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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
NTO NTO 'TRISULFOAMINO HEPARIN PENTASACCHARID' non-polymer 142 91 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NTO
#
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
NTO O5J O OS 0.000 0.000 0.000 0.000
NTO S5H S ST 0.000 -0.969 0.331 -0.986
NTO O5I O OS 0.000 -0.684 0.715 -2.323
NTO O5K O OH1 0.000 -1.789 1.468 -0.394
NTO HO5K H H 0.000 -1.364 2.308 -0.260
NTO N5G N NH1 0.000 -1.963 -0.989 -1.099
NTO HN5G H H 0.000 -1.773 -1.813 -0.548
NTO C5F C CH1 0.000 -3.118 -0.960 -2.001
NTO H5F H H 0.000 -3.430 0.080 -2.166
NTO C5L C CH1 0.000 -2.738 -1.599 -3.338
NTO H5L H H 0.000 -1.894 -1.051 -3.778
NTO O5M O O2 0.000 -2.361 -2.962 -3.125
NTO C5N C CH3 0.000 -1.795 -3.430 -4.350
NTO H5N3 H H 0.000 -1.500 -4.441 -4.239
NTO H5N2 H H 0.000 -2.515 -3.356 -5.124
NTO H5N1 H H 0.000 -0.951 -2.841 -4.597
NTO O52 O O2 0.000 -3.851 -1.550 -4.230
NTO C51 C CH1 0.000 -4.858 -2.415 -3.710
NTO H51 H H 0.000 -4.426 -3.407 -3.521
NTO C53 C CH2 0.000 -5.994 -2.542 -4.727
NTO H531 H H 0.000 -6.378 -1.548 -4.968
NTO H532 H H 0.000 -6.797 -3.148 -4.302
NTO O54 O O2 0.000 -5.502 -3.165 -5.916
NTO S55 S ST 0.000 -6.643 -3.153 -6.923
NTO O58 O OS 0.000 -7.819 -3.441 -6.179
NTO O57 O OH1 0.000 -6.804 -1.719 -7.410
NTO HO57 H H 0.000 -7.481 -1.534 -8.052
NTO O56 O OS 0.000 -6.176 -3.891 -8.044
NTO C59 C CH1 0.000 -4.273 -1.751 -1.378
NTO H59 H H 0.000 -3.930 -2.761 -1.116
NTO O5A O OH1 0.000 -4.738 -1.082 -0.204
NTO HO5A H H 0.000 -4.020 -1.026 0.440
NTO C50 C CH1 0.000 -5.411 -1.843 -2.402
NTO H50 H H 0.000 -5.823 -0.841 -2.585
NTO O4G O O2 0.000 -6.438 -2.700 -1.902
NTO C4F C CH1 0.000 -7.667 -1.980 -2.017
NTO H4F H H 0.000 -7.717 -1.496 -3.002
NTO O42 O O2 0.000 -7.732 -0.986 -0.995
NTO C41 C CH1 0.000 -7.487 -1.633 0.253
NTO H41 H H 0.000 -6.554 -2.210 0.188
NTO C43 C C 0.000 -7.360 -0.595 1.337
NTO O45 O OC -0.500 -7.552 0.613 1.075
NTO O44 O OC -0.500 -7.063 -0.942 2.502
NTO C49 C CH1 0.000 -8.842 -2.951 -1.868
NTO H49 H H 0.000 -8.800 -3.703 -2.669
NTO O4A O O2 0.000 -10.073 -2.232 -1.953
NTO S4B S ST 0.000 -10.564 -2.367 -3.387
NTO O4D O OS 0.000 -11.736 -1.567 -3.470
NTO O4E O OS 0.000 -9.411 -2.225 -4.205
NTO O4C O OH1 0.000 -11.030 -3.804 -3.575
