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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
DMU DMU 'DECYL-BETA-D-MALTOPYRANOSIDE ' non-polymer 75 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMU
#
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
DMU O6 O OH1 0.000 0.000 0.000 0.000
DMU HO6 H H 0.000 0.645 -0.557 0.457
DMU C11 C CH2 0.000 0.387 0.153 -1.366
DMU H111 H H 0.000 0.428 -0.828 -1.844
DMU H112 H H 0.000 1.373 0.620 -1.414
DMU C9 C CH1 0.000 -0.634 1.034 -2.091
DMU H9 H H 0.000 -0.741 1.987 -1.554
DMU C8 C CH1 0.000 -0.150 1.304 -3.516
DMU H8 H H 0.000 0.830 1.800 -3.484
DMU O2 O OH1 0.000 -0.037 0.069 -4.226
DMU HO2 H H 0.000 0.269 0.242 -5.127
DMU C7 C CH1 0.000 -1.162 2.213 -4.223
DMU H7 H H 0.000 -0.886 2.319 -5.281
DMU O4 O OH1 0.000 -1.170 3.498 -3.598
DMU HO4 H H 0.000 -1.809 4.070 -4.046
DMU O1 O O2 0.000 -1.894 0.365 -2.127
DMU C10 C CH1 0.000 -2.855 1.284 -2.644
DMU H10 H H 0.000 -2.811 2.220 -2.070
DMU C5 C CH1 0.000 -2.551 1.575 -4.116
DMU H5 H H 0.000 -2.570 0.637 -4.688
DMU O3 O OH1 0.000 -3.532 2.474 -4.638
DMU HO3 H H 0.000 -4.408 2.069 -4.570
DMU O7 O O2 0.000 -4.162 0.719 -2.531
DMU C3 C CH1 0.000 -4.481 0.693 -1.139
DMU H3 H H 0.000 -3.559 0.583 -0.551
DMU C2 C CH1 0.000 -5.185 1.997 -0.748
DMU H2 H H 0.000 -6.050 2.161 -1.406
DMU O55 O OH1 0.000 -4.274 3.091 -0.873
DMU H55 H H 0.000 -4.720 3.912 -0.625
DMU C4 C CH1 0.000 -5.416 -0.483 -0.849
DMU H4 H H 0.000 -6.347 -0.359 -1.420
DMU C57 C CH2 0.000 -4.734 -1.788 -1.268
DMU H571 H H 0.000 -3.857 -1.958 -0.640
DMU H572 H H 0.000 -4.423 -1.717 -2.313
DMU O61 O OH1 0.000 -5.649 -2.874 -1.115
DMU H61 H H 0.000 -5.217 -3.698 -1.379
DMU O5 O O2 0.000 -5.716 -0.531 0.543
DMU C6 C CH1 0.000 -6.505 0.616 0.855
DMU H6 H H 0.000 -7.362 0.667 0.169
DMU C1 C CH1 0.000 -5.659 1.881 0.706
DMU H1 H H 0.000 -4.788 1.821 1.373
DMU O49 O OH1 0.000 -6.444 3.025 1.046
DMU H49 H H 0.000 -6.742 2.950 1.962
DMU O16 O O2 0.000 -6.979 0.516 2.200
DMU C18 C CH2 0.000 -7.856 -0.610 2.246
DMU H181 H H 0.000 -7.308 -1.510 1.959
DMU H182 H H 0.000 -8.685 -0.454 1.553
DMU C19 C CH2 0.000 -8.400 -0.775 3.667
DMU H191 H H 0.000 -8.947 0.126 3.953
DMU H192 H H 0.000 -7.569 -0.929 4.358
DMU C22 C CH2 0.000 -9.339 -1.981 3.717
DMU H221 H H 0.000 -8.791 -2.881 3.431
DMU H222 H H 0.000 -10.168 -1.825 3.023
DMU C25 C CH2 0.000 -9.884 -2.145 5.137
DMU H251 H H 0.000 -10.431 -1.243 5.422
DMU H252 H H 0.000 -9.054 -2.299 5.829
DMU C28 C CH2 0.000 -10.824 -3.351 5.188
DMU H281 H H 0.000 -10.276 -4.251 4.901
DMU H282 H H 0.000 -11.653 -3.196 4.495
DMU C31 C CH2 0.000 -11.368 -3.515 6.608
DMU H311 H H 0.000 -11.915 -2.613 6.893
DMU H312 H H 0.000 -10.538 -3.669 7.300
DMU C34 C CH2 0.000 -12.308 -4.721 6.658
DMU H341 H H 0.000 -11.760 -5.621 6.372
DMU H342 H H 0.000 -13.138 -4.566 5.965
DMU C37 C CH2 0.000 -12.853 -4.884 8.078
DMU H371 H H 0.000 -13.400 -3.984 8.363
DMU H372 H H 0.000 -12.022 -5.038 8.770
DMU C40 C CH2 0.000 -13.792 -6.092 8.129
DMU H401 H H 0.000 -13.244 -6.992 7.842
DMU H402 H H 0.000 -14.622 -5.937 7.436
DMU C43 C CH3 0.000 -14.336 -6.255 9.549
DMU H433 H H 0.000 -13.532 -6.407 10.224
DMU H432 H H 0.000 -14.868 -5.382 9.830
DMU H431 H H 0.000 -14.988 -7.090 9.588
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
DMU O6 n/a C11 START
DMU HO6 O6 . .
