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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
MTT MTT 'MALTOTETRAOSE ' non-polymer 87 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTT
#
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
MTT O46 O OH1 0.000 0.000 0.000 0.000
MTT HO46 H H 0.000 -0.512 0.402 0.715
MTT C46 C CH2 0.000 -0.886 -0.666 -0.901
MTT H461 H H 0.000 -1.590 0.057 -1.318
MTT H462 H H 0.000 -1.436 -1.441 -0.364
MTT C45 C CH1 0.000 -0.076 -1.303 -2.034
MTT H451 H H 0.000 0.517 -0.528 -2.538
MTT O45 O O2 0.000 0.798 -2.292 -1.493
MTT C41 C CH1 0.000 1.656 -2.732 -2.543
MTT H411 H H 0.000 2.430 -3.393 -2.129
MTT O41 O OH1 0.000 2.275 -1.599 -3.156
MTT HO41 H H 0.000 2.789 -1.116 -2.495
MTT C42 C CH1 0.000 0.843 -3.495 -3.591
MTT H421 H H 0.000 0.345 -4.353 -3.117
MTT O42 O OH1 0.000 1.711 -3.958 -4.628
MTT HO42 H H 0.000 2.376 -4.551 -4.251
MTT C43 C CH1 0.000 -0.212 -2.555 -4.186
MTT H431 H H 0.000 0.285 -1.753 -4.751
MTT O43 O OH1 0.000 -1.075 -3.290 -5.056
MTT HO43 H H 0.000 -0.557 -3.672 -5.777
MTT C44 C CH1 0.000 -1.029 -1.948 -3.041
MTT H441 H H 0.000 -1.609 -2.738 -2.545
MTT O44 O O2 0.000 -1.918 -0.958 -3.561
MTT C31 C CH1 0.000 -3.092 -1.644 -3.997
MTT H311 H H 0.000 -2.802 -2.531 -4.577
MTT C32 C CH1 0.000 -3.929 -0.713 -4.877
MTT H321 H H 0.000 -4.845 -1.231 -5.194
MTT O32 O OH1 0.000 -3.173 -0.332 -6.028
MTT HO32 H H 0.000 -2.940 -1.122 -6.535
MTT C33 C CH1 0.000 -4.300 0.536 -4.070
MTT H331 H H 0.000 -3.391 1.111 -3.843
MTT O33 O OH1 0.000 -5.205 1.346 -4.824
MTT HO33 H H 0.000 -4.779 1.623 -5.647
MTT O35 O O2 0.000 -3.853 -2.048 -2.861
MTT C35 C CH1 0.000 -4.056 -0.897 -2.043
MTT H351 H H 0.000 -3.087 -0.420 -1.837
MTT C36 C CH2 0.000 -4.704 -1.319 -0.723
MTT H361 H H 0.000 -5.643 -1.838 -0.928
MTT H362 H H 0.000 -4.903 -0.433 -0.116
MTT O36 O OH1 0.000 -3.819 -2.193 -0.017
MTT HO36 H H 0.000 -4.228 -2.460 0.818
MTT C34 C CH1 0.000 -4.970 0.097 -2.763
MTT H341 H H 0.000 -5.932 -0.385 -2.988
MTT O34 O O2 0.000 -5.188 1.236 -1.930
MTT C21 C CH1 0.000 -6.429 1.815 -2.340
MTT H211 H H 0.000 -6.458 1.876 -3.437
MTT C22 C CH1 0.000 -6.554 3.220 -1.748
MTT H221 H H 0.000 -7.518 3.659 -2.041
MTT O22 O OH1 0.000 -5.488 4.041 -2.230
MTT HO22 H H 0.000 -5.537 4.099 -3.194
MTT C23 C CH1 0.000 -6.477 3.126 -0.219
MTT H231 H H 0.000 -5.475 2.787 0.080
MTT O23 O OH1 0.000 -6.742 4.406 0.357
MTT HO23 H H 0.000 -6.079 5.040 0.051
MTT O25 O O2 0.000 -7.505 1.000 -1.882
MTT C25 C CH1 0.000 -7.330 0.797 -0.482
MTT H251 H H 0.000 -6.315 0.419 -0.292
MTT C26 C CH2 0.000 -8.353 -0.226 0.016
