457 7.032
DPG C47 C CH2 0.000 -15.143 -0.924 6.756
DPG H471 H H 0.000 -14.491 -1.796 6.679
DPG H472 H H 0.000 -15.996 -1.047 6.085
DPG C48 C CH1 0.000 -15.642 -0.784 8.197
DPG H48 H H 0.000 -16.298 0.095 8.273
DPG C50 C CH2 0.000 -16.422 -2.038 8.591
DPG H501 H H 0.000 -15.770 -2.911 8.513
DPG H502 H H 0.000 -17.275 -2.162 7.920
DPG C51 C CH2 0.000 -16.920 -1.898 10.030
DPG H511 H H 0.000 -17.571 -1.025 10.106
DPG H512 H H 0.000 -16.066 -1.773 10.700
DPG C52 C CH2 0.000 -17.700 -3.154 10.425
DPG H521 H H 0.000 -17.048 -4.026 10.348
DPG H522 H H 0.000 -18.553 -3.278 9.754
DPG C53 C CH1 0.000 -18.198 -3.014 11.865
DPG H53 H H 0.000 -17.340 -2.889 12.539
DPG C55 C CH2 0.000 -18.978 -4.270 12.259
DPG H551 H H 0.000 -18.326 -5.142 12.181
DPG H552 H H 0.000 -19.831 -4.393 11.588
DPG C56 C CH2 0.000 -19.476 -4.129 13.698
DPG H561 H H 0.000 -20.127 -3.256 13.774
DPG H562 H H 0.000 -18.622 -4.005 14.368
DPG C57 C CH2 0.000 -20.257 -5.385 14.093
DPG H571 H H 0.000 -19.604 -6.258 14.017
DPG H572 H H 0.000 -21.109 -5.510 13.422
DPG C58 C CH1 0.000 -20.756 -5.244 15.532
DPG H58 H H 0.000 -21.412 -4.366 15.609
DPG C60 C CH3 0.000 -19.560 -5.070 16.471
DPG H603 H H 0.000 -19.019 -4.201 16.199
DPG H602 H H 0.000 -19.904 -4.973 17.469
DPG H601 H H 0.000 -18.927 -5.917 16.399
DPG C59 C CH3 0.000 -21.535 -6.500 15.927
DPG H593 H H 0.000 -22.363 -6.621 15.277
DPG H592 H H 0.000 -20.903 -7.347 15.853
DPG H591 H H 0.000 -21.880 -6.404 16.924
DPG C54 C CH3 0.000 -19.112 -1.793 11.971
DPG H543 H H 0.000 -19.458 -1.695 12.967
DPG H542 H H 0.000 -18.573 -0.922 11.698
DPG H541 H H 0.000 -19.940 -1.912 11.320
DPG C49 C CH3 0.000 -14.446 -0.610 9.136
DPG H493 H H 0.000 -13.906 0.260 8.864
DPG H492 H H 0.000 -14.790 -0.513 10.133
DPG H491 H H 0.000 -13.812 -1.455 9.062
DPG C44 C CH3 0.000 -13.999 2.670 4.634
DPG H443 H H 0.000 -14.345 2.768 5.631
DPG H442 H H 0.000 -13.461 3.540 4.362
DPG H441 H H 0.000 -14.828 2.550 3.985
DPG C1 C CH2 0.000 -10.743 3.923 -0.455
DPG H11 H H 0.000 -10.197 4.839 -0.690
DPG H12 H H 0.000 -11.795 4.051 -0.719
DPG O1 O O2 0.000 -10.193 2.834 -1.198
DPG C11 C CH2 0.000 -10.330 3.167 -2.581
DPG H111 H H 0.000 -9.789 4.092 -2.787
DPG H112 H H 0.000 -11.387 3.304 -2.818
DPG C12 C CH2 0.000 -9.757 2.036 -3.437
DPG H121 H H 0.000 -10.298 1.111 -3.228
DPG H122 H H 0.000 -8.700 1.900 -3.198
DPG C13 C CH1 0.000 -9.905 2.392 -4.918
DPG H13 H H 0.000 -10.969 2.530 -5.157
DPG C14 C CH3 0.000 -9.145 3.688 -5.210
DPG H143 H H 0.000 -9.247 3.936 -6.235
DPG H142 H H 0.000 -9.541 4.472 -4.617
DPG H141 H H 0.000 -8.119 3.557 -4.980
DPG C15 C CH2 0.000 -9.331 1.261 -5.774
DPG H151 H H 0.000 -9.873 0.336 -5.565
DPG H152 H H 0.000 -8.274 1.124 -5.536
DPG C16 C CH2 0.000 -9.479 1.618 -7.255
DPG H161 H H 0.000 -8.937 2.543 -7.462
DPG H162 H H 0.000 -10.536 1.756 -7.492