NTO HO4C H H 0.000 -11.370 -4.059 -4.425
NTO C46 C CH1 0.000 -8.746 -3.647 -0.507
NTO H46 H H 0.000 -9.645 -4.259 -0.342
NTO O47 O OH1 0.000 -7.587 -4.480 -0.471
NTO HO47 H H 0.000 -7.654 -5.154 -1.160
NTO C40 C CH1 0.000 -8.646 -2.575 0.585
NTO H40 H H 0.000 -8.462 -3.056 1.556
NTO O3M O O2 0.000 -9.866 -1.833 0.642
NTO C3L C CH1 0.000 -10.072 -1.485 2.012
NTO H3L H H 0.000 -9.331 -2.003 2.636
NTO O32 O O2 0.000 -9.923 -0.075 2.172
NTO C31 C CH1 0.000 -10.773 0.559 1.218
NTO H31 H H 0.000 -10.566 0.154 0.217
NTO C33 C CH2 0.000 -10.505 2.066 1.221
NTO H331 H H 0.000 -10.608 2.451 2.237
NTO H332 H H 0.000 -11.226 2.564 0.569
NTO O34 O O2 0.000 -9.180 2.315 0.748
NTO S35 S ST 0.000 -8.979 3.823 0.776
NTO O38 O OS 0.000 -10.223 4.386 0.383
NTO O37 O OH1 0.000 -8.783 4.230 2.230
NTO HO37 H H 0.000 -8.643 5.150 2.426
NTO O36 O OS 0.000 -7.731 4.059 0.138
NTO C3F C CH1 0.000 -11.481 -1.907 2.437
NTO H3F H H 0.000 -11.651 -1.619 3.484
NTO N3G N NH1 0.000 -11.621 -3.358 2.299
NTO HN3G H H 0.000 -11.865 -3.759 1.404
NTO S3H S ST 0.000 -11.380 -4.342 3.609
NTO O3J O OS 0.000 -11.644 -5.662 3.155
NTO O3K O OS 0.000 -10.165 -3.904 4.202
NTO O3I O OH1 0.000 -12.471 -4.026 4.621
NTO HO3I H H 0.000 -12.478 -4.508 5.441
NTO C39 C CH1 0.000 -12.505 -1.205 1.540
NTO H39 H H 0.000 -12.404 -1.572 0.509
NTO O3A O O2 0.000 -13.826 -1.470 2.016
NTO S3B S ST 0.000 -14.653 -1.891 0.810
NTO O3D O OS 0.000 -15.983 -2.040 1.286
NTO O3E O OS 0.000 -14.250 -1.035 -0.251
NTO O3C O OH1 0.000 -14.198 -3.287 0.410
NTO HO3C H H 0.000 -14.619 -3.702 -0.336
NTO C30 C CH1 0.000 -12.237 0.303 1.578
NTO H30 H H 0.000 -12.440 0.687 2.588
NTO O2D O O2 0.000 -13.085 0.965 0.635
NTO C2C C CH1 0.000 -13.766 1.999 1.347
NTO H2C H H 0.000 -13.036 2.599 1.908
NTO O22 O O2 0.000 -14.698 1.414 2.255
NTO C21 C CH1 0.000 -15.223 2.463 3.068
NTO H21 H H 0.000 -14.394 3.030 3.513
NTO C23 C C 0.000 -16.070 1.870 4.165
NTO O25 O OC -0.500 -16.470 0.688 4.075
NTO O24 O OC -0.500 -16.371 2.559 5.164
NTO C29 C CH1 0.000 -14.506 2.898 0.354
NTO H29 H H 0.000 -15.254 2.307 -0.192
NTO O2A O OH1 0.000 -13.572 3.459 -0.571
NTO HO2A H H 0.000 -13.132 2.748 -1.056
NTO C26 C CH1 0.000 -15.205 4.025 1.124
NTO H26 H H 0.000 -14.451 4.679 1.585
NTO O27 O OH1 0.000 -16.020 4.786 0.231
