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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
TM6 TM6 'THIO-MALTOHEXAOSE ' non-polymer 129 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TM6
#
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
TM6 O67 O OH1 0.000 0.000 0.000 0.000
TM6 HO67 H H 0.000 -0.168 -0.883 0.356
TM6 C67 C CH2 0.000 -1.199 0.515 -0.580
TM6 H671 H H 0.000 -1.977 0.572 0.184
TM6 H672 H H 0.000 -1.528 -0.147 -1.384
TM6 C57 C CH1 0.000 -0.933 1.913 -1.144
TM6 H57 H H 0.000 -0.179 1.848 -1.941
TM6 C47 C CH1 0.000 -0.416 2.822 -0.027
TM6 H47 H H 0.000 0.527 2.418 0.368
TM6 O47 O OH1 0.000 -0.194 4.136 -0.542
TM6 HO47 H H 0.000 0.128 4.709 0.167
TM6 C37 C CH1 0.000 -1.457 2.879 1.094
TM6 H37 H H 0.000 -1.148 3.618 1.847
TM6 O37 O OH1 0.000 -1.580 1.595 1.707
TM6 HO37 H H 0.000 -2.248 1.635 2.405
TM6 C27 C CH1 0.000 -2.805 3.292 0.490
TM6 H27 H H 0.000 -3.587 3.227 1.259
TM6 O27 O OH1 0.000 -2.722 4.633 0.004
TM6 HO27 H H 0.000 -3.571 4.887 -0.383
TM6 O57 O O2 0.000 -2.143 2.447 -1.678
TM6 C17 C CH1 0.000 -3.143 2.348 -0.665
TM6 H17 H H 0.000 -3.184 1.315 -0.292
TM6 S17 S S2 0.000 -4.755 2.802 -1.362
TM6 C46 C CH1 0.000 -4.941 1.497 -2.606
TM6 H46 H H 0.000 -3.998 1.377 -3.157
TM6 C36 C CH1 0.000 -5.302 0.177 -1.913
TM6 H36 H H 0.000 -6.185 0.325 -1.276
TM6 O36 O OH1 0.000 -4.205 -0.269 -1.115
TM6 HO36 H H 0.000 -4.436 -1.106 -0.690
TM6 C26 C CH1 0.000 -5.614 -0.871 -2.988
TM6 H26 H H 0.000 -4.701 -1.097 -3.556
TM6 O26 O OH1 0.000 -6.099 -2.063 -2.369
TM6 HO26 H H 0.000 -6.299 -2.720 -3.050
TM6 C56 C CH1 0.000 -6.058 1.872 -3.580
TM6 H56 H H 0.000 -7.005 1.971 -3.030
TM6 C66 C CH2 0.000 -5.720 3.204 -4.252
TM6 H661 H H 0.000 -4.777 3.108 -4.795
TM6 H662 H H 0.000 -5.622 3.981 -3.490
TM6 O66 O OH1 0.000 -6.763 3.557 -5.163
TM6 HO66 H H 0.000 -6.549 4.399 -5.588
TM6 O56 O O2 0.000 -6.192 0.861 -4.576
TM6 C16 C CH1 0.000 -6.681 -0.315 -3.934
TM6 H16 H H 0.000 -6.926 -1.071 -4.693
TM6 O45 O O2 0.000 -7.856 0.006 -3.187
TM6 C45 C CH1 0.000 -8.814 0.511 -4.120
TM6 H45 H H 0.000 -8.293 1.006 -4.951
TM6 C35 C CH1 0.000 -9.661 -0.647 -4.662
TM6 H35 H H 0.000 -9.002 -1.430 -5.063
TM6 O35 O OH1 0.000 -10.524 -0.170 -5.696
TM6 HO35 H H 0.000 -11.065 -0.900 -6.026
TM6 C25 C CH1 0.000 -10.501 -1.219 -3.512
TM6 H25 H H 0.000 -11.198 -1.971 -3.905
TM6 O25 O OH1 0.000 -9.640 -1.823 -2.544
TM6 HO25 H H 0.000 -10.171 -2.177 -1.818
TM6 C55 C CH1 0.000 -9.731 1.514 -3.419
TM6 H55 H H 0.000 -9.133 2.359 -3.049
TM6 C65 C CH2 0.000 -10.776 2.028 -4.411
TM6 H651 H H 0.000 -11.406 2.773 -3.921
TM6 H652 H H 0.000 -11.395 1.194 -4.749
TM6 O65 O OH1 0.000 -10.118 2.621 -5.532
TM6 HO65 H H 0.000 -10.780 2.944 -6.159
TM6 O55 O O2 0.000 -10.390 0.884 -2.321
TM6 C15 C CH1 0.000 -11.289 -0.083 -2.857
TM6 H15 H H 0.000 -11.934 0.394 -3.608
TM6 S15 S S2 0.000 -12.315 -0.756 -1.521
TM6 C44 C CH1 0.000 -13.189 0.747 -1.007
TM6 H44 H H 0.000 -12.475 1.579 -0.932
TM6 C34 C CH1 0.000 -14.269 1.091 -2.039