MTT H261 H H 0.000 -9.358 0.101 -0.261
MTT H262 H H 0.000 -8.285 -0.309 1.103
MTT O26 O OH1 0.000 -8.084 -1.498 -0.578
MTT HO26 H H 0.000 -8.731 -2.143 -0.263
MTT C24 C CH1 0.000 -7.526 2.118 0.263
MTT H241 H H 0.000 -8.532 2.509 0.059
MTT O24 O O2 0.000 -7.373 1.904 1.667
MTT C11 C CH1 0.000 -8.044 2.980 2.326
MTT H111 H H 0.000 -7.771 3.930 1.845
MTT C12 C CH1 0.000 -7.624 3.015 3.797
MTT H121 H H 0.000 -8.156 3.827 4.312
MTT O12 O OH1 0.000 -6.214 3.235 3.887
MTT HO12 H H 0.000 -5.993 4.078 3.469
MTT C13 C CH1 0.000 -7.978 1.675 4.450
MTT H131 H H 0.000 -7.368 0.876 4.006
MTT O13 O OH1 0.000 -7.729 1.745 5.855
MTT HO13 H H 0.000 -6.794 1.939 6.007
MTT O15 O O2 0.000 -9.454 2.789 2.231
MTT C15 C CH1 0.000 -9.744 1.476 2.700
MTT H151 H H 0.000 -9.112 0.750 2.168
MTT C16 C CH2 0.000 -11.217 1.155 2.438
MTT H161 H H 0.000 -11.845 1.875 2.967
MTT H162 H H 0.000 -11.439 0.148 2.797
MTT O16 O OH1 0.000 -11.479 1.232 1.035
MTT HO16 H H 0.000 -12.410 1.030 0.871
MTT C14 C CH1 0.000 -9.463 1.389 4.202
MTT H141 H H 0.000 -10.075 2.130 4.734
MTT O14 O OH1 0.000 -9.782 0.078 4.673
MTT HO14 H H 0.000 -9.598 0.023 5.620
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
MTT O46 n/a C46 START
MTT HO46 O46 . .
MTT C46 O46 C45 .
MTT H461 C46 . .
MTT H462 C46 . .
MTT C45 C46 C44 .
MTT H451 C45 . .
MTT O45 C45 C41 .
MTT C41 O45 C42 .
MTT H411 C41 . .
MTT O41 C41 HO41 .
MTT HO41 O41 . .
MTT C42 C41 C43 .
MTT H421 C42 . .
MTT O42 C42 HO42 .
MTT HO42 O42 . .
MTT C43 C42 O43 .
MTT H431 C43 . .
MTT O43 C43 HO43 .
MTT HO43 O43 . .
MTT C44 C45 O44 .
MTT H441 C44 . .
MTT O44 C44 C31 .
MTT C31 O44 O35 .
MTT H311 C31 . .
MTT C32 C31 C33 .
MTT H321 C32 . .
MTT O32 C32 HO32 .
MTT HO32 O32 . .
MTT C33 C32 O33 .
MTT H331 C33 . .
MTT O33 C33 HO33 .
MTT HO33 O33 . .
MTT O35 C31 C35 .
MTT C35 O35 C34 .
MTT H351 C35 . .
MTT C36 C35 O36 .
MTT H361 C36 . .
MTT H362 C36 . .
MTT O36 C36 HO36 .
MTT HO36 O36 . .
MTT C34 C35 O34 .
MTT H341 C34 . .
MTT O34 C34 C21 .
MTT C21 O34 O25 .
MTT H211 C21 . .
MTT C22 C21 C23 .
MTT H221 C22 . .
MTT O22 C22 HO22 .
MTT HO22 O22 . .
MTT C23 C22 O23 .
MTT H231 C23 . .
MTT O23 C23 HO23 .
MTT HO23 O23 . .
MTT O25 C21 C25 .
MTT C25 O25 C24 .
MTT H251 C25 . .
MTT C26 C25 O26 .
MTT H261 C26 . .
MTT H262 C26 . .
MTT O26 C26 HO26 .
MTT HO26 O26 . .
MTT C24 C25 O24 .
MTT H241 C24 . .
MTT O24 C24 C11 .
MTT C11 O24 O15 .
MTT H111 C11 . .
MTT C12 C11 C13 .
MTT H121 C12 . .
MTT O12 C12 HO12 .
MTT HO12 O12 . .
MTT C13 C12 O13 .
MTT H131 C13 . .
MTT O13 C13 HO13 .
MTT HO13 O13 . .
MTT O15 C11 C15 .
MTT C15 O15 C14 .
MTT H151 C15 . .
MTT C16 C15 O16 .
MTT H161 C16 . .