NTO HO27 H H 0.000 -15.465 5.178 -0.456
NTO C20 C CH1 0.000 -16.081 3.401 2.216
NTO H20 H H 0.000 -16.897 2.831 1.751
NTO O1L O O2 0.000 -16.627 4.432 3.041
NTO C1K C CH1 0.000 -17.799 4.912 2.380
NTO H1K H H 0.000 -17.557 5.156 1.337
NTO C1E C CH1 0.000 -18.305 6.168 3.092
NTO H1E H H 0.000 -19.220 6.526 2.599
NTO N1F N NH1 0.000 -17.279 7.211 3.034
NTO HN1F H H 0.000 -16.539 7.231 3.722
NTO S1G S ST 0.000 -17.329 8.358 1.840
NTO O1I O OS 0.000 -16.243 9.237 2.103
NTO O1J O OH1 0.000 -18.590 9.184 2.056
NTO HO1J H H 0.000 -18.773 9.894 1.450
NTO O1H O OS 0.000 -17.537 7.646 0.629
NTO C1B C CH1 0.000 -18.610 5.828 4.553
NTO H1B H H 0.000 -17.677 5.571 5.074
NTO O1C O OH1 0.000 -19.222 6.950 5.193
NTO HO1C H H 0.000 -19.423 6.725 6.112
NTO C12 C CH1 0.000 -19.565 4.630 4.589
NTO H12 H H 0.000 -20.535 4.920 4.162
NTO O10 O OH1 0.000 -19.746 4.201 5.940
NTO HO10 H H 0.000 -20.344 3.441 5.958
NTO O14 O O2 0.000 -18.807 3.902 2.410
NTO C13 C CH1 0.000 -18.964 3.489 3.765
NTO H13 H H 0.000 -17.983 3.216 4.180
NTO C15 C CH2 0.000 -19.896 2.277 3.823
NTO H151 H H 0.000 -20.845 2.525 3.344
NTO H152 H H 0.000 -20.075 2.005 4.865
NTO O16 O O2 0.000 -19.290 1.176 3.140
NTO S17 S ST 0.000 -20.264 0.011 3.234
NTO O19 O OS 0.000 -19.570 -1.114 2.711
NTO O1A O OS 0.000 -20.840 0.091 4.531
NTO O18 O OH1 0.000 -21.399 0.287 2.259
NTO HO18 H H 0.000 -22.100 -0.352 2.192
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
NTO O5J n/a S5H START
NTO S5H O5J N5G .
NTO O5I S5H . .
NTO O5K S5H HO5K .
NTO HO5K O5K . .
NTO N5G S5H C5F .
NTO HN5G N5G . .
NTO C5F N5G C59 .
NTO H5F C5F . .
NTO C5L C5F O52 .
NTO H5L C5L . .
NTO O5M C5L C5N .
NTO C5N O5M H5N1 .
NTO H5N3 C5N . .
NTO H5N2 C5N . .
NTO H5N1 C5N . .
NTO O52 C5L C51 .
NTO C51 O52 C53 .
NTO H51 C51 . .
NTO C53 C51 O54 .
NTO H531 C53 . .
NTO H532 C53 . .
NTO O54 C53 S55 .
NTO S55 O54 O56 .
NTO O58 S55 . .
NTO O57 S55 HO57 .
NTO HO57 O57 . .
NTO O56 S55 . .
NTO C59 C5F C50 .
NTO H59 C59 . .
NTO O5A C59 HO5A .
NTO HO5A O5A . .
NTO C50 C59 O4G .
NTO H50 C50 . .
NTO O4G C50 C4F .
NTO C4F O4G C49 .
NTO H4F C4F . .
NTO O42 C4F C41 .
NTO C41 O42 C43 .
NTO H41 C41 . .
NTO C43 C41 O44 .
NTO O45 C43 . .
NTO O44 C43 . .
NTO C49 C4F C46 .
NTO H49 C49 . .
NTO O4A C49 S4B .
NTO S4B O4A O4C .
NTO O4D S4B . .
