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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
DGG DGG '1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEX' non-polymer 124 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DGG
#
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
DGG OP3 O OP -0.500 0.000 0.000 0.000
DGG P P P 0.000 -0.742 -0.837 -0.974
DGG OP1 O OP -0.500 -1.942 -0.179 -1.546
DGG OP4 O O2 0.000 -1.288 -2.246 -0.394
DGG C40 C CH2 0.000 -2.011 -3.128 -1.235
DGG H401 H H 0.000 -1.384 -3.412 -2.082
DGG H402 H H 0.000 -2.908 -2.623 -1.600
DGG C41 C CH1 0.000 -2.410 -4.375 -0.455
DGG H411 H H 0.000 -3.017 -4.086 0.414
DGG C43 C CH2 0.000 -3.196 -5.348 -1.324
DGG H431 H H 0.000 -2.593 -5.641 -2.186
DGG H432 H H 0.000 -4.116 -4.872 -1.670
DGG O44 O OH1 0.000 -3.517 -6.501 -0.553
DGG H441 H H 0.000 -3.576 -6.256 0.380
DGG O42 O OH1 0.000 -1.225 -5.038 -0.011
DGG H421 H H 0.000 -1.004 -4.739 0.882
DGG OP2 O O2 0.000 0.099 -1.279 -2.282
DGG C18 C CH2 0.000 0.618 -0.257 -3.127
DGG H181 H H 0.000 1.296 0.377 -2.552
DGG H182 H H 0.000 -0.207 0.348 -3.510
DGG C19 C CH1 0.000 1.373 -0.884 -4.294
DGG H191 H H 0.000 1.761 -0.083 -4.939
DGG O19 O O2 -0.500 0.386 -1.682 -5.060
DGG C21 C C 0.000 -0.620 -1.117 -5.543
DGG C22 C CH2 0.000 -1.475 -2.120 -6.278
DGG H221 H H 0.000 -1.804 -2.872 -5.558
DGG H222 H H 0.000 -0.854 -2.595 -7.040
DGG C23 C CH2 0.000 -2.692 -1.478 -6.938
DGG H231 H H 0.000 -2.335 -0.710 -7.628
DGG H232 H H 0.000 -3.292 -1.010 -6.155
DGG C24 C CH2 0.000 -3.548 -2.494 -7.701
DGG H241 H H 0.000 -3.907 -3.247 -6.996
DGG H242 H H 0.000 -2.926 -2.975 -8.459
DGG C25 C CH2 0.000 -4.743 -1.814 -8.376
DGG H251 H H 0.000 -4.347 -1.051 -9.049
DGG H252 H H 0.000 -5.332 -1.335 -7.591
DGG C26 C CH2 0.000 -5.629 -2.783 -9.164
DGG H261 H H 0.000 -6.003 -3.530 -8.460
DGG H262 H H 0.000 -4.998 -3.271 -9.910
DGG C27 C CH2 0.000 -6.808 -2.099 -9.859
DGG H271 H H 0.000 -6.417 -1.387 -10.588
DGG H272 H H 0.000 -7.393 -1.565 -9.108
DGG C28 C CH2 0.000 -7.698 -3.120 -10.570
DGG H281 H H 0.000 -8.047 -3.846 -9.832
DGG H282 H H 0.000 -7.100 -3.631 -11.327
DGG C29 C CH1 0.000 -8.894 -2.452 -11.231
DGG H291 H H 0.000 -8.728 -1.440 -11.628
DGG C39 C CH2 0.000 -9.835 -3.308 -11.992
DGG H391 H H 0.000 -9.877 -4.398 -11.939
DGG H392 H H 0.000 -10.516 -2.957 -12.771
DGG C30 C CH1 0.000 -10.240 -2.725 -10.671
DGG H301 H H 0.000 -10.957 -1.893 -10.710
DGG C31 C CH2 0.000 -10.338 -3.614 -9.487
DGG H311 H H 0.000 -9.351 -4.050 -9.315
DGG H312 H H 0.000 -11.049 -4.408 -9.725
DGG C32 C CH2 0.000 -10.801 -2.870 -8.218
DGG H321 H H 0.000 -11.765 -2.405 -8.436
DGG H322 H H 0.000 -10.065 -2.094 -7.998
DGG C33 C CH2 0.000 -10.942 -3.799 -7.009