DPG C17 C CH2 0.000 -8.906 0.487 -8.112
DPG H171 H H 0.000 -9.449 -0.438 -7.903
DPG H172 H H 0.000 -7.850 0.349 -7.872
DPG C18 C CH1 0.000 -9.054 0.843 -9.592
DPG H18 H H 0.000 -8.508 1.774 -9.801
DPG C19 C CH3 0.000 -10.535 1.035 -9.925
DPG H193 H H 0.000 -10.933 1.818 -9.333
DPG H192 H H 0.000 -10.639 1.282 -10.950
DPG H191 H H 0.000 -11.063 0.138 -9.724
DPG C20 C CH2 0.000 -8.481 -0.287 -10.449
DPG H201 H H 0.000 -9.023 -1.211 -10.239
DPG H202 H H 0.000 -7.424 -0.423 -10.210
DPG C21 C CH2 0.000 -8.629 0.069 -11.929
DPG H211 H H 0.000 -8.088 0.995 -12.136
DPG H212 H H 0.000 -9.686 0.207 -12.166
DPG C22 C CH2 0.000 -8.056 -1.061 -12.786
DPG H221 H H 0.000 -8.597 -1.986 -12.576
DPG H222 H H 0.000 -6.999 -1.197 -12.547
DPG C23 C CH1 0.000 -8.204 -0.705 -14.266
DPG H23 H H 0.000 -9.268 -0.567 -14.506
DPG C24 C CH3 0.000 -7.444 0.590 -14.557
DPG H243 H H 0.000 -7.546 0.837 -15.582
DPG H242 H H 0.000 -7.840 1.374 -13.965
DPG H241 H H 0.000 -6.419 0.458 -14.327
DPG C25 C CH2 0.000 -7.630 -1.836 -15.123
DPG H251 H H 0.000 -8.172 -2.761 -14.913
DPG H252 H H 0.000 -6.573 -1.973 -14.884
DPG C26 C CH2 0.000 -7.778 -1.480 -16.603
DPG H261 H H 0.000 -7.237 -0.554 -16.810
DPG H262 H H 0.000 -8.835 -1.343 -16.840
DPG C27 C CH2 0.000 -7.205 -2.610 -17.460
DPG H271 H H 0.000 -7.746 -3.535 -17.250
DPG H272 H H 0.000 -6.148 -2.747 -17.221
DPG C28 C CH1 0.000 -7.353 -2.254 -18.940
DPG H28 H H 0.000 -6.807 -1.324 -19.150
DPG C30 C CH3 0.000 -8.835 -2.063 -19.273
DPG H303 H H 0.000 -9.233 -1.280 -18.680
DPG H302 H H 0.000 -8.939 -1.816 -20.298
DPG H301 H H 0.000 -9.362 -2.959 -19.072
DPG C29 C CH3 0.000 -6.780 -3.385 -19.797
DPG H293 H H 0.000 -5.754 -3.519 -19.567
DPG H292 H H 0.000 -7.306 -4.282 -19.597
DPG H291 H H 0.000 -6.882 -3.139 -20.822
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
DPG O11 n/a P2 START
DPG P2 O11 O8 .
DPG O9 P2 . .
DPG O10 P2 . .
DPG O8 P2 C6 .
DPG C6 O8 C5 .
DPG H61 C6 . .
DPG H62 C6 . .
DPG C5 C6 C4 .
DPG H5 C5 . .
DPG O7 C5 HO7 .
DPG HO7 O7 . .
DPG C4 C5 O6 .
DPG H41 C4 . .
DPG H42 C4 . .
DPG O6 C4 P1 .
DPG P1 O6 O3 .
DPG O4 P1 . .
DPG O5 P1 . .
DPG O3 P1 C3 .
DPG C3 O3 C2 .
DPG H31 C3 . .
DPG H32 C3 . .
DPG C2 C3 C1 .
DPG H2 C2 . .
DPG O2 C2 C41 .
DPG C41 O2 C42 .
DPG H411 C41 . .
DPG H412 C41 . .
DPG C42 C41 C43 .
DPG H421 C42 . .
DPG H422 C42 . .
DPG C43 C42 C44 .
DPG H43 C43 . .
DPG C45 C43 C46 .
DPG H451 C45 . .
DPG H452 C45 . .
DPG C46 C45 C47 .
DPG H461 C46 . .
DPG H462 C46 . .
DPG C47 C46 C48 .
DPG H471 C47 . .
DPG H472 C47 . .
DPG C48 C47 C49 .
DPG H48 C48 . .
DPG C50 C48 C51 .
DPG H501 C50 . .
DPG H502 C50 . .
DPG C51 C50 C52 .
DPG H511 C51 . .
DPG H512 C51 . .
DPG C52 C51 C53 .
DPG H521 C52 . .
DPG H522 C52 . .
DPG C53 C52 C54 .
DPG H53 C53 . .
DPG C55 C53 C56 .
DPG H551 C55 . .
DPG H552 C55 . .
DPG C56 C55 C57 .