NTO O4E S4B . .
NTO O4C S4B HO4C .
NTO HO4C O4C . .
NTO C46 C49 C40 .
NTO H46 C46 . .
NTO O47 C46 HO47 .
NTO HO47 O47 . .
NTO C40 C46 O3M .
NTO H40 C40 . .
NTO O3M C40 C3L .
NTO C3L O3M C3F .
NTO H3L C3L . .
NTO O32 C3L C31 .
NTO C31 O32 C33 .
NTO H31 C31 . .
NTO C33 C31 O34 .
NTO H331 C33 . .
NTO H332 C33 . .
NTO O34 C33 S35 .
NTO S35 O34 O36 .
NTO O38 S35 . .
NTO O37 S35 HO37 .
NTO HO37 O37 . .
NTO O36 S35 . .
NTO C3F C3L C39 .
NTO H3F C3F . .
NTO N3G C3F S3H .
NTO HN3G N3G . .
NTO S3H N3G O3I .
NTO O3J S3H . .
NTO O3K S3H . .
NTO O3I S3H HO3I .
NTO HO3I O3I . .
NTO C39 C3F C30 .
NTO H39 C39 . .
NTO O3A C39 S3B .
NTO S3B O3A O3C .
NTO O3D S3B . .
NTO O3E S3B . .
NTO O3C S3B HO3C .
NTO HO3C O3C . .
NTO C30 C39 O2D .
NTO H30 C30 . .
NTO O2D C30 C2C .
NTO C2C O2D C29 .
NTO H2C C2C . .
NTO O22 C2C C21 .
NTO C21 O22 C23 .
NTO H21 C21 . .
NTO C23 C21 O24 .
NTO O25 C23 . .
NTO O24 C23 . .
NTO C29 C2C C26 .
NTO H29 C29 . .
NTO O2A C29 HO2A .
NTO HO2A O2A . .
NTO C26 C29 C20 .
NTO H26 C26 . .
NTO O27 C26 HO27 .
NTO HO27 O27 . .
NTO C20 C26 O1L .
NTO H20 C20 . .
NTO O1L C20 C1K .
NTO C1K O1L O14 .
NTO H1K C1K . .
NTO C1E C1K C1B .
NTO H1E C1E . .
NTO N1F C1E S1G .
NTO HN1F N1F . .
NTO S1G N1F O1H .
NTO O1I S1G . .
NTO O1J S1G HO1J .
NTO HO1J O1J . .
NTO O1H S1G . .
NTO C1B C1E C12 .
NTO H1B C1B . .
NTO O1C C1B HO1C .
NTO HO1C O1C . .
NTO C12 C1B O10 .
NTO H12 C12 . .
NTO O10 C12 HO10 .
NTO HO10 O10 . .
NTO O14 C1K C13 .
NTO C13 O14 C15 .
NTO H13 C13 . .
NTO C15 C13 O16 .
NTO H151 C15 . .
NTO H152 C15 . .
NTO O16 C15 S17 .
NTO S17 O16 O18 .
NTO O19 S17 . .
NTO O1A S17 . .
NTO O18 S17 HO18 .