DGG H331 H H 0.000 -9.967 -4.241 -6.795
DGG H332 H H 0.000 -11.652 -4.590 -7.260
DGG C34 C CH2 0.000 -11.439 -3.035 -5.780
DGG H341 H H 0.000 -12.394 -2.576 -6.042
DGG H342 H H 0.000 -10.708 -2.254 -5.562
DGG C35 C CH2 0.000 -11.620 -3.925 -4.547
DGG H351 H H 0.000 -10.657 -4.397 -4.341
DGG H352 H H 0.000 -12.353 -4.692 -4.804
DGG C36 C CH3 0.000 -12.089 -3.166 -3.315
DGG H363 H H 0.000 -11.336 -2.486 -3.009
DGG H362 H H 0.000 -12.975 -2.631 -3.544
DGG H361 H H 0.000 -12.285 -3.850 -2.530
DGG O21 O O -0.500 -0.901 0.098 -5.448
DGG C17 C CH2 0.000 2.539 -1.735 -3.809
DGG H171 H H 0.000 2.137 -2.500 -3.142
DGG H172 H H 0.000 3.215 -1.085 -3.250
DGG O17 O O2 -0.500 3.280 -2.384 -4.919
DGG C1 C C 0.000 4.263 -3.113 -4.662
DGG O1 O O -0.500 4.715 -3.370 -3.524
DGG C2 C CH2 0.000 4.849 -3.654 -5.945
DGG HC21 H H 0.000 5.123 -2.804 -6.574
DGG HC22 H H 0.000 4.077 -4.242 -6.446
DGG C3 C CH2 0.000 6.079 -4.526 -5.700
DGG HC31 H H 0.000 5.765 -5.319 -5.018
DGG HC32 H H 0.000 6.815 -3.891 -5.203
DGG C4 C CH2 0.000 6.701 -5.146 -6.956
DGG HC41 H H 0.000 6.932 -4.328 -7.641
DGG HC42 H H 0.000 5.945 -5.793 -7.406
DGG C5 C CH2 0.000 7.970 -5.956 -6.681
DGG HC51 H H 0.000 7.722 -6.772 -5.999
DGG HC52 H H 0.000 8.706 -5.301 -6.210
DGG C6 C CH2 0.000 8.550 -6.530 -7.977
DGG HC61 H H 0.000 8.710 -5.694 -8.661
DGG HC62 H H 0.000 7.802 -7.206 -8.397
DGG C7 C CH2 0.000 9.868 -7.286 -7.775
DGG HC71 H H 0.000 9.644 -8.110 -7.096
DGG HC72 H H 0.000 10.547 -6.585 -7.285
DGG C8 C CH2 0.000 10.526 -7.833 -9.047
DGG HC81 H H 0.000 10.692 -6.987 -9.717
DGG HC82 H H 0.000 9.818 -8.526 -9.506
DGG C9 C CH2 0.000 11.853 -8.551 -8.792
DGG HC91 H H 0.000 11.666 -9.403 -8.135
DGG HC92 H H 0.000 12.535 -7.855 -8.298
DGG C10 C CH2 0.000 12.479 -9.041 -10.099
DGG H101 H H 0.000 12.627 -8.182 -10.757
DGG H102 H H 0.000 11.792 -9.746 -10.571
DGG C11 C CH2 0.000 13.824 -9.729 -9.845
DGG H111 H H 0.000 13.662 -10.566 -9.162
DGG H112 H H 0.000 14.501 -9.008 -9.381
DGG C12 C CH2 0.000 14.437 -10.243 -11.148
DGG H121 H H 0.000 14.584 -9.381 -11.802
DGG H122 H H 0.000 13.715 -10.924 -11.603
DGG C13 C CH2 0.000 15.772 -10.969 -10.950
DGG H131 H H 0.000 15.580 -11.841 -10.322
DGG H132 H H 0.000 16.442 -10.285 -10.424
DGG C14 C CH2 0.000 16.423 -11.415 -12.262
DGG H141 H H 0.000 16.582 -10.522 -12.869
DGG H142 H H 0.000 15.718 -12.077 -12.769
DGG C15 C CH2 0.000 17.755 -12.143 -12.060
DGG H151 H H 0.000 17.553 -13.026 -11.451
DGG H152 H H 0.000 18.415 -11.467 -11.512
DGG C16 C CH3 0.000 18.423 -12.563 -13.361
DGG H163 H H 0.000 18.704 -11.701 -13.909
DGG H162 H H 0.000 19.286 -13.139 -13.146
DGG H161 H H 0.000 17.747 -13.141 -13.936
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
DGG OP3 n/a P START
DGG P OP3 OP2 .