MTT H162 C16 . .
MTT O16 C16 HO16 .
MTT HO16 O16 . .
MTT C14 C15 O14 .
MTT H141 C14 . .
MTT O14 C14 HO14 .
MTT HO14 O14 . END
MTT C14 C13 . ADD
MTT C24 C23 . ADD
MTT C34 C33 . ADD
MTT C44 C43 . 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
MTT O14 C14 single 1.432 0.020
MTT HO14 O14 single 0.967 0.020
MTT C14 C13 single 1.524 0.020
MTT C14 C15 single 1.524 0.020
MTT H141 C14 single 1.099 0.020
MTT O13 C13 single 1.432 0.020
MTT C13 C12 single 1.524 0.020
MTT H131 C13 single 1.099 0.020
MTT HO13 O13 single 0.967 0.020
MTT O12 C12 single 1.432 0.020
MTT C12 C11 single 1.524 0.020
MTT H121 C12 single 1.099 0.020
MTT HO12 O12 single 0.967 0.020
MTT O15 C11 single 1.426 0.020
MTT C11 O24 single 1.426 0.020
MTT H111 C11 single 1.099 0.020
MTT C15 O15 single 1.426 0.020
MTT C16 C15 single 1.524 0.020
MTT H151 C15 single 1.099 0.020
MTT O16 C16 single 1.432 0.020
MTT H161 C16 single 1.092 0.020
MTT H162 C16 single 1.092 0.020
MTT HO16 O16 single 0.967 0.020
MTT O24 C24 single 1.426 0.020
MTT C24 C23 single 1.524 0.020
MTT C24 C25 single 1.524 0.020
MTT H241 C24 single 1.099 0.020
MTT O23 C23 single 1.432 0.020
MTT C23 C22 single 1.524 0.020
MTT H231 C23 single 1.099 0.020
MTT HO23 O23 single 0.967 0.020
MTT O22 C22 single 1.432 0.020
MTT C22 C21 single 1.524 0.020
MTT H221 C22 single 1.099 0.020
MTT HO22 O22 single 0.967 0.020
MTT O25 C21 single 1.426 0.020
MTT C21 O34 single 1.426 0.020
MTT H211 C21 single 1.099 0.020
MTT C25 O25 single 1.426 0.020
MTT C26 C25 single 1.524 0.020
MTT H251 C25 single 1.099 0.020
MTT O26 C26 single 1.432 0.020
MTT H261 C26 single 1.092 0.020
MTT H262 C26 single 1.092 0.020
MTT HO26 O26 single 0.967 0.020
MTT O34 C34 single 1.426 0.020
MTT C34 C33 single 1.524 0.020
MTT C34 C35 single 1.524 0.020
MTT H341 C34 single 1.099 0.020
MTT O33 C33 single 1.432 0.020
MTT C33 C32 single 1.524 0.020
MTT H331 C33 single 1.099 0.020
MTT HO33 O33 single 0.967 0.020
MTT O32 C32 single 1.432 0.020
MTT C32 C31 single 1.524 0.020
MTT H321 C32 single 1.099 0.020
MTT HO32 O32 single 0.967 0.020
MTT O35 C31 single 1.426 0.020
MTT C31 O44 single 1.426 0.020
MTT H311 C31 single 1.099 0.020
MTT C35 O35 single 1.426 0.020
MTT C36 C35 single 1.524 0.020
MTT H351 C35 single 1.099 0.020
MTT O36 C36 single 1.432 0.020
MTT H361 C36 single 1.092 0.020
MTT H362 C36 single 1.092 0.020
MTT HO36 O36 single 0.967 0.020
MTT O44 C44 single 1.426 0.020
MTT C44 C43 single 1.524 0.020
MTT C44 C45 single 1.524 0.020
MTT H441 C44 single 1.099 0.020
MTT O43 C43 single 1.432 0.020
MTT C43 C42 single 1.524 0.020
MTT H431 C43 single 1.099 0.020
MTT HO43 O43 single 0.967 0.020
MTT O42 C42 single 1.432 0.020
MTT C42 C41 single 1.524 0.020
MTT H421 C42 single 1.099 0.020
MTT HO42 O42 single 0.967 0.020
MTT O41 C41 single 1.432 0.020
MTT C41 O45 single 1.426 0.020