DMU C11 O6 C9 .
DMU H111 C11 . .
DMU H112 C11 . .
DMU C9 C11 O1 .
DMU H9 C9 . .
DMU C8 C9 C7 .
DMU H8 C8 . .
DMU O2 C8 HO2 .
DMU HO2 O2 . .
DMU C7 C8 O4 .
DMU H7 C7 . .
DMU O4 C7 HO4 .
DMU HO4 O4 . .
DMU O1 C9 C10 .
DMU C10 O1 O7 .
DMU H10 C10 . .
DMU C5 C10 O3 .
DMU H5 C5 . .
DMU O3 C5 HO3 .
DMU HO3 O3 . .
DMU O7 C10 C3 .
DMU C3 O7 C4 .
DMU H3 C3 . .
DMU C2 C3 O55 .
DMU H2 C2 . .
DMU O55 C2 H55 .
DMU H55 O55 . .
DMU C4 C3 O5 .
DMU H4 C4 . .
DMU C57 C4 O61 .
DMU H571 C57 . .
DMU H572 C57 . .
DMU O61 C57 H61 .
DMU H61 O61 . .
DMU O5 C4 C6 .
DMU C6 O5 O16 .
DMU H6 C6 . .
DMU C1 C6 O49 .
DMU H1 C1 . .
DMU O49 C1 H49 .
DMU H49 O49 . .
DMU O16 C6 C18 .
DMU C18 O16 C19 .
DMU H181 C18 . .
DMU H182 C18 . .
DMU C19 C18 C22 .
DMU H191 C19 . .
DMU H192 C19 . .
DMU C22 C19 C25 .
DMU H221 C22 . .
DMU H222 C22 . .
DMU C25 C22 C28 .
DMU H251 C25 . .
DMU H252 C25 . .
DMU C28 C25 C31 .
DMU H281 C28 . .
DMU H282 C28 . .
DMU C31 C28 C34 .
DMU H311 C31 . .
DMU H312 C31 . .
DMU C34 C31 C37 .
DMU H341 C34 . .
DMU H342 C34 . .
DMU C37 C34 C40 .
DMU H371 C37 . .
DMU H372 C37 . .
DMU C40 C37 C43 .
DMU H401 C40 . .
DMU H402 C40 . .
DMU C43 C40 H431 .
DMU H433 C43 . .
DMU H432 C43 . .