DGG OP1 P . .
DGG OP4 P C40 .
DGG C40 OP4 C41 .
DGG H401 C40 . .
DGG H402 C40 . .
DGG C41 C40 O42 .
DGG H411 C41 . .
DGG C43 C41 O44 .
DGG H431 C43 . .
DGG H432 C43 . .
DGG O44 C43 H441 .
DGG H441 O44 . .
DGG O42 C41 H421 .
DGG H421 O42 . .
DGG OP2 P C18 .
DGG C18 OP2 C19 .
DGG H181 C18 . .
DGG H182 C18 . .
DGG C19 C18 C17 .
DGG H191 C19 . .
DGG O19 C19 C21 .
DGG C21 O19 O21 .
DGG C22 C21 C23 .
DGG H221 C22 . .
DGG H222 C22 . .
DGG C23 C22 C24 .
DGG H231 C23 . .
DGG H232 C23 . .
DGG C24 C23 C25 .
DGG H241 C24 . .
DGG H242 C24 . .
DGG C25 C24 C26 .
DGG H251 C25 . .
DGG H252 C25 . .
DGG C26 C25 C27 .
DGG H261 C26 . .
DGG H262 C26 . .
DGG C27 C26 C28 .
DGG H271 C27 . .
DGG H272 C27 . .
DGG C28 C27 C29 .
DGG H281 C28 . .
DGG H282 C28 . .
DGG C29 C28 C39 .
DGG H291 C29 . .
DGG C39 C29 C30 .
DGG H391 C39 . .
DGG H392 C39 . .
DGG C30 C39 C31 .
DGG H301 C30 . .
DGG C31 C30 C32 .
DGG H311 C31 . .
DGG H312 C31 . .
DGG C32 C31 C33 .
DGG H321 C32 . .
DGG H322 C32 . .
DGG C33 C32 C34 .
DGG H331 C33 . .
DGG H332 C33 . .
DGG C34 C33 C35 .
DGG H341 C34 . .
DGG H342 C34 . .
DGG C35 C34 C36 .
DGG H351 C35 . .
DGG H352 C35 . .
DGG C36 C35 H361 .
DGG H363 C36 . .
DGG H362 C36 . .
DGG H361 C36 . .
DGG O21 C21 . .
DGG C17 C19 O17 .
DGG H171 C17 . .
DGG H172 C17 . .
DGG O17 C17 C1 .
DGG C1 O17 C2 .
DGG O1 C1 . .
DGG C2 C1 C3 .
DGG HC21 C2 . .
DGG HC22 C2 . .
DGG C3 C2 C4 .
DGG HC31 C3 . .
DGG HC32 C3 . .
DGG C4 C3 C5 .
DGG HC41 C4 . .
DGG HC42 C4 . .
DGG C5 C4 C6 .
DGG HC51 C5 . .
DGG HC52 C5 . .
DGG C6 C5 C7 .
DGG HC61 C6 . .
DGG HC62 C6 . .
DGG C7 C6 C8 .
DGG HC71 C7 . .
DGG HC72 C7 . .
DGG C8 C7 C9 .
DGG HC81 C8 . .
DGG HC82 C8 . .
DGG C9 C8 C10 .
DGG HC91 C9 . .
DGG HC92 C9 . .
DGG C10 C9 C11 .
DGG H101 C10 . .
DGG H102 C10 . .
DGG C11 C10 C12 .
DGG H111 C11 . .
DGG H112 C11 . .
DGG C12 C11 C13 .
DGG H121 C12 . .
DGG H122 C12 . .
DGG C13 C12 C14 .
DGG H131 C13 . .
DGG H132 C13 . .
DGG C14 C13 C15 .
DGG H141 C14 . .
DGG H142 C14 . .
DGG C15 C14 C16 .
DGG H151 C15 . .
DGG H152 C15 . .
DGG C16 C15 H161 .
DGG H163 C16 . .
DGG H162 C16 . .