TM6 H34 H H 0.000 -14.920 0.219 -2.194
TM6 O34 O OH1 0.000 -13.660 1.458 -3.277
TM6 HO34 H H 0.000 -14.347 1.684 -3.919
TM6 C24 C CH1 0.000 -15.101 2.264 -1.506
TM6 H24 H H 0.000 -14.473 3.165 -1.452
TM6 O24 O OH1 0.000 -16.206 2.505 -2.378
TM6 HO24 H H 0.000 -16.731 3.241 -2.037
TM6 C54 C CH1 0.000 -13.851 0.516 0.353
TM6 H54 H H 0.000 -14.579 -0.303 0.270
TM6 C64 C CH2 0.000 -12.781 0.142 1.381
TM6 H641 H H 0.000 -12.055 0.954 1.462
TM6 H642 H H 0.000 -12.272 -0.770 1.062
TM6 O64 O OH1 0.000 -13.398 -0.075 2.652
TM6 HO64 H H 0.000 -12.722 -0.310 3.302
TM6 O54 O O2 0.000 -14.518 1.703 0.774
TM6 C14 C CH1 0.000 -15.618 1.917 -0.108
TM6 H14 H H 0.000 -16.234 2.745 0.270
TM6 O43 O O2 0.000 -16.409 0.730 -0.177
TM6 C43 C CH1 0.000 -16.867 0.461 1.149
TM6 H43 H H 0.000 -16.131 0.833 1.875
TM6 C33 C CH1 0.000 -18.213 1.160 1.379
TM6 H33 H H 0.000 -18.120 2.228 1.135
TM6 O33 O OH1 0.000 -18.608 1.012 2.744
TM6 HO33 H H 0.000 -19.463 1.442 2.880
TM6 C23 C CH1 0.000 -19.262 0.512 0.465
TM6 H23 H H 0.000 -20.256 0.921 0.698
TM6 O23 O OH1 0.000 -18.942 0.783 -0.900
TM6 HO23 H H 0.000 -19.601 0.368 -1.473
TM6 C53 C CH1 0.000 -17.050 -1.048 1.333
TM6 H53 H H 0.000 -16.084 -1.553 1.195
TM6 C63 C CH2 0.000 -17.573 -1.328 2.743
TM6 H631 H H 0.000 -17.665 -2.407 2.889
TM6 H632 H H 0.000 -18.552 -0.861 2.867
TM6 O63 O OH1 0.000 -16.662 -0.792 3.704
TM6 HO63 H H 0.000 -16.993 -0.970 4.595
TM6 O53 O O2 0.000 -17.984 -1.541 0.375
TM6 C13 C CH1 0.000 -19.263 -1.001 0.701
TM6 H13 H H 0.000 -19.488 -1.206 1.757
TM6 S13 S S2 0.000 -20.528 -1.771 -0.346
TM6 C42 C CH1 0.000 -20.371 -3.497 0.188
TM6 H42 H H 0.000 -19.308 -3.771 0.241
TM6 C32 C CH1 0.000 -21.013 -3.666 1.570
TM6 H32 H H 0.000 -22.046 -3.291 1.544
TM6 O32 O OH1 0.000 -20.265 -2.937 2.546
TM6 HO32 H H 0.000 -20.668 -3.057 3.416
TM6 C22 C CH1 0.000 -21.016 -5.155 1.931
TM6 H22 H H 0.000 -19.982 -5.503 2.061
TM6 O22 O OH1 0.000 -21.743 -5.354 3.145
TM6 HO22 H H 0.000 -21.748 -6.295 3.366
TM6 C52 C CH1 0.000 -21.086 -4.409 -0.809
TM6 H52 H H 0.000 -22.153 -4.148 -0.844
TM6 C62 C CH2 0.000 -20.472 -4.224 -2.198
TM6 H621 H H 0.000 -19.411 -4.480 -2.163
TM6 H622 H H 0.000 -20.583 -3.183 -2.509
TM6 O62 O OH1 0.000 -21.138 -5.075 -3.132
TM6 HO62 H H 0.000 -20.750 -4.957 -4.010
TM6 O52 O O2 0.000 -20.945 -5.770 -0.408
TM6 C12 C CH1 0.000 -21.682 -5.942 0.800
TM6 H12 H H 0.000 -21.708 -7.009 1.064
TM6 O41 O OH1 0.000 -23.017 -5.467 0.614
TM6 HO41 H H 0.000 -23.440 -5.967 -0.097
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
TM6 O67 n/a C67 START
TM6 HO67 O67 . .
TM6 C67 O67 C57 .
TM6 H671 C67 . .
TM6 H672 C67 . .
TM6 C57 C67 O57 .
TM6 H57 C57 . .
TM6 C47 C57 C37 .
TM6 H47 C47 . .
TM6 O47 C47 HO47 .
TM6 HO47 O47 . .
TM6 C37 C47 C27 .
TM6 H37 C37 . .
TM6 O37 C37 HO37 .
TM6 HO37 O37 . .
TM6 C27 C37 O27 .
TM6 H27 C27 . .
TM6 O27 C27 HO27 .
TM6 HO27 O27 . .
TM6 O57 C57 C17 .
TM6 C17 O57 S17 .
TM6 H17 C17 . .
TM6 S17 C17 C46 .
TM6 C46 S17 C56 .