DMU H431 C43 . END
DMU C1 C2 . ADD
DMU C5 C7 . 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
DMU C1 C2 single 1.524 0.020
DMU C1 C6 single 1.524 0.020
DMU O49 C1 single 1.432 0.020
DMU H1 C1 single 1.099 0.020
DMU C2 C3 single 1.524 0.020
DMU O55 C2 single 1.432 0.020
DMU H2 C2 single 1.099 0.020
DMU C4 C3 single 1.524 0.020
DMU C3 O7 single 1.426 0.020
DMU H3 C3 single 1.099 0.020
DMU O5 C4 single 1.426 0.020
DMU C57 C4 single 1.524 0.020
DMU H4 C4 single 1.099 0.020
DMU C6 O5 single 1.426 0.020
DMU O16 C6 single 1.426 0.020
DMU H6 C6 single 1.099 0.020
DMU O7 C10 single 1.426 0.020
DMU C18 O16 single 1.426 0.020
DMU C19 C18 single 1.524 0.020
DMU H181 C18 single 1.092 0.020
DMU H182 C18 single 1.092 0.020
DMU C22 C19 single 1.524 0.020
DMU H191 C19 single 1.092 0.020
DMU H192 C19 single 1.092 0.020
DMU C25 C22 single 1.524 0.020
DMU H221 C22 single 1.092 0.020
DMU H222 C22 single 1.092 0.020
DMU C28 C25 single 1.524 0.020
DMU H251 C25 single 1.092 0.020
DMU H252 C25 single 1.092 0.020
DMU C31 C28 single 1.524 0.020
DMU H281 C28 single 1.092 0.020
DMU H282 C28 single 1.092 0.020
DMU C34 C31 single 1.524 0.020
DMU H311 C31 single 1.092 0.020
DMU H312 C31 single 1.092 0.020
DMU C37 C34 single 1.524 0.020
DMU H341 C34 single 1.092 0.020
DMU H342 C34 single 1.092 0.020
DMU C40 C37 single 1.524 0.020
DMU H371 C37 single 1.092 0.020
DMU H372 C37 single 1.092 0.020
DMU C43 C40 single 1.513 0.020
DMU H401 C40 single 1.092 0.020
DMU H402 C40 single 1.092 0.020
DMU H431 C43 single 1.059 0.020
DMU H432 C43 single 1.059 0.020
DMU H433 C43 single 1.059 0.020
DMU H49 O49 single 0.967 0.020
DMU H55 O55 single 0.967 0.020
DMU O61 C57 single 1.432 0.020
DMU H571 C57 single 1.092 0.020
DMU H572 C57 single 1.092 0.020
DMU H61 O61 single 0.967 0.020
DMU C5 C7 single 1.524 0.020
DMU C5 C10 single 1.524 0.020
DMU O3 C5 single 1.432 0.020
DMU H5 C5 single 1.099 0.020
DMU C7 C8 single 1.524 0.020
DMU O4 C7 single 1.432 0.020
DMU H7 C7 single 1.099 0.020
DMU C8 C9 single 1.524 0.020
DMU O2 C8 single 1.432 0.020
DMU H8 C8 single 1.099 0.020
DMU O1 C9 single 1.426 0.020
DMU C9 C11 single 1.524 0.020
DMU H9 C9 single 1.099 0.020
DMU C10 O1 single 1.426 0.020
DMU H10 C10 single 1.099 0.020
DMU HO2 O2 single 0.967 0.020
DMU HO3 O3 single 0.967 0.020
DMU HO4 O4 single 0.967 0.020
DMU C11 O6 single 1.432 0.020
DMU H111 C11 single 1.092 0.020
DMU H112 C11 single 1.092 0.020
DMU HO6 O6 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
DMU HO6 O6 C11 109.470 3.000
DMU O6 C11 H111 109.470 3.000
DMU O6 C11 H112 109.470 3.000
DMU O6 C11 C9 109.470 3.000
DMU H111 C11 H112 107.900 3.000
DMU H111 C11 C9 109.470 3.000
DMU H112 C11 C9 109.470 3.000
DMU C11 C9 H9 108.340 3.000
DMU C11 C9 C8 111.000 3.000
DMU C11 C9 O1 109.470 3.000
DMU H9 C9 C8 108.340 3.000
DMU H9 C9 O1 109.470 3.000
DMU C8 C9 O1 109.470 3.000
DMU C9 C8 H8 108.340 3.000