DPG H561 C56 . .
DPG H562 C56 . .
DPG C57 C56 C58 .
DPG H571 C57 . .
DPG H572 C57 . .
DPG C58 C57 C59 .
DPG H58 C58 . .
DPG C60 C58 H601 .
DPG H603 C60 . .
DPG H602 C60 . .
DPG H601 C60 . .
DPG C59 C58 H591 .
DPG H593 C59 . .
DPG H592 C59 . .
DPG H591 C59 . .
DPG C54 C53 H541 .
DPG H543 C54 . .
DPG H542 C54 . .
DPG H541 C54 . .
DPG C49 C48 H491 .
DPG H493 C49 . .
DPG H492 C49 . .
DPG H491 C49 . .
DPG C44 C43 H441 .
DPG H443 C44 . .
DPG H442 C44 . .
DPG H441 C44 . .
DPG C1 C2 O1 .
DPG H11 C1 . .
DPG H12 C1 . .
DPG O1 C1 C11 .
DPG C11 O1 C12 .
DPG H111 C11 . .
DPG H112 C11 . .
DPG C12 C11 C13 .
DPG H121 C12 . .
DPG H122 C12 . .
DPG C13 C12 C15 .
DPG H13 C13 . .
DPG C14 C13 H141 .
DPG H143 C14 . .
DPG H142 C14 . .
DPG H141 C14 . .
DPG C15 C13 C16 .
DPG H151 C15 . .
DPG H152 C15 . .
DPG C16 C15 C17 .
DPG H161 C16 . .
DPG H162 C16 . .
DPG C17 C16 C18 .
DPG H171 C17 . .
DPG H172 C17 . .
DPG C18 C17 C20 .
DPG H18 C18 . .
DPG C19 C18 H191 .
DPG H193 C19 . .
DPG H192 C19 . .
DPG H191 C19 . .
DPG C20 C18 C21 .
DPG H201 C20 . .
DPG H202 C20 . .
DPG C21 C20 C22 .
DPG H211 C21 . .
DPG H212 C21 . .
DPG C22 C21 C23 .
DPG H221 C22 . .
DPG H222 C22 . .
DPG C23 C22 C25 .
DPG H23 C23 . .
DPG C24 C23 H241 .
DPG H243 C24 . .
DPG H242 C24 . .
DPG H241 C24 . .
DPG C25 C23 C26 .
DPG H251 C25 . .
DPG H252 C25 . .
DPG C26 C25 C27 .
DPG H261 C26 . .
DPG H262 C26 . .
DPG C27 C26 C28 .
DPG H271 C27 . .
DPG H272 C27 . .
DPG C28 C27 C29 .
DPG H28 C28 . .
DPG C30 C28 H301 .
DPG H303 C30 . .
DPG H302 C30 . .
DPG H301 C30 . .
DPG C29 C28 H291 .
DPG H293 C29 . .
DPG H292 C29 . .
DPG H291 C29 . 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
DPG C1 C2 single 1.524 0.020
DPG O1 C1 single 1.426 0.020
DPG H11 C1 single 1.092 0.020
DPG H12 C1 single 1.092 0.020
DPG C2 C3 single 1.524 0.020
DPG O2 C2 single 1.426 0.020
DPG H2 C2 single 1.099 0.020
DPG C3 O3 single 1.426 0.020
DPG H31 C3 single 1.092 0.020
DPG H32 C3 single 1.092 0.020
DPG C4 C5 single 1.524 0.020
DPG O6 C4 single 1.426 0.020
DPG H41 C4 single 1.092 0.020
DPG H42 C4 single 1.092 0.020
DPG C5 C6 single 1.524 0.020
DPG O7 C5 single 1.432 0.020
DPG H5 C5 single 1.099 0.020
DPG C6 O8 single 1.426 0.020
DPG H61 C6 single 1.092 0.020
DPG H62 C6 single 1.092 0.020
DPG C12 C11 single 1.524 0.020
DPG C11 O1 single 1.426 0.020
DPG H111 C11 single 1.092 0.020
DPG H112 C11 single 1.092 0.020
DPG C13 C12 single 1.524 0.020
DPG H121 C12 single 1.092 0.020
DPG H122 C12 single 1.092 0.020
DPG C14 C13 single 1.524 0.020
DPG C15 C13 single 1.524 0.020
DPG H13 C13 single 1.099 0.020
DPG H141 C14 single 1.059 0.020
DPG H142 C14 single 1.059 0.020
DPG H143 C14 single 1.059 0.020
DPG C16 C15 single 1.524 0.020
DPG H151 C15 single 1.092 0.020
DPG H152 C15 single 1.092 0.020
DPG C17 C16 single 1.524 0.020
DPG H161 C16 single 1.092 0.020
DPG H162 C16 single 1.092 0.020
DPG C18 C17 single 1.524 0.020
DPG H171 C17 single 1.092 0.020
DPG H172 C17 single 1.092 0.020
DPG C19 C18 single 1.524 0.020
DPG C20 C18 single 1.524 0.020
DPG H18 C18 single 1.099 0.020