NTO HO18 O18 . END
NTO C12 C13 . ADD
NTO C20 C21 . ADD
NTO C30 C31 . ADD
NTO C40 C41 . ADD
NTO C50 C51 . 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
NTO O10 C12 single 1.432 0.020
NTO HO10 O10 single 0.967 0.020
NTO C12 C13 single 1.524 0.020
NTO C12 C1B single 1.524 0.020
NTO H12 C12 single 1.099 0.020
NTO C13 O14 single 1.426 0.020
NTO C15 C13 single 1.524 0.020
NTO H13 C13 single 1.099 0.020
NTO O14 C1K single 1.426 0.020
NTO O16 C15 single 1.426 0.020
NTO H151 C15 single 1.092 0.020
NTO H152 C15 single 1.092 0.020
NTO S17 O16 single 1.535 0.020
NTO O18 S17 single 1.635 0.020
NTO O19 S17 double 1.436 0.020
NTO O1A S17 double 1.436 0.020
NTO HO18 O18 single 0.967 0.020
NTO O1C C1B single 1.432 0.020
NTO C1B C1E single 1.524 0.020
NTO H1B C1B single 1.099 0.020
NTO HO1C O1C single 0.967 0.020
NTO C1E C1K single 1.524 0.020
NTO N1F C1E single 1.450 0.020
NTO H1E C1E single 1.099 0.020
NTO O1H S1G double 1.436 0.020
NTO O1I S1G double 1.436 0.020
NTO O1J S1G single 1.635 0.020
NTO S1G N1F single 1.600 0.020
NTO HO1J O1J single 0.967 0.020
NTO C1K O1L single 1.426 0.020
NTO H1K C1K single 1.099 0.020
NTO O1L C20 single 1.426 0.020
NTO C20 C21 single 1.524 0.020
NTO C20 C26 single 1.524 0.020
NTO H20 C20 single 1.099 0.020
NTO C21 O22 single 1.426 0.020
NTO C23 C21 single 1.500 0.020
NTO H21 C21 single 1.099 0.020
NTO O22 C2C single 1.426 0.020
NTO O24 C23 deloc 1.250 0.020
NTO O25 C23 deloc 1.250 0.020
NTO O27 C26 single 1.432 0.020
NTO C26 C29 single 1.524 0.020
NTO H26 C26 single 1.099 0.020
NTO HO27 O27 single 0.967 0.020
NTO O2A C29 single 1.432 0.020
NTO C29 C2C single 1.524 0.020
NTO H29 C29 single 1.099 0.020
NTO HO2A O2A single 0.967 0.020
NTO C2C O2D single 1.426 0.020
NTO H2C C2C single 1.099 0.020
NTO O2D C30 single 1.426 0.020
NTO C30 C31 single 1.524 0.020
NTO C30 C39 single 1.524 0.020
NTO H30 C30 single 1.099 0.020
NTO C31 O32 single 1.426 0.020
NTO C33 C31 single 1.524 0.020
NTO H31 C31 single 1.099 0.020
NTO O32 C3L single 1.426 0.020
NTO O34 C33 single 1.426 0.020
NTO H331 C33 single 1.092 0.020
NTO H332 C33 single 1.092 0.020
NTO S35 O34 single 1.535 0.020
NTO O36 S35 double 1.436 0.020
NTO O37 S35 single 1.635 0.020
NTO O38 S35 double 1.436 0.020
NTO HO37 O37 single 0.967 0.020
NTO O3A C39 single 1.426 0.020
NTO C39 C3F single 1.524 0.020
NTO H39 C39 single 1.099 0.020
NTO S3B O3A single 1.535 0.020
NTO O3C S3B single 1.635 0.020
NTO O3D S3B double 1.436 0.020
NTO O3E S3B double 1.436 0.020
NTO HO3C O3C single 0.967 0.020
NTO C3F C3L single 1.524 0.020
NTO N3G C3F single 1.450 0.020