TM6 H46 C46 . .
TM6 C36 C46 C26 .
TM6 H36 C36 . .
TM6 O36 C36 HO36 .
TM6 HO36 O36 . .
TM6 C26 C36 O26 .
TM6 H26 C26 . .
TM6 O26 C26 HO26 .
TM6 HO26 O26 . .
TM6 C56 C46 O56 .
TM6 H56 C56 . .
TM6 C66 C56 O66 .
TM6 H661 C66 . .
TM6 H662 C66 . .
TM6 O66 C66 HO66 .
TM6 HO66 O66 . .
TM6 O56 C56 C16 .
TM6 C16 O56 O45 .
TM6 H16 C16 . .
TM6 O45 C16 C45 .
TM6 C45 O45 C55 .
TM6 H45 C45 . .
TM6 C35 C45 C25 .
TM6 H35 C35 . .
TM6 O35 C35 HO35 .
TM6 HO35 O35 . .
TM6 C25 C35 O25 .
TM6 H25 C25 . .
TM6 O25 C25 HO25 .
TM6 HO25 O25 . .
TM6 C55 C45 O55 .
TM6 H55 C55 . .
TM6 C65 C55 O65 .
TM6 H651 C65 . .
TM6 H652 C65 . .
TM6 O65 C65 HO65 .
TM6 HO65 O65 . .
TM6 O55 C55 C15 .
TM6 C15 O55 S15 .
TM6 H15 C15 . .
TM6 S15 C15 C44 .
TM6 C44 S15 C54 .
TM6 H44 C44 . .
TM6 C34 C44 C24 .
TM6 H34 C34 . .
TM6 O34 C34 HO34 .
TM6 HO34 O34 . .
TM6 C24 C34 O24 .
TM6 H24 C24 . .
TM6 O24 C24 HO24 .
TM6 HO24 O24 . .
TM6 C54 C44 O54 .
TM6 H54 C54 . .
TM6 C64 C54 O64 .
TM6 H641 C64 . .
TM6 H642 C64 . .
TM6 O64 C64 HO64 .
TM6 HO64 O64 . .
TM6 O54 C54 C14 .
TM6 C14 O54 O43 .
TM6 H14 C14 . .
TM6 O43 C14 C43 .
TM6 C43 O43 C53 .
TM6 H43 C43 . .
TM6 C33 C43 C23 .
TM6 H33 C33 . .
TM6 O33 C33 HO33 .
TM6 HO33 O33 . .
TM6 C23 C33 O23 .
TM6 H23 C23 . .
TM6 O23 C23 HO23 .
TM6 HO23 O23 . .
TM6 C53 C43 O53 .
TM6 H53 C53 . .
TM6 C63 C53 O63 .
TM6 H631 C63 . .
TM6 H632 C63 . .
TM6 O63 C63 HO63 .
TM6 HO63 O63 . .
TM6 O53 C53 C13 .
TM6 C13 O53 S13 .
TM6 H13 C13 . .
TM6 S13 C13 C42 .
TM6 C42 S13 C52 .
TM6 H42 C42 . .
TM6 C32 C42 C22 .
TM6 H32 C32 . .
TM6 O32 C32 HO32 .
TM6 HO32 O32 . .
TM6 C22 C32 O22 .
TM6 H22 C22 . .
TM6 O22 C22 HO22 .
TM6 HO22 O22 . .
TM6 C52 C42 O52 .
TM6 H52 C52 . .
TM6 C62 C52 O62 .
TM6 H621 C62 . .
TM6 H622 C62 . .
TM6 O62 C62 HO62 .
TM6 HO62 O62 . .
TM6 O52 C52 C12 .
TM6 C12 O52 O41 .
TM6 H12 C12 . .
TM6 O41 C12 HO41 .