DPG H191 C19 single 1.059 0.020
DPG H192 C19 single 1.059 0.020
DPG H193 C19 single 1.059 0.020
DPG C21 C20 single 1.524 0.020
DPG H201 C20 single 1.092 0.020
DPG H202 C20 single 1.092 0.020
DPG C22 C21 single 1.524 0.020
DPG H211 C21 single 1.092 0.020
DPG H212 C21 single 1.092 0.020
DPG C23 C22 single 1.524 0.020
DPG H221 C22 single 1.092 0.020
DPG H222 C22 single 1.092 0.020
DPG C24 C23 single 1.524 0.020
DPG C25 C23 single 1.524 0.020
DPG H23 C23 single 1.099 0.020
DPG H241 C24 single 1.059 0.020
DPG H242 C24 single 1.059 0.020
DPG H243 C24 single 1.059 0.020
DPG C26 C25 single 1.524 0.020
DPG H251 C25 single 1.092 0.020
DPG H252 C25 single 1.092 0.020
DPG C27 C26 single 1.524 0.020
DPG H261 C26 single 1.092 0.020
DPG H262 C26 single 1.092 0.020
DPG C28 C27 single 1.524 0.020
DPG H271 C27 single 1.092 0.020
DPG H272 C27 single 1.092 0.020
DPG C29 C28 single 1.524 0.020
DPG C30 C28 single 1.524 0.020
DPG H28 C28 single 1.099 0.020
DPG H291 C29 single 1.059 0.020
DPG H292 C29 single 1.059 0.020
DPG H293 C29 single 1.059 0.020
DPG H301 C30 single 1.059 0.020
DPG H302 C30 single 1.059 0.020
DPG H303 C30 single 1.059 0.020
DPG C42 C41 single 1.524 0.020
DPG C41 O2 single 1.426 0.020
DPG H411 C41 single 1.092 0.020
DPG H412 C41 single 1.092 0.020
DPG C43 C42 single 1.524 0.020
DPG H421 C42 single 1.092 0.020
DPG H422 C42 single 1.092 0.020
DPG C44 C43 single 1.524 0.020
DPG C45 C43 single 1.524 0.020
DPG H43 C43 single 1.099 0.020
DPG H441 C44 single 1.059 0.020
DPG H442 C44 single 1.059 0.020
DPG H443 C44 single 1.059 0.020
DPG C46 C45 single 1.524 0.020
DPG H451 C45 single 1.092 0.020
DPG H452 C45 single 1.092 0.020
DPG C47 C46 single 1.524 0.020
DPG H461 C46 single 1.092 0.020
DPG H462 C46 single 1.092 0.020
DPG C48 C47 single 1.524 0.020
DPG H471 C47 single 1.092 0.020
DPG H472 C47 single 1.092 0.020
DPG C49 C48 single 1.524 0.020
DPG C50 C48 single 1.524 0.020
DPG H48 C48 single 1.099 0.020
DPG H491 C49 single 1.059 0.020
DPG H492 C49 single 1.059 0.020
DPG H493 C49 single 1.059 0.020
DPG C51 C50 single 1.524 0.020
DPG H501 C50 single 1.092 0.020
DPG H502 C50 single 1.092 0.020
DPG C52 C51 single 1.524 0.020
DPG H511 C51 single 1.092 0.020
DPG H512 C51 single 1.092 0.020
DPG C53 C52 single 1.524 0.020
DPG H521 C52 single 1.092 0.020
DPG H522 C52 single 1.092 0.020
DPG C54 C53 single 1.524 0.020
DPG C55 C53 single 1.524 0.020
DPG H53 C53 single 1.099 0.020
DPG H541 C54 single 1.059 0.020
DPG H542 C54 single 1.059 0.020
DPG H543 C54 single 1.059 0.020
DPG C56 C55 single 1.524 0.020
DPG H551 C55 single 1.092 0.020
DPG H552 C55 single 1.092 0.020
DPG C57 C56 single 1.524 0.020
DPG H561 C56 single 1.092 0.020
DPG H562 C56 single 1.092 0.020
DPG C58 C57 single 1.524 0.020
DPG H571 C57 single 1.092 0.020
DPG H572 C57 single 1.092 0.020
DPG C59 C58 single 1.524 0.020
DPG C60 C58 single 1.524 0.020
DPG H58 C58 single 1.099 0.020
DPG H591 C59 single 1.059 0.020
DPG H592 C59 single 1.059 0.020
DPG H593 C59 single 1.059 0.020
DPG H601 C60 single 1.059 0.020
DPG H602 C60 single 1.059 0.020