MTT H411 C41 single 1.099 0.020
MTT HO41 O41 single 0.967 0.020
MTT O45 C45 single 1.426 0.020
MTT C45 C46 single 1.524 0.020
MTT H451 C45 single 1.099 0.020
MTT C46 O46 single 1.432 0.020
MTT H461 C46 single 1.092 0.020
MTT H462 C46 single 1.092 0.020
MTT HO46 O46 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
MTT HO46 O46 C46 109.470 3.000
MTT O46 C46 H461 109.470 3.000
MTT O46 C46 H462 109.470 3.000
MTT O46 C46 C45 109.470 3.000
MTT H461 C46 H462 107.900 3.000
MTT H461 C46 C45 109.470 3.000
MTT H462 C46 C45 109.470 3.000
MTT C46 C45 H451 108.340 3.000
MTT C46 C45 O45 109.470 3.000
MTT C46 C45 C44 111.000 3.000
MTT H451 C45 O45 109.470 3.000
MTT H451 C45 C44 108.340 3.000
MTT O45 C45 C44 109.470 3.000
MTT C45 O45 C41 111.800 3.000
MTT O45 C41 H411 109.470 3.000
MTT O45 C41 O41 109.470 3.000
MTT O45 C41 C42 109.470 3.000
MTT H411 C41 O41 109.470 3.000
MTT H411 C41 C42 108.340 3.000
MTT O41 C41 C42 109.470 3.000
MTT C41 O41 HO41 109.470 3.000
MTT C41 C42 H421 108.340 3.000
MTT C41 C42 O42 109.470 3.000
MTT C41 C42 C43 111.000 3.000
MTT H421 C42 O42 109.470 3.000
MTT H421 C42 C43 108.340 3.000
MTT O42 C42 C43 109.470 3.000
MTT C42 O42 HO42 109.470 3.000
MTT C42 C43 H431 108.340 3.000
MTT C42 C43 O43 109.470 3.000
MTT C42 C43 C44 111.000 3.000
MTT H431 C43 O43 109.470 3.000
MTT H431 C43 C44 108.340 3.000
MTT O43 C43 C44 109.470 3.000
MTT C43 O43 HO43 109.470 3.000
MTT C45 C44 H441 108.340 3.000
MTT C45 C44 O44 109.470 3.000
MTT C45 C44 C43 111.000 3.000
MTT H441 C44 O44 109.470 3.000
MTT H441 C44 C43 108.340 3.000
MTT O44 C44 C43 109.470 3.000
MTT C44 O44 C31 111.800 3.000
MTT O44 C31 H311 109.470 3.000
MTT O44 C31 C32 109.470 3.000
MTT O44 C31 O35 109.470 3.000
MTT H311 C31 C32 108.340 3.000
MTT H311 C31 O35 109.470 3.000
MTT C32 C31 O35 109.470 3.000
MTT C31 C32 H321 108.340 3.000
MTT C31 C32 O32 109.470 3.000
MTT C31 C32 C33 111.000 3.000
MTT H321 C32 O32 109.470 3.000
MTT H321 C32 C33 108.340 3.000
MTT O32 C32 C33 109.470 3.000
MTT C32 O32 HO32 109.470 3.000
MTT C32 C33 H331 108.340 3.000
MTT C32 C33 O33 109.470 3.000
MTT C32 C33 C34 111.000 3.000
MTT H331 C33 O33 109.470 3.000
MTT H331 C33 C34 108.340 3.000
MTT O33 C33 C34 109.470 3.000
MTT C33 O33 HO33 109.470 3.000
MTT C31 O35 C35 111.800 3.000
MTT O35 C35 H351 109.470 3.000
MTT O35 C35 C36 109.470 3.000
MTT O35 C35 C34 109.470 3.000
MTT H351 C35 C36 108.340 3.000
MTT H351 C35 C34 108.340 3.000
MTT C36 C35 C34 111.000 3.000
MTT C35 C36 H361 109.470 3.000
MTT C35 C36 H362 109.470 3.000
MTT C35 C36 O36 109.470 3.000
MTT H361 C36 H362 107.900 3.000
MTT H361 C36 O36 109.470 3.000
MTT H362 C36 O36 109.470 3.000
MTT C36 O36 HO36 109.470 3.000
MTT C35 C34 H341 108.340 3.000
MTT C35 C34 O34 109.470 3.000
MTT C35 C34 C33 111.000 3.000
MTT H341 C34 O34 109.470 3.000
MTT H341 C34 C33 108.340 3.000