DGG H161 C16 . END
DGG C29 C30 . 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
DGG C16 C15 single 1.513 0.020
DGG H161 C16 single 1.059 0.020
DGG H162 C16 single 1.059 0.020
DGG H163 C16 single 1.059 0.020
DGG C15 C14 single 1.524 0.020
DGG H151 C15 single 1.092 0.020
DGG H152 C15 single 1.092 0.020
DGG C14 C13 single 1.524 0.020
DGG H141 C14 single 1.092 0.020
DGG H142 C14 single 1.092 0.020
DGG C13 C12 single 1.524 0.020
DGG H131 C13 single 1.092 0.020
DGG H132 C13 single 1.092 0.020
DGG C12 C11 single 1.524 0.020
DGG H121 C12 single 1.092 0.020
DGG H122 C12 single 1.092 0.020
DGG C11 C10 single 1.524 0.020
DGG H111 C11 single 1.092 0.020
DGG H112 C11 single 1.092 0.020
DGG C10 C9 single 1.524 0.020
DGG H101 C10 single 1.092 0.020
DGG H102 C10 single 1.092 0.020
DGG C9 C8 single 1.524 0.020
DGG HC91 C9 single 1.092 0.020
DGG HC92 C9 single 1.092 0.020
DGG C8 C7 single 1.524 0.020
DGG HC81 C8 single 1.092 0.020
DGG HC82 C8 single 1.092 0.020
DGG C7 C6 single 1.524 0.020
DGG HC71 C7 single 1.092 0.020
DGG HC72 C7 single 1.092 0.020
DGG C6 C5 single 1.524 0.020
DGG HC61 C6 single 1.092 0.020
DGG HC62 C6 single 1.092 0.020
DGG C5 C4 single 1.524 0.020
DGG HC51 C5 single 1.092 0.020
DGG HC52 C5 single 1.092 0.020
DGG C4 C3 single 1.524 0.020
DGG HC41 C4 single 1.092 0.020
DGG HC42 C4 single 1.092 0.020
DGG C3 C2 single 1.524 0.020
DGG HC31 C3 single 1.092 0.020
DGG HC32 C3 single 1.092 0.020
DGG C2 C1 single 1.510 0.020
DGG HC21 C2 single 1.092 0.020
DGG HC22 C2 single 1.092 0.020
DGG O1 C1 deloc 1.220 0.020
DGG C1 O17 deloc 1.454 0.020
DGG O17 C17 single 1.426 0.020
DGG C17 C19 single 1.524 0.020
DGG H171 C17 single 1.092 0.020
DGG H172 C17 single 1.092 0.020
DGG O19 C19 single 1.426 0.020
DGG C19 C18 single 1.524 0.020
DGG H191 C19 single 1.099 0.020
DGG C21 O19 deloc 1.454 0.020
DGG O21 C21 deloc 1.220 0.020
DGG C22 C21 single 1.510 0.020
DGG C23 C22 single 1.524 0.020
DGG H221 C22 single 1.092 0.020
DGG H222 C22 single 1.092 0.020
DGG C24 C23 single 1.524 0.020
DGG H231 C23 single 1.092 0.020
DGG H232 C23 single 1.092 0.020
DGG C25 C24 single 1.524 0.020
DGG H241 C24 single 1.092 0.020
DGG H242 C24 single 1.092 0.020
DGG C26 C25 single 1.524 0.020
DGG H251 C25 single 1.092 0.020
DGG H252 C25 single 1.092 0.020
DGG C27 C26 single 1.524 0.020
DGG H261 C26 single 1.092 0.020
DGG H262 C26 single 1.092 0.020
DGG C28 C27 single 1.524 0.020
DGG H271 C27 single 1.092 0.020
DGG H272 C27 single 1.092 0.020
DGG C29 C28 single 1.524 0.020
DGG H281 C28 single 1.092 0.020
DGG H282 C28 single 1.092 0.020
DGG C29 C30 single 1.524 0.020
DGG C39 C29 single 1.524 0.020
DGG H291 C29 single 1.099 0.020
DGG C30 C39 single 1.524 0.020
DGG C31 C30 single 1.524 0.020
DGG H301 C30 single 1.099 0.020
DGG H391 C39 single 1.092 0.020