NTO H3F C3F single 1.099 0.020
NTO O3I S3H single 1.635 0.020
NTO O3J S3H double 1.436 0.020
NTO O3K S3H double 1.436 0.020
NTO S3H N3G single 1.600 0.020
NTO HO3I O3I single 0.967 0.020
NTO C3L O3M single 1.426 0.020
NTO H3L C3L single 1.099 0.020
NTO O3M C40 single 1.426 0.020
NTO C40 C41 single 1.524 0.020
NTO C40 C46 single 1.524 0.020
NTO H40 C40 single 1.099 0.020
NTO C41 O42 single 1.426 0.020
NTO C43 C41 single 1.500 0.020
NTO H41 C41 single 1.099 0.020
NTO O42 C4F single 1.426 0.020
NTO O44 C43 deloc 1.250 0.020
NTO O45 C43 deloc 1.250 0.020
NTO O47 C46 single 1.432 0.020
NTO C46 C49 single 1.524 0.020
NTO H46 C46 single 1.099 0.020
NTO HO47 O47 single 0.967 0.020
NTO O4A C49 single 1.426 0.020
NTO C49 C4F single 1.524 0.020
NTO H49 C49 single 1.099 0.020
NTO S4B O4A single 1.535 0.020
NTO O4C S4B single 1.635 0.020
NTO O4D S4B double 1.436 0.020
NTO O4E S4B double 1.436 0.020
NTO HO4C O4C single 0.967 0.020
NTO C4F O4G single 1.426 0.020
NTO H4F C4F single 1.099 0.020
NTO O4G C50 single 1.426 0.020
NTO C50 C51 single 1.524 0.020
NTO C50 C59 single 1.524 0.020
NTO H50 C50 single 1.099 0.020
NTO C51 O52 single 1.426 0.020
NTO C53 C51 single 1.524 0.020
NTO H51 C51 single 1.099 0.020
NTO O52 C5L single 1.426 0.020
NTO O54 C53 single 1.426 0.020
NTO H531 C53 single 1.092 0.020
NTO H532 C53 single 1.092 0.020
NTO S55 O54 single 1.535 0.020
NTO O56 S55 double 1.436 0.020
NTO O57 S55 single 1.635 0.020
NTO O58 S55 double 1.436 0.020
NTO HO57 O57 single 0.967 0.020
NTO O5A C59 single 1.432 0.020
NTO C59 C5F single 1.524 0.020
NTO H59 C59 single 1.099 0.020
NTO HO5A O5A single 0.967 0.020
NTO C5L C5F single 1.524 0.020
NTO C5F N5G single 1.450 0.020
NTO H5F C5F single 1.099 0.020
NTO O5I S5H double 1.436 0.020
NTO S5H O5J double 1.436 0.020
NTO O5K S5H single 1.635 0.020
NTO N5G S5H single 1.600 0.020
NTO HO5K O5K single 0.967 0.020
NTO O5M C5L single 1.426 0.020
NTO H5L C5L single 1.099 0.020
NTO C5N O5M single 1.426 0.020
NTO H5N1 C5N single 1.059 0.020
NTO H5N2 C5N single 1.059 0.020
NTO H5N3 C5N single 1.059 0.020
NTO HN5G N5G single 1.010 0.020
NTO HN3G N3G single 1.010 0.020
NTO HN1F N1F single 1.010 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
NTO O5J S5H O5I 109.500 3.000
NTO O5J S5H O5K 109.500 3.000
NTO O5J S5H N5G 109.500 3.000
NTO O5I S5H O5K 109.500 3.000
NTO O5I S5H N5G 109.500 3.000
NTO O5K S5H N5G 109.500 3.000
NTO S5H O5K HO5K 120.000 3.000
NTO S5H N5G HN5G 120.000 3.000
NTO S5H N5G C5F 120.000 3.000
NTO HN5G N5G C5F 118.500 3.000
NTO N5G C5F H5F 108.550 3.000