MTT O34 C34 C33 109.470 3.000
MTT C34 O34 C21 111.800 3.000
MTT O34 C21 H211 109.470 3.000
MTT O34 C21 C22 109.470 3.000
MTT O34 C21 O25 109.470 3.000
MTT H211 C21 C22 108.340 3.000
MTT H211 C21 O25 109.470 3.000
MTT C22 C21 O25 109.470 3.000
MTT C21 C22 H221 108.340 3.000
MTT C21 C22 O22 109.470 3.000
MTT C21 C22 C23 111.000 3.000
MTT H221 C22 O22 109.470 3.000
MTT H221 C22 C23 108.340 3.000
MTT O22 C22 C23 109.470 3.000
MTT C22 O22 HO22 109.470 3.000
MTT C22 C23 H231 108.340 3.000
MTT C22 C23 O23 109.470 3.000
MTT C22 C23 C24 111.000 3.000
MTT H231 C23 O23 109.470 3.000
MTT H231 C23 C24 108.340 3.000
MTT O23 C23 C24 109.470 3.000
MTT C23 O23 HO23 109.470 3.000
MTT C21 O25 C25 111.800 3.000
MTT O25 C25 H251 109.470 3.000
MTT O25 C25 C26 109.470 3.000
MTT O25 C25 C24 109.470 3.000
MTT H251 C25 C26 108.340 3.000
MTT H251 C25 C24 108.340 3.000
MTT C26 C25 C24 111.000 3.000
MTT C25 C26 H261 109.470 3.000
MTT C25 C26 H262 109.470 3.000
MTT C25 C26 O26 109.470 3.000
MTT H261 C26 H262 107.900 3.000
MTT H261 C26 O26 109.470 3.000
MTT H262 C26 O26 109.470 3.000
MTT C26 O26 HO26 109.470 3.000
MTT C25 C24 H241 108.340 3.000
MTT C25 C24 O24 109.470 3.000
MTT C25 C24 C23 111.000 3.000
MTT H241 C24 O24 109.470 3.000
MTT H241 C24 C23 108.340 3.000
MTT O24 C24 C23 109.470 3.000
MTT C24 O24 C11 111.800 3.000
MTT O24 C11 H111 109.470 3.000
MTT O24 C11 C12 109.470 3.000
MTT O24 C11 O15 109.470 3.000
MTT H111 C11 C12 108.340 3.000
MTT H111 C11 O15 109.470 3.000
MTT C12 C11 O15 109.470 3.000
MTT C11 C12 H121 108.340 3.000
MTT C11 C12 O12 109.470 3.000
MTT C11 C12 C13 111.000 3.000
MTT H121 C12 O12 109.470 3.000
MTT H121 C12 C13 108.340 3.000
MTT O12 C12 C13 109.470 3.000
MTT C12 O12 HO12 109.470 3.000
MTT C12 C13 H131 108.340 3.000
MTT C12 C13 O13 109.470 3.000
MTT C12 C13 C14 111.000 3.000
MTT H131 C13 O13 109.470 3.000
MTT H131 C13 C14 108.340 3.000
MTT O13 C13 C14 109.470 3.000
MTT C13 O13 HO13 109.470 3.000
MTT C11 O15 C15 111.800 3.000
MTT O15 C15 H151 109.470 3.000
MTT O15 C15 C16 109.470 3.000
MTT O15 C15 C14 109.470 3.000
MTT H151 C15 C16 108.340 3.000
MTT H151 C15 C14 108.340 3.000
MTT C16 C15 C14 111.000 3.000
MTT C15 C16 H161 109.470 3.000
MTT C15 C16 H162 109.470 3.000
MTT C15 C16 O16 109.470 3.000
MTT H161 C16 H162 107.900 3.000
MTT H161 C16 O16 109.470 3.000
MTT H162 C16 O16 109.470 3.000
MTT C16 O16 HO16 109.470 3.000
MTT C15 C14 H141 108.340 3.000
MTT C15 C14 O14 109.470 3.000
MTT C15 C14 C13 111.000 3.000
MTT H141 C14 O14 109.470 3.000
MTT H141 C14 C13 108.340 3.000
MTT O14 C14 C13 109.470 3.000
MTT C14 O14 HO14 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
MTT var_1 HO46 O46 C46 C45 -179.969 20.000 1
MTT var_2 O46 C46 C45 C44 -176.812 20.000 3
MTT var_3 C46 C45 O45 C41 180.000 20.000 1
MTT var_4 C45 O45 C41 C42 -60.000 20.000 1