DPG H603 C60 single 1.059 0.020
DPG O3 P1 single 1.610 0.020
DPG O4 P1 deloc 1.510 0.020
DPG O5 P1 deloc 1.510 0.020
DPG P1 O6 single 1.610 0.020
DPG HO7 O7 single 0.967 0.020
DPG O8 P2 single 1.610 0.020
DPG O9 P2 deloc 1.510 0.020
DPG O10 P2 deloc 1.510 0.020
DPG P2 O11 deloc 1.510 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
DPG O11 P2 O9 119.900 3.000
DPG O11 P2 O10 119.900 3.000
DPG O11 P2 O8 108.200 3.000
DPG O9 P2 O10 119.900 3.000
DPG O9 P2 O8 108.200 3.000
DPG O10 P2 O8 108.200 3.000
DPG P2 O8 C6 120.500 3.000
DPG O8 C6 H61 109.470 3.000
DPG O8 C6 H62 109.470 3.000
DPG O8 C6 C5 109.470 3.000
DPG H61 C6 H62 107.900 3.000
DPG H61 C6 C5 109.470 3.000
DPG H62 C6 C5 109.470 3.000
DPG C6 C5 H5 108.340 3.000
DPG C6 C5 O7 109.470 3.000
DPG C6 C5 C4 109.470 3.000
DPG H5 C5 O7 109.470 3.000
DPG H5 C5 C4 108.340 3.000
DPG O7 C5 C4 109.470 3.000
DPG C5 O7 HO7 109.470 3.000
DPG C5 C4 H41 109.470 3.000
DPG C5 C4 H42 109.470 3.000
DPG C5 C4 O6 109.470 3.000
DPG H41 C4 H42 107.900 3.000
DPG H41 C4 O6 109.470 3.000
DPG H42 C4 O6 109.470 3.000
DPG C4 O6 P1 120.500 3.000
DPG O6 P1 O4 108.200 3.000
DPG O6 P1 O5 108.200 3.000
DPG O6 P1 O3 102.600 3.000
DPG O4 P1 O5 119.900 3.000
DPG O4 P1 O3 108.200 3.000
DPG O5 P1 O3 108.200 3.000
DPG P1 O3 C3 120.500 3.000
DPG O3 C3 H31 109.470 3.000
DPG O3 C3 H32 109.470 3.000
DPG O3 C3 C2 109.470 3.000
DPG H31 C3 H32 107.900 3.000
DPG H31 C3 C2 109.470 3.000
DPG H32 C3 C2 109.470 3.000
DPG C3 C2 H2 108.340 3.000
DPG C3 C2 O2 109.470 3.000
DPG C3 C2 C1 109.470 3.000
DPG H2 C2 O2 109.470 3.000
DPG H2 C2 C1 108.340 3.000
DPG O2 C2 C1 109.470 3.000
DPG C2 O2 C41 111.800 3.000
DPG O2 C41 H411 109.470 3.000
DPG O2 C41 H412 109.470 3.000
DPG O2 C41 C42 109.470 3.000
DPG H411 C41 H412 107.900 3.000
DPG H411 C41 C42 109.470 3.000
DPG H412 C41 C42 109.470 3.000
DPG C41 C42 H421 109.470 3.000
DPG C41 C42 H422 109.470 3.000
DPG C41 C42 C43 111.000 3.000
DPG H421 C42 H422 107.900 3.000
DPG H421 C42 C43 109.470 3.000
DPG H422 C42 C43 109.470 3.000
DPG C42 C43 H43 108.340 3.000
DPG C42 C43 C45 109.470 3.000
DPG C42 C43 C44 111.000 3.000
DPG H43 C43 C45 108.340 3.000
DPG H43 C43 C44 108.340 3.000
DPG C45 C43 C44 111.000 3.000
DPG C43 C45 H451 109.470 3.000
DPG C43 C45 H452 109.470 3.000
DPG C43 C45 C46 111.000 3.000
DPG H451 C45 H452 107.900 3.000
DPG H451 C45 C46 109.470 3.000
DPG H452 C45 C46 109.470 3.000
DPG C45 C46 H461 109.470 3.000
DPG C45 C46 H462 109.470 3.000
DPG C45 C46 C47 111.000 3.000
DPG H461 C46 H462 107.900 3.000
DPG H461 C46 C47 109.470 3.000
DPG H462 C46 C47 109.470 3.000
DPG C46 C47 H471 109.470 3.000
DPG C46 C47 H472 109.470 3.000
DPG C46 C47 C48 111.000 3.000
DPG H471 C47 H472 107.900 3.000
DPG H471 C47 C48 109.470 3.000
DPG H472 C47 C48 109.470 3.000
DPG C47 C48 H48 108.340 3.000
DPG C47 C48 C50 109.470 3.000
DPG C47 C48 C49 111.000 3.000
DPG H48 C48 C50 108.340 3.000
DPG H48 C48 C49 108.340 3.000
DPG C50 C48 C49 111.000 3.000
DPG C48 C50 H501 109.470 3.000
DPG C48 C50 H502 109.470 3.000
DPG C48 C50 C51 111.000 3.000