NTO N5G C5F C5L 110.000 3.000
NTO N5G C5F C59 110.000 3.000
NTO H5F C5F C5L 108.340 3.000
NTO H5F C5F C59 108.340 3.000
NTO C5L C5F C59 111.000 3.000
NTO C5F C5L H5L 108.340 3.000
NTO C5F C5L O5M 109.470 3.000
NTO C5F C5L O52 109.470 3.000
NTO H5L C5L O5M 109.470 3.000
NTO H5L C5L O52 109.470 3.000
NTO O5M C5L O52 109.470 3.000
NTO C5L O5M C5N 111.800 3.000
NTO O5M C5N H5N3 109.470 3.000
NTO O5M C5N H5N2 109.470 3.000
NTO O5M C5N H5N1 109.470 3.000
NTO H5N3 C5N H5N2 109.470 3.000
NTO H5N3 C5N H5N1 109.470 3.000
NTO H5N2 C5N H5N1 109.470 3.000
NTO C5L O52 C51 111.800 3.000
NTO O52 C51 H51 109.470 3.000
NTO O52 C51 C53 109.470 3.000
NTO O52 C51 C50 109.470 3.000
NTO H51 C51 C53 108.340 3.000
NTO H51 C51 C50 108.340 3.000
NTO C53 C51 C50 111.000 3.000
NTO C51 C53 H531 109.470 3.000
NTO C51 C53 H532 109.470 3.000
NTO C51 C53 O54 109.470 3.000
NTO H531 C53 H532 107.900 3.000
NTO H531 C53 O54 109.470 3.000
NTO H532 C53 O54 109.470 3.000
NTO C53 O54 S55 120.000 3.000
NTO O54 S55 O57 109.500 3.000
NTO O54 S55 O58 109.500 3.000
NTO O54 S55 O56 109.500 3.000
NTO O57 S55 O58 109.500 3.000
NTO O57 S55 O56 109.500 3.000
NTO O58 S55 O56 109.500 3.000
NTO S55 O57 HO57 120.000 3.000
NTO C5F C59 H59 108.340 3.000
NTO C5F C59 O5A 109.470 3.000
NTO C5F C59 C50 111.000 3.000
NTO H59 C59 O5A 109.470 3.000
NTO H59 C59 C50 108.340 3.000
NTO O5A C59 C50 109.470 3.000
NTO C59 O5A HO5A 109.470 3.000
NTO C59 C50 H50 108.340 3.000
NTO C59 C50 O4G 109.470 3.000
NTO C59 C50 C51 111.000 3.000
NTO H50 C50 O4G 109.470 3.000
NTO H50 C50 C51 108.340 3.000
NTO O4G C50 C51 109.470 3.000
NTO C50 O4G C4F 111.800 3.000
NTO O4G C4F H4F 109.470 3.000
NTO O4G C4F O42 109.470 3.000
NTO O4G C4F C49 109.470 3.000
NTO H4F C4F O42 109.470 3.000
NTO H4F C4F C49 108.340 3.000
NTO O42 C4F C49 109.470 3.000
NTO C4F O42 C41 111.800 3.000
NTO O42 C41 H41 109.470 3.000
NTO O42 C41 C43 109.470 3.000
NTO O42 C41 C40 109.470 3.000
NTO H41 C41 C43 108.810 3.000
NTO H41 C41 C40 108.340 3.000
NTO C43 C41 C40 109.470 3.000
NTO C41 C43 O45 118.500 3.000
NTO C41 C43 O44 118.500 3.000
NTO O45 C43 O44 123.000 3.000
NTO C4F C49 H49 108.340 3.000
NTO C4F C49 O4A 109.470 3.000
NTO C4F C49 C46 111.000 3.000
NTO H49 C49 O4A 109.470 3.000
NTO H49 C49 C46 108.340 3.000
NTO O4A C49 C46 109.470 3.000
NTO C49 O4A S4B 120.000 3.000
NTO O4A S4B O4D 109.500 3.000
NTO O4A S4B O4E 109.500 3.000
NTO O4A S4B O4C 109.500 3.000
NTO O4D S4B O4E 109.500 3.000
NTO O4D S4B O4C 109.500 3.000
NTO O4E S4B O4C 109.500 3.000
NTO S4B O4C HO4C 120.000 3.000
NTO C49 C46 H46 108.340 3.000