DMU C9 C8 O2 109.470 3.000
DMU C9 C8 C7 111.000 3.000
DMU H8 C8 O2 109.470 3.000
DMU H8 C8 C7 108.340 3.000
DMU O2 C8 C7 109.470 3.000
DMU C8 O2 HO2 109.470 3.000
DMU C8 C7 H7 108.340 3.000
DMU C8 C7 O4 109.470 3.000
DMU C8 C7 C5 111.000 3.000
DMU H7 C7 O4 109.470 3.000
DMU H7 C7 C5 108.340 3.000
DMU O4 C7 C5 109.470 3.000
DMU C7 O4 HO4 109.470 3.000
DMU C9 O1 C10 111.800 3.000
DMU O1 C10 H10 109.470 3.000
DMU O1 C10 C5 109.470 3.000
DMU O1 C10 O7 109.470 3.000
DMU H10 C10 C5 108.340 3.000
DMU H10 C10 O7 109.470 3.000
DMU C5 C10 O7 109.470 3.000
DMU C10 C5 H5 108.340 3.000
DMU C10 C5 O3 109.470 3.000
DMU C10 C5 C7 111.000 3.000
DMU H5 C5 O3 109.470 3.000
DMU H5 C5 C7 108.340 3.000
DMU O3 C5 C7 109.470 3.000
DMU C5 O3 HO3 109.470 3.000
DMU C10 O7 C3 111.800 3.000
DMU O7 C3 H3 109.470 3.000
DMU O7 C3 C2 109.470 3.000
DMU O7 C3 C4 109.470 3.000
DMU H3 C3 C2 108.340 3.000
DMU H3 C3 C4 108.340 3.000
DMU C2 C3 C4 111.000 3.000
DMU C3 C2 H2 108.340 3.000
DMU C3 C2 O55 109.470 3.000
DMU C3 C2 C1 111.000 3.000
DMU H2 C2 O55 109.470 3.000
DMU H2 C2 C1 108.340 3.000
DMU O55 C2 C1 109.470 3.000
DMU C2 O55 H55 109.470 3.000
DMU C3 C4 H4 108.340 3.000
DMU C3 C4 C57 111.000 3.000
DMU C3 C4 O5 109.470 3.000
DMU H4 C4 C57 108.340 3.000
DMU H4 C4 O5 109.470 3.000
DMU C57 C4 O5 109.470 3.000
DMU C4 C57 H571 109.470 3.000
DMU C4 C57 H572 109.470 3.000
DMU C4 C57 O61 109.470 3.000
DMU H571 C57 H572 107.900 3.000
DMU H571 C57 O61 109.470 3.000
DMU H572 C57 O61 109.470 3.000
DMU C57 O61 H61 109.470 3.000
DMU C4 O5 C6 111.800 3.000
DMU O5 C6 H6 109.470 3.000
DMU O5 C6 C1 109.470 3.000
DMU O5 C6 O16 109.470 3.000
DMU H6 C6 C1 108.340 3.000
DMU H6 C6 O16 109.470 3.000
DMU C1 C6 O16 109.470 3.000
DMU C6 C1 H1 108.340 3.000
DMU C6 C1 O49 109.470 3.000
DMU C6 C1 C2 111.000 3.000
DMU H1 C1 O49 109.470 3.000
DMU H1 C1 C2 108.340 3.000
DMU O49 C1 C2 109.470 3.000
DMU C1 O49 H49 109.470 3.000
DMU C6 O16 C18 111.800 3.000
DMU O16 C18 H181 109.470 3.000
DMU O16 C18 H182 109.470 3.000
DMU O16 C18 C19 109.470 3.000
DMU H181 C18 H182 107.900 3.000
DMU H181 C18 C19 109.470 3.000
DMU H182 C18 C19 109.470 3.000
DMU C18 C19 H191 109.470 3.000
DMU C18 C19 H192 109.470 3.000
DMU C18 C19 C22 111.000 3.000
DMU H191 C19 H192 107.900 3.000
DMU H191 C19 C22 109.470 3.000
DMU H192 C19 C22 109.470 3.000
DMU C19 C22 H221 109.470 3.000
DMU C19 C22 H222 109.470 3.000
DMU C19 C22 C25 111.000 3.000
DMU H221 C22 H222 107.900 3.000
DMU H221 C22 C25 109.470 3.000
DMU H222 C22 C25 109.470 3.000
DMU C22 C25 H251 109.470 3.000
DMU C22 C25 H252 109.470 3.000
DMU C22 C25 C28 111.000 3.000
DMU H251 C25 H252 107.900 3.000
DMU H251 C25 C28 109.470 3.000
DMU H252 C25 C28 109.470 3.000
DMU C25 C28 H281 109.470 3.000
DMU C25 C28 H282 109.470 3.000
DMU C25 C28 C31 111.000 3.000
DMU H281 C28 H282 107.900 3.000
DMU H281 C28 C31 109.470 3.000
DMU H282 C28 C31 109.470 3.000