DPG H501 C50 H502 107.900 3.000
DPG H501 C50 C51 109.470 3.000
DPG H502 C50 C51 109.470 3.000
DPG C50 C51 H511 109.470 3.000
DPG C50 C51 H512 109.470 3.000
DPG C50 C51 C52 111.000 3.000
DPG H511 C51 H512 107.900 3.000
DPG H511 C51 C52 109.470 3.000
DPG H512 C51 C52 109.470 3.000
DPG C51 C52 H521 109.470 3.000
DPG C51 C52 H522 109.470 3.000
DPG C51 C52 C53 111.000 3.000
DPG H521 C52 H522 107.900 3.000
DPG H521 C52 C53 109.470 3.000
DPG H522 C52 C53 109.470 3.000
DPG C52 C53 H53 108.340 3.000
DPG C52 C53 C55 109.470 3.000
DPG C52 C53 C54 111.000 3.000
DPG H53 C53 C55 108.340 3.000
DPG H53 C53 C54 108.340 3.000
DPG C55 C53 C54 111.000 3.000
DPG C53 C55 H551 109.470 3.000
DPG C53 C55 H552 109.470 3.000
DPG C53 C55 C56 111.000 3.000
DPG H551 C55 H552 107.900 3.000
DPG H551 C55 C56 109.470 3.000
DPG H552 C55 C56 109.470 3.000
DPG C55 C56 H561 109.470 3.000
DPG C55 C56 H562 109.470 3.000
DPG C55 C56 C57 111.000 3.000
DPG H561 C56 H562 107.900 3.000
DPG H561 C56 C57 109.470 3.000
DPG H562 C56 C57 109.470 3.000
DPG C56 C57 H571 109.470 3.000
DPG C56 C57 H572 109.470 3.000
DPG C56 C57 C58 111.000 3.000
DPG H571 C57 H572 107.900 3.000
DPG H571 C57 C58 109.470 3.000
DPG H572 C57 C58 109.470 3.000
DPG C57 C58 H58 108.340 3.000
DPG C57 C58 C60 111.000 3.000
DPG C57 C58 C59 111.000 3.000
DPG H58 C58 C60 108.340 3.000
DPG H58 C58 C59 108.340 3.000
DPG C60 C58 C59 111.000 3.000
DPG C58 C60 H603 109.470 3.000
DPG C58 C60 H602 109.470 3.000
DPG C58 C60 H601 109.470 3.000
DPG H603 C60 H602 109.470 3.000
DPG H603 C60 H601 109.470 3.000
DPG H602 C60 H601 109.470 3.000
DPG C58 C59 H593 109.470 3.000
DPG C58 C59 H592 109.470 3.000
DPG C58 C59 H591 109.470 3.000
DPG H593 C59 H592 109.470 3.000
DPG H593 C59 H591 109.470 3.000
DPG H592 C59 H591 109.470 3.000
DPG C53 C54 H543 109.470 3.000
DPG C53 C54 H542 109.470 3.000
DPG C53 C54 H541 109.470 3.000
DPG H543 C54 H542 109.470 3.000
DPG H543 C54 H541 109.470 3.000
DPG H542 C54 H541 109.470 3.000
DPG C48 C49 H493 109.470 3.000
DPG C48 C49 H492 109.470 3.000
DPG C48 C49 H491 109.470 3.000
DPG H493 C49 H492 109.470 3.000
DPG H493 C49 H491 109.470 3.000
DPG H492 C49 H491 109.470 3.000
DPG C43 C44 H443 109.470 3.000
DPG C43 C44 H442 109.470 3.000
DPG C43 C44 H441 109.470 3.000
DPG H443 C44 H442 109.470 3.000
DPG H443 C44 H441 109.470 3.000
DPG H442 C44 H441 109.470 3.000
DPG C2 C1 H11 109.470 3.000
DPG C2 C1 H12 109.470 3.000
DPG C2 C1 O1 109.470 3.000
DPG H11 C1 H12 107.900 3.000
DPG H11 C1 O1 109.470 3.000
DPG H12 C1 O1 109.470 3.000
DPG C1 O1 C11 111.800 3.000
DPG O1 C11 H111 109.470 3.000
DPG O1 C11 H112 109.470 3.000
DPG O1 C11 C12 109.470 3.000
DPG H111 C11 H112 107.900 3.000
DPG H111 C11 C12 109.470 3.000
DPG H112 C11 C12 109.470 3.000
DPG C11 C12 H121 109.470 3.000
DPG C11 C12 H122 109.470 3.000
DPG C11 C12 C13 111.000 3.000
DPG H121 C12 H122 107.900 3.000
DPG H121 C12 C13 109.470 3.000
DPG H122 C12 C13 109.470 3.000
DPG C12 C13 H13 108.340 3.000
DPG C12 C13 C14 111.000 3.000
DPG C12 C13 C15 109.470 3.000
DPG H13 C13 C14 108.340 3.000