DGG H392 C39 single 1.092 0.020
DGG C32 C31 single 1.524 0.020
DGG H311 C31 single 1.092 0.020
DGG H312 C31 single 1.092 0.020
DGG C33 C32 single 1.524 0.020
DGG H321 C32 single 1.092 0.020
DGG H322 C32 single 1.092 0.020
DGG C34 C33 single 1.524 0.020
DGG H331 C33 single 1.092 0.020
DGG H332 C33 single 1.092 0.020
DGG C35 C34 single 1.524 0.020
DGG H341 C34 single 1.092 0.020
DGG H342 C34 single 1.092 0.020
DGG C36 C35 single 1.513 0.020
DGG H351 C35 single 1.092 0.020
DGG H352 C35 single 1.092 0.020
DGG H361 C36 single 1.059 0.020
DGG H362 C36 single 1.059 0.020
DGG H363 C36 single 1.059 0.020
DGG C18 OP2 single 1.426 0.020
DGG H181 C18 single 1.092 0.020
DGG H182 C18 single 1.092 0.020
DGG OP1 P deloc 1.510 0.020
DGG OP2 P single 1.610 0.020
DGG P OP3 deloc 1.510 0.020
DGG OP4 P single 1.610 0.020
DGG C40 OP4 single 1.426 0.020
DGG C41 C40 single 1.524 0.020
DGG H401 C40 single 1.092 0.020
DGG H402 C40 single 1.092 0.020
DGG O42 C41 single 1.432 0.020
DGG C43 C41 single 1.524 0.020
DGG H411 C41 single 1.099 0.020
DGG H421 O42 single 0.967 0.020
DGG O44 C43 single 1.432 0.020
DGG H431 C43 single 1.092 0.020
DGG H432 C43 single 1.092 0.020
DGG H441 O44 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
DGG OP3 P OP1 119.900 3.000
DGG OP3 P OP4 108.200 3.000
DGG OP3 P OP2 108.200 3.000
DGG OP1 P OP4 108.200 3.000
DGG OP1 P OP2 108.200 3.000
DGG OP4 P OP2 102.600 3.000
DGG P OP4 C40 120.500 3.000
DGG OP4 C40 H401 109.470 3.000
DGG OP4 C40 H402 109.470 3.000
DGG OP4 C40 C41 109.470 3.000
DGG H401 C40 H402 107.900 3.000
DGG H401 C40 C41 109.470 3.000
DGG H402 C40 C41 109.470 3.000
DGG C40 C41 H411 108.340 3.000
DGG C40 C41 C43 109.470 3.000
DGG C40 C41 O42 109.470 3.000
DGG H411 C41 C43 108.340 3.000
DGG H411 C41 O42 109.470 3.000
DGG C43 C41 O42 109.470 3.000
DGG C41 C43 H431 109.470 3.000
DGG C41 C43 H432 109.470 3.000
DGG C41 C43 O44 109.470 3.000
DGG H431 C43 H432 107.900 3.000
DGG H431 C43 O44 109.470 3.000
DGG H432 C43 O44 109.470 3.000
DGG C43 O44 H441 109.470 3.000
DGG C41 O42 H421 109.470 3.000
DGG P OP2 C18 120.500 3.000
DGG OP2 C18 H181 109.470 3.000
DGG OP2 C18 H182 109.470 3.000
DGG OP2 C18 C19 109.470 3.000
DGG H181 C18 H182 107.900 3.000
DGG H181 C18 C19 109.470 3.000
DGG H182 C18 C19 109.470 3.000
DGG C18 C19 H191 108.340 3.000
DGG C18 C19 O19 109.470 3.000
DGG C18 C19 C17 109.470 3.000
DGG H191 C19 O19 109.470 3.000
DGG H191 C19 C17 108.340 3.000
DGG O19 C19 C17 109.470 3.000
DGG C19 O19 C21 111.800 3.000
DGG O19 C21 C22 120.000 3.000
DGG O19 C21 O21 119.000 3.000
DGG C22 C21 O21 120.500 3.000
DGG C21 C22 H221 109.470 3.000
DGG C21 C22 H222 109.470 3.000
DGG C21 C22 C23 109.470 3.000
DGG H221 C22 H222 107.900 3.000
DGG H221 C22 C23 109.470 3.000
DGG H222 C22 C23 109.470 3.000
DGG C22 C23 H231 109.470 3.000