TM6 HO41 O41 . END
TM6 C12 C22 . ADD
TM6 C13 C23 . ADD
TM6 C14 C24 . ADD
TM6 C15 C25 . ADD
TM6 C16 C26 . ADD
TM6 C17 C27 . 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
TM6 O41 C12 single 1.432 0.020
TM6 HO41 O41 single 0.967 0.020
TM6 C12 C22 single 1.524 0.020
TM6 C12 O52 single 1.426 0.020
TM6 H12 C12 single 1.099 0.020
TM6 O22 C22 single 1.432 0.020
TM6 C22 C32 single 1.524 0.020
TM6 H22 C22 single 1.099 0.020
TM6 HO22 O22 single 0.967 0.020
TM6 O32 C32 single 1.432 0.020
TM6 C32 C42 single 1.524 0.020
TM6 H32 C32 single 1.099 0.020
TM6 HO32 O32 single 0.967 0.020
TM6 C52 C42 single 1.524 0.020
TM6 C42 S13 single 1.765 0.020
TM6 H42 C42 single 1.099 0.020
TM6 O52 C52 single 1.426 0.020
TM6 C62 C52 single 1.524 0.020
TM6 H52 C52 single 1.099 0.020
TM6 O62 C62 single 1.432 0.020
TM6 H621 C62 single 1.092 0.020
TM6 H622 C62 single 1.092 0.020
TM6 HO62 O62 single 0.967 0.020
TM6 S13 C13 single 1.765 0.020
TM6 C13 C23 single 1.524 0.020
TM6 C13 O53 single 1.426 0.020
TM6 H13 C13 single 1.099 0.020
TM6 O23 C23 single 1.432 0.020
TM6 C23 C33 single 1.524 0.020
TM6 H23 C23 single 1.099 0.020
TM6 HO23 O23 single 0.967 0.020
TM6 O33 C33 single 1.432 0.020
TM6 C33 C43 single 1.524 0.020
TM6 H33 C33 single 1.099 0.020
TM6 HO33 O33 single 0.967 0.020
TM6 C43 O43 single 1.426 0.020
TM6 C53 C43 single 1.524 0.020
TM6 H43 C43 single 1.099 0.020
TM6 O43 C14 single 1.426 0.020
TM6 O53 C53 single 1.426 0.020
TM6 C63 C53 single 1.524 0.020
TM6 H53 C53 single 1.099 0.020
TM6 O63 C63 single 1.432 0.020
TM6 H631 C63 single 1.092 0.020
TM6 H632 C63 single 1.092 0.020
TM6 HO63 O63 single 0.967 0.020
TM6 C14 C24 single 1.524 0.020
TM6 C14 O54 single 1.426 0.020
TM6 H14 C14 single 1.099 0.020
TM6 O24 C24 single 1.432 0.020
TM6 C24 C34 single 1.524 0.020
TM6 H24 C24 single 1.099 0.020
TM6 HO24 O24 single 0.967 0.020
TM6 O34 C34 single 1.432 0.020
TM6 C34 C44 single 1.524 0.020
TM6 H34 C34 single 1.099 0.020
TM6 HO34 O34 single 0.967 0.020
TM6 C54 C44 single 1.524 0.020
TM6 C44 S15 single 1.765 0.020
TM6 H44 C44 single 1.099 0.020
TM6 O54 C54 single 1.426 0.020
TM6 C64 C54 single 1.524 0.020
TM6 H54 C54 single 1.099 0.020
TM6 O64 C64 single 1.432 0.020
TM6 H641 C64 single 1.092 0.020
TM6 H642 C64 single 1.092 0.020
TM6 HO64 O64 single 0.967 0.020
TM6 S15 C15 single 1.765 0.020
TM6 C15 C25 single 1.524 0.020
TM6 C15 O55 single 1.426 0.020
TM6 H15 C15 single 1.099 0.020
TM6 O25 C25 single 1.432 0.020
TM6 C25 C35 single 1.524 0.020
TM6 H25 C25 single 1.099 0.020
TM6 HO25 O25 single 0.967 0.020
TM6 O35 C35 single 1.432 0.020
TM6 C35 C45 single 1.524 0.020
TM6 H35 C35 single 1.099 0.020
TM6 HO35 O35 single 0.967 0.020
TM6 C45 O45 single 1.426 0.020
TM6 C55 C45 single 1.524 0.020
TM6 H45 C45 single 1.099 0.020
TM6 O45 C16 single 1.426 0.020
TM6 O55 C55 single 1.426 0.020
TM6 C65 C55 single 1.524 0.020
TM6 H55 C55 single 1.099 0.020
TM6 O65 C65 single 1.432 0.020
TM6 H651 C65 single 1.092 0.020
TM6 H652 C65 single 1.092 0.020
TM6 HO65 O65 single 0.967 0.020
TM6 C16 C26 single 1.524 0.020
TM6 C16 O56 single 1.426 0.020
TM6 H16 C16 single 1.099 0.020
TM6 O26 C26 single 1.432 0.020
TM6 C26 C36 single 1.524 0.020
TM6 H26 C26 single 1.099 0.020
TM6 HO26 O26 single 0.967 0.020
TM6 O36 C36 single 1.432 0.020
TM6 C36 C46 single 1.524 0.020