DPG H13 C13 C15 108.340 3.000
DPG C14 C13 C15 111.000 3.000
DPG C13 C14 H143 109.470 3.000
DPG C13 C14 H142 109.470 3.000
DPG C13 C14 H141 109.470 3.000
DPG H143 C14 H142 109.470 3.000
DPG H143 C14 H141 109.470 3.000
DPG H142 C14 H141 109.470 3.000
DPG C13 C15 H151 109.470 3.000
DPG C13 C15 H152 109.470 3.000
DPG C13 C15 C16 111.000 3.000
DPG H151 C15 H152 107.900 3.000
DPG H151 C15 C16 109.470 3.000
DPG H152 C15 C16 109.470 3.000
DPG C15 C16 H161 109.470 3.000
DPG C15 C16 H162 109.470 3.000
DPG C15 C16 C17 111.000 3.000
DPG H161 C16 H162 107.900 3.000
DPG H161 C16 C17 109.470 3.000
DPG H162 C16 C17 109.470 3.000
DPG C16 C17 H171 109.470 3.000
DPG C16 C17 H172 109.470 3.000
DPG C16 C17 C18 111.000 3.000
DPG H171 C17 H172 107.900 3.000
DPG H171 C17 C18 109.470 3.000
DPG H172 C17 C18 109.470 3.000
DPG C17 C18 H18 108.340 3.000
DPG C17 C18 C19 111.000 3.000
DPG C17 C18 C20 109.470 3.000
DPG H18 C18 C19 108.340 3.000
DPG H18 C18 C20 108.340 3.000
DPG C19 C18 C20 111.000 3.000
DPG C18 C19 H193 109.470 3.000
DPG C18 C19 H192 109.470 3.000
DPG C18 C19 H191 109.470 3.000
DPG H193 C19 H192 109.470 3.000
DPG H193 C19 H191 109.470 3.000
DPG H192 C19 H191 109.470 3.000
DPG C18 C20 H201 109.470 3.000
DPG C18 C20 H202 109.470 3.000
DPG C18 C20 C21 111.000 3.000
DPG H201 C20 H202 107.900 3.000
DPG H201 C20 C21 109.470 3.000
DPG H202 C20 C21 109.470 3.000
DPG C20 C21 H211 109.470 3.000
DPG C20 C21 H212 109.470 3.000
DPG C20 C21 C22 111.000 3.000
DPG H211 C21 H212 107.900 3.000
DPG H211 C21 C22 109.470 3.000
DPG H212 C21 C22 109.470 3.000
DPG C21 C22 H221 109.470 3.000
DPG C21 C22 H222 109.470 3.000
DPG C21 C22 C23 111.000 3.000
DPG H221 C22 H222 107.900 3.000
DPG H221 C22 C23 109.470 3.000
DPG H222 C22 C23 109.470 3.000
DPG C22 C23 H23 108.340 3.000
DPG C22 C23 C24 111.000 3.000
DPG C22 C23 C25 109.470 3.000
DPG H23 C23 C24 108.340 3.000
DPG H23 C23 C25 108.340 3.000
DPG C24 C23 C25 111.000 3.000
DPG C23 C24 H243 109.470 3.000
DPG C23 C24 H242 109.470 3.000
DPG C23 C24 H241 109.470 3.000
DPG H243 C24 H242 109.470 3.000
DPG H243 C24 H241 109.470 3.000
DPG H242 C24 H241 109.470 3.000
DPG C23 C25 H251 109.470 3.000
DPG C23 C25 H252 109.470 3.000
DPG C23 C25 C26 111.000 3.000
DPG H251 C25 H252 107.900 3.000
DPG H251 C25 C26 109.470 3.000
DPG H252 C25 C26 109.470 3.000
DPG C25 C26 H261 109.470 3.000
DPG C25 C26 H262 109.470 3.000
DPG C25 C26 C27 111.000 3.000
DPG H261 C26 H262 107.900 3.000
DPG H261 C26 C27 109.470 3.000
DPG H262 C26 C27 109.470 3.000
DPG C26 C27 H271 109.470 3.000
DPG C26 C27 H272 109.470 3.000
DPG C26 C27 C28 111.000 3.000
DPG H271 C27 H272 107.900 3.000
DPG H271 C27 C28 109.470 3.000
DPG H272 C27 C28 109.470 3.000
DPG C27 C28 H28 108.340 3.000
DPG C27 C28 C30 111.000 3.000
DPG C27 C28 C29 111.000 3.000
DPG H28 C28 C30 108.340 3.000
DPG H28 C28 C29 108.340 3.000
DPG C30 C28 C29 111.000 3.000
DPG C28 C30 H303 109.470 3.000
DPG C28 C30 H302 109.470 3.000
DPG C28 C30 H301 109.470 3.000
DPG H303 C30 H302 109.470 3.000
DPG H303 C30 H301 109.470 3.000
DPG H302 C30 H301 109.470 3.000