DGG C22 C23 H232 109.470 3.000
DGG C22 C23 C24 111.000 3.000
DGG H231 C23 H232 107.900 3.000
DGG H231 C23 C24 109.470 3.000
DGG H232 C23 C24 109.470 3.000
DGG C23 C24 H241 109.470 3.000
DGG C23 C24 H242 109.470 3.000
DGG C23 C24 C25 111.000 3.000
DGG H241 C24 H242 107.900 3.000
DGG H241 C24 C25 109.470 3.000
DGG H242 C24 C25 109.470 3.000
DGG C24 C25 H251 109.470 3.000
DGG C24 C25 H252 109.470 3.000
DGG C24 C25 C26 111.000 3.000
DGG H251 C25 H252 107.900 3.000
DGG H251 C25 C26 109.470 3.000
DGG H252 C25 C26 109.470 3.000
DGG C25 C26 H261 109.470 3.000
DGG C25 C26 H262 109.470 3.000
DGG C25 C26 C27 111.000 3.000
DGG H261 C26 H262 107.900 3.000
DGG H261 C26 C27 109.470 3.000
DGG H262 C26 C27 109.470 3.000
DGG C26 C27 H271 109.470 3.000
DGG C26 C27 H272 109.470 3.000
DGG C26 C27 C28 111.000 3.000
DGG H271 C27 H272 107.900 3.000
DGG H271 C27 C28 109.470 3.000
DGG H272 C27 C28 109.470 3.000
DGG C27 C28 H281 109.470 3.000
DGG C27 C28 H282 109.470 3.000
DGG C27 C28 C29 111.000 3.000
DGG H281 C28 H282 107.900 3.000
DGG H281 C28 C29 109.470 3.000
DGG H282 C28 C29 109.470 3.000
DGG C28 C29 H291 108.340 3.000
DGG C28 C29 C39 109.470 3.000
DGG C28 C29 C30 111.000 3.000
DGG H291 C29 C39 108.340 3.000
DGG H291 C29 C30 108.340 3.000
DGG C39 C29 C30 60.000 3.000
DGG C29 C39 H391 109.470 3.000
DGG C29 C39 H392 109.470 3.000
DGG C29 C39 C30 60.000 3.000
DGG H391 C39 H392 107.900 3.000
DGG H391 C39 C30 109.470 3.000
DGG H392 C39 C30 109.470 3.000
DGG C39 C30 H301 108.340 3.000
DGG C39 C30 C31 109.470 3.000
DGG C39 C30 C29 60.000 3.000
DGG H301 C30 C31 108.340 3.000
DGG H301 C30 C29 108.340 3.000
DGG C31 C30 C29 111.000 3.000
DGG C30 C31 H311 109.470 3.000
DGG C30 C31 H312 109.470 3.000
DGG C30 C31 C32 111.000 3.000
DGG H311 C31 H312 107.900 3.000
DGG H311 C31 C32 109.470 3.000
DGG H312 C31 C32 109.470 3.000
DGG C31 C32 H321 109.470 3.000
DGG C31 C32 H322 109.470 3.000
DGG C31 C32 C33 111.000 3.000
DGG H321 C32 H322 107.900 3.000
DGG H321 C32 C33 109.470 3.000
DGG H322 C32 C33 109.470 3.000
DGG C32 C33 H331 109.470 3.000
DGG C32 C33 H332 109.470 3.000
DGG C32 C33 C34 111.000 3.000
DGG H331 C33 H332 107.900 3.000
DGG H331 C33 C34 109.470 3.000
DGG H332 C33 C34 109.470 3.000
DGG C33 C34 H341 109.470 3.000
DGG C33 C34 H342 109.470 3.000
DGG C33 C34 C35 111.000 3.000
DGG H341 C34 H342 107.900 3.000
DGG H341 C34 C35 109.470 3.000
DGG H342 C34 C35 109.470 3.000
DGG C34 C35 H351 109.470 3.000
DGG C34 C35 H352 109.470 3.000
DGG C34 C35 C36 111.000 3.000
DGG H351 C35 H352 107.900 3.000
DGG H351 C35 C36 109.470 3.000
DGG H352 C35 C36 109.470 3.000
DGG C35 C36 H363 109.470 3.000
DGG C35 C36 H362 109.470 3.000
DGG C35 C36 H361 109.470 3.000
DGG H363 C36 H362 109.470 3.000
DGG H363 C36 H361 109.470 3.000
DGG H362 C36 H361 109.470 3.000