TM6 H36 C36 single 1.099 0.020
TM6 HO36 O36 single 0.967 0.020
TM6 C56 C46 single 1.524 0.020
TM6 C46 S17 single 1.765 0.020
TM6 H46 C46 single 1.099 0.020
TM6 O56 C56 single 1.426 0.020
TM6 C66 C56 single 1.524 0.020
TM6 H56 C56 single 1.099 0.020
TM6 O66 C66 single 1.432 0.020
TM6 H661 C66 single 1.092 0.020
TM6 H662 C66 single 1.092 0.020
TM6 HO66 O66 single 0.967 0.020
TM6 S17 C17 single 1.765 0.020
TM6 C17 C27 single 1.524 0.020
TM6 C17 O57 single 1.426 0.020
TM6 H17 C17 single 1.099 0.020
TM6 O27 C27 single 1.432 0.020
TM6 C27 C37 single 1.524 0.020
TM6 H27 C27 single 1.099 0.020
TM6 HO27 O27 single 0.967 0.020
TM6 O37 C37 single 1.432 0.020
TM6 C37 C47 single 1.524 0.020
TM6 H37 C37 single 1.099 0.020
TM6 HO37 O37 single 0.967 0.020
TM6 O47 C47 single 1.432 0.020
TM6 C47 C57 single 1.524 0.020
TM6 H47 C47 single 1.099 0.020
TM6 HO47 O47 single 0.967 0.020
TM6 O57 C57 single 1.426 0.020
TM6 C57 C67 single 1.524 0.020
TM6 H57 C57 single 1.099 0.020
TM6 C67 O67 single 1.432 0.020
TM6 H671 C67 single 1.092 0.020
TM6 H672 C67 single 1.092 0.020
TM6 HO67 O67 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
TM6 HO67 O67 C67 109.470 3.000
TM6 O67 C67 H671 109.470 3.000
TM6 O67 C67 H672 109.470 3.000
TM6 O67 C67 C57 109.470 3.000
TM6 H671 C67 H672 107.900 3.000
TM6 H671 C67 C57 109.470 3.000
TM6 H672 C67 C57 109.470 3.000
TM6 C67 C57 H57 108.340 3.000
TM6 C67 C57 C47 111.000 3.000
TM6 C67 C57 O57 109.470 3.000
TM6 H57 C57 C47 108.340 3.000
TM6 H57 C57 O57 109.470 3.000
TM6 C47 C57 O57 109.470 3.000
TM6 C57 C47 H47 108.340 3.000
TM6 C57 C47 O47 109.470 3.000
TM6 C57 C47 C37 111.000 3.000
TM6 H47 C47 O47 109.470 3.000
TM6 H47 C47 C37 108.340 3.000
TM6 O47 C47 C37 109.470 3.000
TM6 C47 O47 HO47 109.470 3.000
TM6 C47 C37 H37 108.340 3.000
TM6 C47 C37 O37 109.470 3.000
TM6 C47 C37 C27 111.000 3.000
TM6 H37 C37 O37 109.470 3.000
TM6 H37 C37 C27 108.340 3.000
TM6 O37 C37 C27 109.470 3.000
TM6 C37 O37 HO37 109.470 3.000
TM6 C37 C27 H27 108.340 3.000
TM6 C37 C27 O27 109.470 3.000
TM6 C37 C27 C17 111.000 3.000
TM6 H27 C27 O27 109.470 3.000
TM6 H27 C27 C17 108.340 3.000
TM6 O27 C27 C17 109.470 3.000
TM6 C27 O27 HO27 109.470 3.000
TM6 C57 O57 C17 111.800 3.000
TM6 O57 C17 H17 109.470 3.000
TM6 O57 C17 S17 109.500 3.000
TM6 O57 C17 C27 109.470 3.000
TM6 H17 C17 S17 109.500 3.000
TM6 H17 C17 C27 108.340 3.000
TM6 S17 C17 C27 109.500 3.000
TM6 C17 S17 C46 100.077 3.000
TM6 S17 C46 H46 109.500 3.000
TM6 S17 C46 C36 109.500 3.000
TM6 S17 C46 C56 109.500 3.000
TM6 H46 C46 C36 108.340 3.000
TM6 H46 C46 C56 108.340 3.000
TM6 C36 C46 C56 111.000 3.000
TM6 C46 C36 H36 108.340 3.000
TM6 C46 C36 O36 109.470 3.000
TM6 C46 C36 C26 111.000 3.000
TM6 H36 C36 O36 109.470 3.000
TM6 H36 C36 C26 108.340 3.000
TM6 O36 C36 C26 109.470 3.000
TM6 C36 O36 HO36 109.470 3.000
TM6 C36 C26 H26 108.340 3.000
TM6 C36 C26 O26 109.470 3.000
TM6 C36 C26 C16 111.000 3.000
TM6 H26 C26 O26 109.470 3.000
TM6 H26 C26 C16 108.340 3.000
TM6 O26 C26 C16 109.470 3.000
TM6 C26 O26 HO26 109.470 3.000
TM6 C46 C56 H56 108.340 3.000
TM6 C46 C56 C66 111.000 3.000
TM6 C46 C56 O56 109.470 3.000
TM6 H56 C56 C66 108.340 3.000
TM6 H56 C56 O56 109.470 3.000
TM6 C66 C56 O56 109.470 3.000
TM6 C56 C66 H661 109.470 3.000
TM6 C56 C66 H662 109.470 3.000
TM6 C56 C66 O66 109.470 3.000