MTT var_5 O45 C41 O41 HO41 59.699 20.000 1
MTT var_6 O45 C41 C42 C43 60.000 20.000 3
MTT var_7 C41 C42 O42 HO42 60.402 20.000 1
MTT var_8 C41 C42 C43 O43 180.000 20.000 3
MTT var_9 C42 C43 O43 HO43 -60.762 20.000 1
MTT var_10 C46 C45 C44 O44 60.000 20.000 3
MTT var_11 C45 C44 C43 C42 60.000 20.000 3
MTT var_12 C45 C44 O44 C31 -155.239 20.000 1
MTT var_13 C44 O44 C31 O35 73.927 20.000 1
MTT var_14 O44 C31 C32 C33 -60.000 20.000 3
MTT var_15 C31 C32 O32 HO32 60.467 20.000 1
MTT var_16 C31 C32 C33 O33 180.000 20.000 3
MTT var_17 C32 C33 O33 HO33 -60.727 20.000 1
MTT var_18 O44 C31 O35 C35 60.000 20.000 1
MTT var_19 C31 O35 C35 C34 60.000 20.000 1
MTT var_20 O35 C35 C36 O36 62.669 20.000 3
MTT var_21 C35 C36 O36 HO36 179.969 20.000 1
MTT var_22 O35 C35 C34 O34 180.000 20.000 3
MTT var_23 C35 C34 C33 C32 60.000 20.000 3
MTT var_24 C35 C34 O34 C21 -155.340 20.000 1
MTT var_25 C34 O34 C21 O25 74.061 20.000 1
MTT var_26 O34 C21 C22 C23 -60.000 20.000 3
MTT var_27 C21 C22 O22 HO22 60.427 20.000 1
MTT var_28 C21 C22 C23 O23 180.000 20.000 3
MTT var_29 C22 C23 O23 HO23 -60.772 20.000 1
MTT var_30 O34 C21 O25 C25 60.000 20.000 1
MTT var_31 C21 O25 C25 C24 60.000 20.000 1
MTT var_32 O25 C25 C26 O26 65.495 20.000 3
MTT var_33 C25 C26 O26 HO26 -179.999 20.000 1
MTT var_34 O25 C25 C24 O24 180.000 20.000 3
MTT var_35 C25 C24 C23 C22 60.000 20.000 3
MTT var_36 C25 C24 O24 C11 -158.331 20.000 1
MTT var_37 C24 O24 C11 O15 74.073 20.000 1
MTT var_38 O24 C11 C12 C13 -60.000 20.000 3
MTT var_39 C11 C12 O12 HO12 59.989 20.000 1
MTT var_40 C11 C12 C13 O13 180.000 20.000 3
MTT var_41 C12 C13 O13 HO13 -60.049 20.000 1
MTT var_42 O24 C11 O15 C15 60.000 20.000 1
MTT var_43 C11 O15 C15 C14 60.000 20.000 1
MTT var_44 O15 C15 C16 O16 59.888 20.000 3
MTT var_45 C15 C16 O16 HO16 -179.946 20.000 1
MTT var_46 O15 C15 C14 O14 180.000 20.000 3
MTT var_47 C15 C14 C13 C12 60.000 20.000 3
MTT var_48 C15 C14 O14 HO14 179.536 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
MTT chir_01 C14 O14 C13 C15 negativ
MTT chir_02 C13 C14 O13 C12 positiv
MTT chir_03 C12 C13 O12 C11 negativ
MTT chir_04 C11 C12 O15 O24 positiv
MTT chir_05 C15 C14 O15 C16 positiv
MTT chir_06 C24 O24 C23 C25 negativ
MTT chir_07 C23 C24 O23 C22 positiv
MTT chir_08 C22 C23 O22 C21 negativ
MTT chir_09 C21 C22 O25 O34 positiv
MTT chir_10 C25 C24 O25 C26 positiv
MTT chir_11 C34 O34 C33 C35 negativ
MTT chir_12 C33 C34 O33 C32 positiv
MTT chir_13 C32 C33 O32 C31 negativ
MTT chir_14 C31 C32 O35 O44 positiv
MTT chir_15 C35 C34 O35 C36 positiv
MTT chir_16 C44 O44 C43 C45 negativ
MTT chir_17 C43 C44 O43 C42 positiv
MTT chir_18 C42 C43 O42 C41 negativ
MTT chir_19 C41 C42 O41 O45 negativ
MTT chir_20 C45 C44 O45 C46 positiv
# ------------------------------------------------------
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