DPG C28 C29 H293 109.470 3.000
DPG C28 C29 H292 109.470 3.000
DPG C28 C29 H291 109.470 3.000
DPG H293 C29 H292 109.470 3.000
DPG H293 C29 H291 109.470 3.000
DPG H292 C29 H291 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
DPG var_1 O11 P2 O8 C6 -60.041 20.000 1
DPG var_2 P2 O8 C6 C5 179.966 20.000 1
DPG var_3 O8 C6 C5 C4 179.978 20.000 3
DPG var_4 C6 C5 O7 HO7 -60.002 20.000 1
DPG var_5 C6 C5 C4 O6 179.990 20.000 3
DPG var_6 C5 C4 O6 P1 -179.955 20.000 1
DPG var_7 C4 O6 P1 O3 -179.999 20.000 1
DPG var_8 O6 P1 O3 C3 179.993 20.000 1
DPG var_9 P1 O3 C3 C2 -179.962 20.000 1
DPG var_10 O3 C3 C2 C1 -59.974 20.000 3
DPG var_11 C3 C2 O2 C41 90.078 20.000 1
DPG var_12 C2 O2 C41 C42 179.948 20.000 1
DPG var_13 O2 C41 C42 C43 179.955 20.000 3
DPG var_14 C41 C42 C43 C44 60.003 20.000 3
DPG var_15 C42 C43 C45 C46 180.000 20.000 3
DPG var_16 C43 C45 C46 C47 179.977 20.000 3
DPG var_17 C45 C46 C47 C48 179.977 20.000 3
DPG var_18 C46 C47 C48 C49 -59.978 20.000 3
DPG var_19 C47 C48 C50 C51 180.000 20.000 3
DPG var_20 C48 C50 C51 C52 -179.977 20.000 3
DPG var_21 C50 C51 C52 C53 180.000 20.000 3
DPG var_22 C51 C52 C53 C54 60.048 20.000 3
DPG var_23 C52 C53 C55 C56 180.000 20.000 3
DPG var_24 C53 C55 C56 C57 180.000 20.000 3
DPG var_25 C55 C56 C57 C58 -179.945 20.000 3
DPG var_26 C56 C57 C58 C59 -179.967 20.000 3
DPG var_27 C57 C58 C60 H601 -59.985 20.000 3
DPG var_28 C57 C58 C59 H591 179.947 20.000 3
DPG var_29 C52 C53 C54 H541 59.969 20.000 3
DPG var_30 C47 C48 C49 H491 -59.983 20.000 3
DPG var_31 C42 C43 C44 H441 59.967 20.000 3
DPG var_32 C3 C2 C1 O1 59.989 20.000 3
DPG var_33 C2 C1 O1 C11 -179.951 20.000 1
DPG var_34 C1 O1 C11 C12 179.974 20.000 1
DPG var_35 O1 C11 C12 C13 179.956 20.000 3
DPG var_36 C11 C12 C13 C15 -179.990 20.000 3
DPG var_37 C12 C13 C14 H141 60.004 20.000 3
DPG var_38 C12 C13 C15 C16 -179.990 20.000 3
DPG var_39 C13 C15 C16 C17 -179.965 20.000 3
DPG var_40 C15 C16 C17 C18 -179.975 20.000 3
DPG var_41 C16 C17 C18 C20 179.979 20.000 3
DPG var_42 C17 C18 C19 H191 -60.000 20.000 3
DPG var_43 C17 C18 C20 C21 179.965 20.000 3
DPG var_44 C18 C20 C21 C22 179.975 20.000 3
DPG var_45 C20 C21 C22 C23 180.000 20.000 3
DPG var_46 C21 C22 C23 C25 -179.990 20.000 3
DPG var_47 C22 C23 C24 H241 59.974 20.000 3
DPG var_48 C22 C23 C25 C26 180.000 20.000 3
DPG var_49 C23 C25 C26 C27 179.990 20.000 3
DPG var_50 C25 C26 C27 C28 180.000 20.000 3
DPG var_51 C26 C27 C28 C29 -179.965 20.000 3
DPG var_52 C27 C28 C30 H301 -60.027 20.000 3
DPG var_53 C27 C28 C29 H291 -179.967 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
DPG chir_01 C2 C1 C3 O2 positiv
DPG chir_02 C5 C4 C6 O7 positiv
DPG chir_03 C13 C12 C14 C15 negativ
DPG chir_04 C18 C17 C19 C20 positiv
DPG chir_05 C23 C22 C24 C25 negativ
DPG chir_06 C28 C27 C29 C30 negativ
DPG chir_07 C43 C42 C44 C45 negativ
DPG chir_08 C48 C47 C49 C50 positiv
DPG chir_09 C53 C52 C54 C55 negativ
DPG chir_10 C58 C57 C59 C60 negativ
# ------------------------------------------------------
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