DMU C28 C31 H311 109.470 3.000
DMU C28 C31 H312 109.470 3.000
DMU C28 C31 C34 111.000 3.000
DMU H311 C31 H312 107.900 3.000
DMU H311 C31 C34 109.470 3.000
DMU H312 C31 C34 109.470 3.000
DMU C31 C34 H341 109.470 3.000
DMU C31 C34 H342 109.470 3.000
DMU C31 C34 C37 111.000 3.000
DMU H341 C34 H342 107.900 3.000
DMU H341 C34 C37 109.470 3.000
DMU H342 C34 C37 109.470 3.000
DMU C34 C37 H371 109.470 3.000
DMU C34 C37 H372 109.470 3.000
DMU C34 C37 C40 111.000 3.000
DMU H371 C37 H372 107.900 3.000
DMU H371 C37 C40 109.470 3.000
DMU H372 C37 C40 109.470 3.000
DMU C37 C40 H401 109.470 3.000
DMU C37 C40 H402 109.470 3.000
DMU C37 C40 C43 111.000 3.000
DMU H401 C40 H402 107.900 3.000
DMU H401 C40 C43 109.470 3.000
DMU H402 C40 C43 109.470 3.000
DMU C40 C43 H433 109.470 3.000
DMU C40 C43 H432 109.470 3.000
DMU C40 C43 H431 109.470 3.000
DMU H433 C43 H432 109.470 3.000
DMU H433 C43 H431 109.470 3.000
DMU H432 C43 H431 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
DMU var_1 HO6 O6 C11 C9 179.986 20.000 1
DMU var_2 O6 C11 C9 O1 -65.000 20.000 3
DMU var_3 C11 C9 C8 C7 180.000 20.000 3
DMU var_4 C9 C8 O2 HO2 179.999 20.000 1
DMU var_5 C9 C8 C7 O4 60.000 20.000 3
DMU var_6 C8 C7 O4 HO4 179.974 20.000 1
DMU var_7 C11 C9 O1 C10 180.000 20.000 1
DMU var_8 C9 O1 C10 O7 180.000 20.000 1
DMU var_9 O1 C10 C5 O3 180.000 20.000 3
DMU var_10 C10 C5 C7 C8 60.000 20.000 3
DMU var_11 C10 C5 O3 HO3 -60.472 20.000 1
DMU var_12 O1 C10 O7 C3 69.885 20.000 1
DMU var_13 C10 O7 C3 C4 -150.010 20.000 1
DMU var_14 O7 C3 C2 O55 -60.000 20.000 3
DMU var_15 C3 C2 O55 H55 -179.979 20.000 1
DMU var_16 O7 C3 C4 O5 180.000 20.000 3
DMU var_17 C3 C4 C57 O61 -174.695 20.000 3
DMU var_18 C4 C57 O61 H61 -179.955 20.000 1
DMU var_19 C3 C4 O5 C6 60.000 20.000 1
DMU var_20 C4 O5 C6 O16 180.000 20.000 1
DMU var_21 O5 C6 C1 O49 180.000 20.000 3
DMU var_22 C6 C1 C2 C3 -60.000 20.000 3
DMU var_23 C6 C1 O49 H49 60.424 20.000 1
DMU var_24 O5 C6 O16 C18 -64.866 20.000 1
DMU var_25 C6 O16 C18 C19 179.955 20.000 1
DMU var_26 O16 C18 C19 C22 -179.999 20.000 3
DMU var_27 C18 C19 C22 C25 -179.948 20.000 3
DMU var_28 C19 C22 C25 C28 179.994 20.000 3
DMU var_29 C22 C25 C28 C31 179.994 20.000 3
DMU var_30 C25 C28 C31 C34 180.000 20.000 3
DMU var_31 C28 C31 C34 C37 180.000 20.000 3
DMU var_32 C31 C34 C37 C40 -179.965 20.000 3
DMU var_33 C34 C37 C40 C43 179.983 20.000 3
DMU var_34 C37 C40 C43 H431 179.946 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
DMU chir_01 C1 C2 C6 O49 positiv
DMU chir_02 C2 C1 C3 O55 positiv
DMU chir_03 C3 C2 C4 O7 negativ
DMU chir_04 C4 C3 O5 C57 positiv
DMU chir_05 C6 C1 O5 O16 negativ
DMU chir_06 C5 C7 C10 O3 negativ
DMU chir_07 C7 C5 C8 O4 positiv
DMU chir_08 C8 C7 C9 O2 negativ
DMU chir_09 C9 C8 O1 C11 negativ
DMU chir_10 C10 O7 C5 O1 positiv
# ------------------------------------------------------
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