DGG C19 C17 H171 109.470 3.000
DGG C19 C17 H172 109.470 3.000
DGG C19 C17 O17 109.470 3.000
DGG H171 C17 H172 107.900 3.000
DGG H171 C17 O17 109.470 3.000
DGG H172 C17 O17 109.470 3.000
DGG C17 O17 C1 120.000 3.000
DGG O17 C1 O1 119.000 3.000
DGG O17 C1 C2 120.000 3.000
DGG O1 C1 C2 120.500 3.000
DGG C1 C2 HC21 109.470 3.000
DGG C1 C2 HC22 109.470 3.000
DGG C1 C2 C3 109.470 3.000
DGG HC21 C2 HC22 107.900 3.000
DGG HC21 C2 C3 109.470 3.000
DGG HC22 C2 C3 109.470 3.000
DGG C2 C3 HC31 109.470 3.000
DGG C2 C3 HC32 109.470 3.000
DGG C2 C3 C4 111.000 3.000
DGG HC31 C3 HC32 107.900 3.000
DGG HC31 C3 C4 109.470 3.000
DGG HC32 C3 C4 109.470 3.000
DGG C3 C4 HC41 109.470 3.000
DGG C3 C4 HC42 109.470 3.000
DGG C3 C4 C5 111.000 3.000
DGG HC41 C4 HC42 107.900 3.000
DGG HC41 C4 C5 109.470 3.000
DGG HC42 C4 C5 109.470 3.000
DGG C4 C5 HC51 109.470 3.000
DGG C4 C5 HC52 109.470 3.000
DGG C4 C5 C6 111.000 3.000
DGG HC51 C5 HC52 107.900 3.000
DGG HC51 C5 C6 109.470 3.000
DGG HC52 C5 C6 109.470 3.000
DGG C5 C6 HC61 109.470 3.000
DGG C5 C6 HC62 109.470 3.000
DGG C5 C6 C7 111.000 3.000
DGG HC61 C6 HC62 107.900 3.000
DGG HC61 C6 C7 109.470 3.000
DGG HC62 C6 C7 109.470 3.000
DGG C6 C7 HC71 109.470 3.000
DGG C6 C7 HC72 109.470 3.000
DGG C6 C7 C8 111.000 3.000
DGG HC71 C7 HC72 107.900 3.000
DGG HC71 C7 C8 109.470 3.000
DGG HC72 C7 C8 109.470 3.000
DGG C7 C8 HC81 109.470 3.000
DGG C7 C8 HC82 109.470 3.000
DGG C7 C8 C9 111.000 3.000
DGG HC81 C8 HC82 107.900 3.000
DGG HC81 C8 C9 109.470 3.000
DGG HC82 C8 C9 109.470 3.000
DGG C8 C9 HC91 109.470 3.000
DGG C8 C9 HC92 109.470 3.000
DGG C8 C9 C10 111.000 3.000
DGG HC91 C9 HC92 107.900 3.000
DGG HC91 C9 C10 109.470 3.000
DGG HC92 C9 C10 109.470 3.000
DGG C9 C10 H101 109.470 3.000
DGG C9 C10 H102 109.470 3.000
DGG C9 C10 C11 111.000 3.000
DGG H101 C10 H102 107.900 3.000
DGG H101 C10 C11 109.470 3.000
DGG H102 C10 C11 109.470 3.000
DGG C10 C11 H111 109.470 3.000
DGG C10 C11 H112 109.470 3.000
DGG C10 C11 C12 111.000 3.000
DGG H111 C11 H112 107.900 3.000
DGG H111 C11 C12 109.470 3.000
DGG H112 C11 C12 109.470 3.000
DGG C11 C12 H121 109.470 3.000
DGG C11 C12 H122 109.470 3.000
DGG C11 C12 C13 111.000 3.000
DGG H121 C12 H122 107.900 3.000
DGG H121 C12 C13 109.470 3.000
DGG H122 C12 C13 109.470 3.000
DGG C12 C13 H131 109.470 3.000
DGG C12 C13 H132 109.470 3.000
DGG C12 C13 C14 111.000 3.000
DGG H131 C13 H132 107.900 3.000
DGG H131 C13 C14 109.470 3.000
DGG H132 C13 C14 109.470 3.000
DGG C13 C14 H141 109.470 3.000
DGG C13 C14 H142 109.470 3.000
DGG C13 C14 C15 111.000 3.000
DGG H141 C14 H142 107.900 3.000
DGG H141 C14 C15 109.470 3.000
DGG H142 C14 C15 109.470 3.000
DGG C14 C15 H151 109.470 3.000
DGG C14 C15 H152 109.470 3.000
DGG C14 C15 C16 111.000 3.000
DGG H151 C15 H152 107.900 3.000
DGG H151 C15 C16 109.470 3.000