TM6 H661 C66 H662 107.900 3.000
TM6 H661 C66 O66 109.470 3.000
TM6 H662 C66 O66 109.470 3.000
TM6 C66 O66 HO66 109.470 3.000
TM6 C56 O56 C16 111.800 3.000
TM6 O56 C16 H16 109.470 3.000
TM6 O56 C16 O45 109.470 3.000
TM6 O56 C16 C26 109.470 3.000
TM6 H16 C16 O45 109.470 3.000
TM6 H16 C16 C26 108.340 3.000
TM6 O45 C16 C26 109.470 3.000
TM6 C16 O45 C45 111.800 3.000
TM6 O45 C45 H45 109.470 3.000
TM6 O45 C45 C35 109.470 3.000
TM6 O45 C45 C55 109.470 3.000
TM6 H45 C45 C35 108.340 3.000
TM6 H45 C45 C55 108.340 3.000
TM6 C35 C45 C55 111.000 3.000
TM6 C45 C35 H35 108.340 3.000
TM6 C45 C35 O35 109.470 3.000
TM6 C45 C35 C25 111.000 3.000
TM6 H35 C35 O35 109.470 3.000
TM6 H35 C35 C25 108.340 3.000
TM6 O35 C35 C25 109.470 3.000
TM6 C35 O35 HO35 109.470 3.000
TM6 C35 C25 H25 108.340 3.000
TM6 C35 C25 O25 109.470 3.000
TM6 C35 C25 C15 111.000 3.000
TM6 H25 C25 O25 109.470 3.000
TM6 H25 C25 C15 108.340 3.000
TM6 O25 C25 C15 109.470 3.000
TM6 C25 O25 HO25 109.470 3.000
TM6 C45 C55 H55 108.340 3.000
TM6 C45 C55 C65 111.000 3.000
TM6 C45 C55 O55 109.470 3.000
TM6 H55 C55 C65 108.340 3.000
TM6 H55 C55 O55 109.470 3.000
TM6 C65 C55 O55 109.470 3.000
TM6 C55 C65 H651 109.470 3.000
TM6 C55 C65 H652 109.470 3.000
TM6 C55 C65 O65 109.470 3.000
TM6 H651 C65 H652 107.900 3.000
TM6 H651 C65 O65 109.470 3.000
TM6 H652 C65 O65 109.470 3.000
TM6 C65 O65 HO65 109.470 3.000
TM6 C55 O55 C15 111.800 3.000
TM6 O55 C15 H15 109.470 3.000
TM6 O55 C15 S15 109.500 3.000
TM6 O55 C15 C25 109.470 3.000
TM6 H15 C15 S15 109.500 3.000
TM6 H15 C15 C25 108.340 3.000
TM6 S15 C15 C25 109.500 3.000
TM6 C15 S15 C44 100.012 3.000
TM6 S15 C44 H44 109.500 3.000
TM6 S15 C44 C34 109.500 3.000
TM6 S15 C44 C54 109.500 3.000
TM6 H44 C44 C34 108.340 3.000
TM6 H44 C44 C54 108.340 3.000
TM6 C34 C44 C54 111.000 3.000
TM6 C44 C34 H34 108.340 3.000
TM6 C44 C34 O34 109.470 3.000
TM6 C44 C34 C24 111.000 3.000
TM6 H34 C34 O34 109.470 3.000
TM6 H34 C34 C24 108.340 3.000
TM6 O34 C34 C24 109.470 3.000
TM6 C34 O34 HO34 109.470 3.000
TM6 C34 C24 H24 108.340 3.000
TM6 C34 C24 O24 109.470 3.000
TM6 C34 C24 C14 111.000 3.000
TM6 H24 C24 O24 109.470 3.000
TM6 H24 C24 C14 108.340 3.000
TM6 O24 C24 C14 109.470 3.000
TM6 C24 O24 HO24 109.470 3.000
TM6 C44 C54 H54 108.340 3.000
TM6 C44 C54 C64 111.000 3.000
TM6 C44 C54 O54 109.470 3.000
TM6 H54 C54 C64 108.340 3.000
TM6 H54 C54 O54 109.470 3.000
TM6 C64 C54 O54 109.470 3.000
TM6 C54 C64 H641 109.470 3.000
TM6 C54 C64 H642 109.470 3.000
TM6 C54 C64 O64 109.470 3.000
TM6 H641 C64 H642 107.900 3.000
TM6 H641 C64 O64 109.470 3.000
TM6 H642 C64 O64 109.470 3.000
TM6 C64 O64 HO64 109.470 3.000
TM6 C54 O54 C14 111.800 3.000
TM6 O54 C14 H14 109.470 3.000
TM6 O54 C14 O43 109.470 3.000
TM6 O54 C14 C24 109.470 3.000
TM6 H14 C14 O43 109.470 3.000
TM6 H14 C14 C24 108.340 3.000
TM6 O43 C14 C24 109.470 3.000
TM6 C14 O43 C43 111.800 3.000
TM6 O43 C43 H43 109.470 3.000
TM6 O43 C43 C33 109.470 3.000
TM6 O43 C43 C53 109.470 3.000
TM6 H43 C43 C33 108.340 3.000
TM6 H43 C43 C53 108.340 3.000
TM6 C33 C43 C53 111.000 3.000
TM6 C43 C33 H33 108.340 3.000
TM6 C43 C33 O33 109.470 3.000
TM6 C43 C33 C23 111.000 3.000
TM6 H33 C33 O33 109.470 3.000
TM6 H33 C33 C23 108.340 3.000
TM6 O33 C33 C23 109.470 3.000
TM6 C33 O33 HO33 109.470 3.000
TM6 C33 C23 H23 108.340 3.000