DGG H152 C15 C16 109.470 3.000
DGG C15 C16 H163 109.470 3.000
DGG C15 C16 H162 109.470 3.000
DGG C15 C16 H161 109.470 3.000
DGG H163 C16 H162 109.470 3.000
DGG H163 C16 H161 109.470 3.000
DGG H162 C16 H161 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
DGG var_1 OP3 P OP4 C40 -179.991 20.000 1
DGG var_2 P OP4 C40 C41 179.987 20.000 1
DGG var_3 OP4 C40 C41 O42 -61.323 20.000 3
DGG var_4 C40 C41 C43 O44 178.823 20.000 3
DGG var_5 C41 C43 O44 H441 27.876 20.000 1
DGG var_6 C40 C41 O42 H421 93.342 20.000 1
DGG var_7 OP3 P OP2 C18 -60.024 20.000 1
DGG var_8 P OP2 C18 C19 179.995 20.000 1
DGG var_9 OP2 C18 C19 C17 -60.194 20.000 3
DGG var_10 C18 C19 O19 C21 58.954 20.000 1
DGG var_11 C19 O19 C21 O21 -0.079 20.000 1
DGG var_12 O19 C21 C22 C23 -177.727 20.000 3
DGG var_13 C21 C22 C23 C24 179.168 20.000 3
DGG var_14 C22 C23 C24 C25 -178.766 20.000 3
DGG var_15 C23 C24 C25 C26 179.553 20.000 3
DGG var_16 C24 C25 C26 C27 -178.938 20.000 3
DGG var_17 C25 C26 C27 C28 -177.092 20.000 3
DGG var_18 C26 C27 C28 C29 178.433 20.000 3
DGG var_19 C27 C28 C29 C39 178.478 20.000 3
DGG var_20 C28 C29 C30 C39 -108.134 20.000 3
DGG var_21 C28 C29 C39 C30 108.081 20.000 3
DGG var_22 C29 C39 C30 C31 -107.383 20.000 3
DGG var_23 C39 C30 C31 C32 -178.441 20.000 3
DGG var_24 C30 C31 C32 C33 178.249 20.000 3
DGG var_25 C31 C32 C33 C34 -178.478 20.000 3
DGG var_26 C32 C33 C34 C35 179.007 20.000 3
DGG var_27 C33 C34 C35 C36 178.939 20.000 3
DGG var_28 C34 C35 C36 H361 174.513 20.000 3
DGG var_29 C18 C19 C17 O17 178.819 20.000 3
DGG var_30 C19 C17 O17 C1 -179.985 20.000 1
DGG var_31 C17 O17 C1 C2 -179.883 20.000 1
DGG var_32 O17 C1 C2 C3 178.533 20.000 3
DGG var_33 C1 C2 C3 C4 178.156 20.000 3
DGG var_34 C2 C3 C4 C5 177.140 20.000 3
DGG var_35 C3 C4 C5 C6 -179.204 20.000 3
DGG var_36 C4 C5 C6 C7 176.713 20.000 3
DGG var_37 C5 C6 C7 C8 -177.561 20.000 3
DGG var_38 C6 C7 C8 C9 178.733 20.000 3
DGG var_39 C7 C8 C9 C10 -178.468 20.000 3
DGG var_40 C8 C9 C10 C11 178.599 20.000 3
DGG var_41 C9 C10 C11 C12 178.907 20.000 3
DGG var_42 C10 C11 C12 C13 -178.735 20.000 3
DGG var_43 C11 C12 C13 C14 -176.840 20.000 3
DGG var_44 C12 C13 C14 C15 -179.883 20.000 3
DGG var_45 C13 C14 C15 C16 -178.727 20.000 3
DGG var_46 C14 C15 C16 H161 -54.518 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
DGG chir_01 C19 C17 O19 C18 negativ
DGG chir_02 C29 C28 C30 C39 positiv
DGG chir_03 C30 C29 C39 C31 negativ
DGG chir_04 C41 C40 O42 C43 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
DGG plan-1 C1 0.020
DGG plan-1 C2 0.020
DGG plan-1 O1 0.020
DGG plan-1 O17 0.020
DGG plan-2 C21 0.020
DGG plan-2 O19 0.020
DGG plan-2 O21 0.020
DGG plan-2 C22 0.020
# ------------------------------------------------------
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