TM6 C33 C23 O23 109.470 3.000
TM6 C33 C23 C13 111.000 3.000
TM6 H23 C23 O23 109.470 3.000
TM6 H23 C23 C13 108.340 3.000
TM6 O23 C23 C13 109.470 3.000
TM6 C23 O23 HO23 109.470 3.000
TM6 C43 C53 H53 108.340 3.000
TM6 C43 C53 C63 111.000 3.000
TM6 C43 C53 O53 109.470 3.000
TM6 H53 C53 C63 108.340 3.000
TM6 H53 C53 O53 109.470 3.000
TM6 C63 C53 O53 109.470 3.000
TM6 C53 C63 H631 109.470 3.000
TM6 C53 C63 H632 109.470 3.000
TM6 C53 C63 O63 109.470 3.000
TM6 H631 C63 H632 107.900 3.000
TM6 H631 C63 O63 109.470 3.000
TM6 H632 C63 O63 109.470 3.000
TM6 C63 O63 HO63 109.470 3.000
TM6 C53 O53 C13 111.800 3.000
TM6 O53 C13 H13 109.470 3.000
TM6 O53 C13 S13 109.500 3.000
TM6 O53 C13 C23 109.470 3.000
TM6 H13 C13 S13 109.500 3.000
TM6 H13 C13 C23 108.340 3.000
TM6 S13 C13 C23 109.500 3.000
TM6 C13 S13 C42 100.030 3.000
TM6 S13 C42 H42 109.500 3.000
TM6 S13 C42 C32 109.500 3.000
TM6 S13 C42 C52 109.500 3.000
TM6 H42 C42 C32 108.340 3.000
TM6 H42 C42 C52 108.340 3.000
TM6 C32 C42 C52 111.000 3.000
TM6 C42 C32 H32 108.340 3.000
TM6 C42 C32 O32 109.470 3.000
TM6 C42 C32 C22 111.000 3.000
TM6 H32 C32 O32 109.470 3.000
TM6 H32 C32 C22 108.340 3.000
TM6 O32 C32 C22 109.470 3.000
TM6 C32 O32 HO32 109.470 3.000
TM6 C32 C22 H22 108.340 3.000
TM6 C32 C22 O22 109.470 3.000
TM6 C32 C22 C12 111.000 3.000
TM6 H22 C22 O22 109.470 3.000
TM6 H22 C22 C12 108.340 3.000
TM6 O22 C22 C12 109.470 3.000
TM6 C22 O22 HO22 109.470 3.000
TM6 C42 C52 H52 108.340 3.000
TM6 C42 C52 C62 111.000 3.000
TM6 C42 C52 O52 109.470 3.000
TM6 H52 C52 C62 108.340 3.000
TM6 H52 C52 O52 109.470 3.000
TM6 C62 C52 O52 109.470 3.000
TM6 C52 C62 H621 109.470 3.000
TM6 C52 C62 H622 109.470 3.000
TM6 C52 C62 O62 109.470 3.000
TM6 H621 C62 H622 107.900 3.000
TM6 H621 C62 O62 109.470 3.000
TM6 H622 C62 O62 109.470 3.000
TM6 C62 O62 HO62 109.470 3.000
TM6 C52 O52 C12 111.800 3.000
TM6 O52 C12 H12 109.470 3.000
TM6 O52 C12 O41 109.470 3.000
TM6 O52 C12 C22 109.470 3.000
TM6 H12 C12 O41 109.470 3.000
TM6 H12 C12 C22 108.340 3.000
TM6 O41 C12 C22 109.470 3.000
TM6 C12 O41 HO41 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
TM6 var_1 HO67 O67 C67 C57 -179.952 20.000 1
TM6 var_2 O67 C67 C57 O57 -177.837 20.000 3
TM6 var_3 C67 C57 C47 C37 -60.000 20.000 3
TM6 var_4 C57 C47 O47 HO47 179.734 20.000 1
TM6 var_5 C57 C47 C37 C27 -60.000 20.000 3
TM6 var_6 C47 C37 O37 HO37 -179.192 20.000 1
TM6 var_7 C47 C37 C27 O27 -60.000 20.000 3
TM6 var_8 C37 C27 O27 HO27 179.548 20.000 1
TM6 var_9 C67 C57 O57 C17 60.000 20.000 1
TM6 var_10 C57 O57 C17 S17 180.000 20.000 1
TM6 var_11 O57 C17 C27 C37 -60.000 20.000 3
TM6 var_12 O57 C17 S17 C46 62.857 20.000 1
TM6 var_13 C17 S17 C46 C56 -165.246 20.000 1
TM6 var_14 S17 C46 C36 C26 180.000 20.000 3
TM6 var_15 C46 C36 O36 HO36 -179.313 20.000 1
TM6 var_16 C46 C36 C26 O26 180.000 20.000 3
TM6 var_17 C36 C26 O26 HO26 179.700 20.000 1
TM6 var_18 S17 C46 C56 O56 180.000 20.000 3
TM6 var_19 C46 C56 C66 O66 -179.983 20.000 3
TM6 var_20 C56 C66 O66 HO66 -179.970 20.000 1
TM6 var_21 C46 C56 O56 C16 60.000 20.000 1
TM6 var_22 C56 O56 C16 O45 60.000 20.000 1
TM6 var_23 O56 C16 C26 C36 60.000 20.000 3
TM6 var_24 O56 C16 O45 C45 59.997 20.000 1
TM6 var_25 C16 O45 C45 C55 -150.240 20.000 1
TM6 var_26 O45 C45 C35 C25 60.000 20.000 3
TM6 var_27 C45 C35 O35 HO35 -179.169 20.000 1
TM6 var_28 C45 C35 C25 O25 -60.000 20.000 3
TM6 var_29 C35 C25 O25 HO25 179.637 20.000 1
TM6 var_30 O45 C45 C55 O55 -60.000 20.000 3
TM6 var_31 C45 C55 C65 O65 -57.764 20.000 3
TM6 var_32 C55 C65 O65 HO65 179.944 20.000 1
TM6 var_33 C45 C55 O55 C15 -60.000 20.000 1
TM6 var_34 C55 O55 C15 S15 180.000 20.000 1
TM6 var_35 O55 C15 C25 C35 -60.000 20.000 3
TM6 var_36 O55 C15 S15 C44 62.964 20.000 1
TM6 var_37 C15 S15 C44 C54 -165.247 20.000 1
TM6 var_38 S15 C44 C34 C24 180.000 20.000 3
TM6 var_39 C44 C34 O34 HO34 -179.326 20.000 1
TM6 var_40 C44 C34 C24 O24 180.000 20.000 3
TM6 var_41 C34 C24 O24 HO24 179.641 20.000 1
TM6 var_42 S15 C44 C54 O54 180.000 20.000 3
TM6 var_43 C44 C54 C64 O64 -179.970 20.000 3
TM6 var_44 C54 C64 O64 HO64 -179.909 20.000 1
TM6 var_45 C44 C54 O54 C14 60.000 20.000 1
TM6 var_46 C54 O54 C14 O43 60.000 20.000 1
TM6 var_47 O54 C14 C24 C34 60.000 20.000 3
TM6 var_48 O54 C14 O43 C43 59.988 20.000 1
TM6 var_49 C14 O43 C43 C53 -150.186 20.000 1
TM6 var_50 O43 C43 C33 C23 60.000 20.000 3
TM6 var_51 C43 C33 O33 HO33 -179.120 20.000 1
TM6 var_52 C43 C33 C23 O23 -60.000 20.000 3
TM6 var_53 C33 C23 O23 HO23 179.591 20.000 1
TM6 var_54 O43 C43 C53 O53 -60.000 20.000 3
TM6 var_55 C43 C53 C63 O63 -57.617 20.000 3
TM6 var_56 C53 C63 O63 HO63 -179.978 20.000 1
TM6 var_57 C43 C53 O53 C13 -60.000 20.000 1
TM6 var_58 C53 O53 C13 S13 180.000 20.000 1
TM6 var_59 O53 C13 C23 C33 -60.000 20.000 3
TM6 var_60 O53 C13 S13 C42 62.526 20.000 1
TM6 var_61 C13 S13 C42 C52 -165.353 20.000 1
TM6 var_62 S13 C42 C32 C22 180.000 20.000 3
TM6 var_63 C42 C32 O32 HO32 -179.298 20.000 1
TM6 var_64 C42 C32 C22 O22 180.000 20.000 3
TM6 var_65 C32 C22 O22 HO22 179.625 20.000 1
TM6 var_66 S13 C42 C52 O52 180.000 20.000 3
TM6 var_67 C42 C52 C62 O62 -179.990 20.000 3
TM6 var_68 C52 C62 O62 HO62 179.961 20.000 1
TM6 var_69 C42 C52 O52 C12 60.000 20.000 1
TM6 var_70 C52 O52 C12 O41 60.000 20.000 1
TM6 var_71 O52 C12 C22 C32 60.000 20.000 3
TM6 var_72 O52 C12 O41 HO41 60.035 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
TM6 chir_01 C12 O41 C22 O52 positiv
TM6 chir_02 C22 C12 O22 C32 positiv
TM6 chir_03 C32 C22 O32 C42 negativ
TM6 chir_04 C42 C32 C52 S13 negativ
TM6 chir_05 C52 C42 O52 C62 positiv
TM6 chir_06 C13 S13 C23 O53 positiv
TM6 chir_07 C23 C13 O23 C33 positiv
TM6 chir_08 C33 C23 O33 C43 negativ
TM6 chir_09 C43 C33 O43 C53 positiv
TM6 chir_10 C53 C43 O53 C63 positiv
TM6 chir_11 C14 O43 C24 O54 positiv
TM6 chir_12 C24 C14 O24 C34 positiv
TM6 chir_13 C34 C24 O34 C44 negativ
TM6 chir_14 C44 C34 C54 S15 negativ
TM6 chir_15 C54 C44 O54 C64 positiv
TM6 chir_16 C15 S15 C25 O55 positiv
TM6 chir_17 C25 C15 O25 C35 positiv
TM6 chir_18 C35 C25 O35 C45 negativ
TM6 chir_19 C45 C35 O45 C55 positiv
TM6 chir_20 C55 C45 O55 C65 positiv
TM6 chir_21 C16 O45 C26 O56 positiv
TM6 chir_22 C26 C16 O26 C36 positiv
TM6 chir_23 C36 C26 O36 C46 negativ
TM6 chir_24 C46 C36 C56 S17 negativ
TM6 chir_25 C56 C46 O56 C66 positiv
TM6 chir_26 C17 S17 C27 O57 positiv
TM6 chir_27 C27 C17 O27 C37 positiv
TM6 chir_28 C37 C27 O37 C47 negativ
TM6 chir_29 C47 C37 O47 C57 positiv
TM6 chir_30 C57 C47 O57 C67 positiv
# ------------------------------------------------------
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