NTO C49 C46 O47 109.470 3.000
NTO C49 C46 C40 111.000 3.000
NTO H46 C46 O47 109.470 3.000
NTO H46 C46 C40 108.340 3.000
NTO O47 C46 C40 109.470 3.000
NTO C46 O47 HO47 109.470 3.000
NTO C46 C40 H40 108.340 3.000
NTO C46 C40 O3M 109.470 3.000
NTO C46 C40 C41 111.000 3.000
NTO H40 C40 O3M 109.470 3.000
NTO H40 C40 C41 108.340 3.000
NTO O3M C40 C41 109.470 3.000
NTO C40 O3M C3L 111.800 3.000
NTO O3M C3L H3L 109.470 3.000
NTO O3M C3L O32 109.470 3.000
NTO O3M C3L C3F 109.470 3.000
NTO H3L C3L O32 109.470 3.000
NTO H3L C3L C3F 108.340 3.000
NTO O32 C3L C3F 109.470 3.000
NTO C3L O32 C31 111.800 3.000
NTO O32 C31 H31 109.470 3.000
NTO O32 C31 C33 109.470 3.000
NTO O32 C31 C30 109.470 3.000
NTO H31 C31 C33 108.340 3.000
NTO H31 C31 C30 108.340 3.000
NTO C33 C31 C30 111.000 3.000
NTO C31 C33 H331 109.470 3.000
NTO C31 C33 H332 109.470 3.000
NTO C31 C33 O34 109.470 3.000
NTO H331 C33 H332 107.900 3.000
NTO H331 C33 O34 109.470 3.000
NTO H332 C33 O34 109.470 3.000
NTO C33 O34 S35 120.000 3.000
NTO O34 S35 O37 109.500 3.000
NTO O34 S35 O38 109.500 3.000
NTO O34 S35 O36 109.500 3.000
NTO O37 S35 O38 109.500 3.000
NTO O37 S35 O36 109.500 3.000
NTO O38 S35 O36 109.500 3.000
NTO S35 O37 HO37 120.000 3.000
NTO C3L C3F H3F 108.340 3.000
NTO C3L C3F N3G 110.000 3.000
NTO C3L C3F C39 111.000 3.000
NTO H3F C3F N3G 108.550 3.000
NTO H3F C3F C39 108.340 3.000
NTO N3G C3F C39 110.000 3.000
NTO C3F N3G HN3G 118.500 3.000
NTO C3F N3G S3H 120.000 3.000
NTO HN3G N3G S3H 120.000 3.000
NTO N3G S3H O3J 109.500 3.000
NTO N3G S3H O3K 109.500 3.000
NTO N3G S3H O3I 109.500 3.000
NTO O3J S3H O3K 109.500 3.000
NTO O3J S3H O3I 109.500 3.000
NTO O3K S3H O3I 109.500 3.000
NTO S3H O3I HO3I 120.000 3.000
NTO C3F C39 H39 108.340 3.000
NTO C3F C39 O3A 109.470 3.000
NTO C3F C39 C30 111.000 3.000
NTO H39 C39 O3A 109.470 3.000
NTO H39 C39 C30 108.340 3.000
NTO O3A C39 C30 109.470 3.000
NTO C39 O3A S3B 120.000 3.000
NTO O3A S3B O3D 109.500 3.000
NTO O3A S3B O3E 109.500 3.000
NTO O3A S3B O3C 109.500 3.000
NTO O3D S3B O3E 109.500 3.000
NTO O3D S3B O3C 109.500 3.000
NTO O3E S3B O3C 109.500 3.000
NTO S3B O3C HO3C 120.000 3.000
NTO C39 C30 H30 108.340 3.000
NTO C39 C30 O2D 109.470 3.000
NTO C39 C30 C31 111.000 3.000
NTO H30 C30 O2D 109.470 3.000
NTO H30 C30 C31 108.340 3.000
NTO O2D C30 C31 109.470 3.000
NTO C30 O2D C2C 111.800 3.000
NTO O2D C2C H2C 109.470 3.000
NTO O2D C2C O22 109.470 3.000
NTO O2D C2C C29 109.470 3.000
NTO H2C C2C O22 109.470 3.000
NTO H2C C2C C29 108.340 3.000
NTO O22 C2C C29 109.470 3.000
NTO C2C O22 C21 111.800 3.000
NTO O22 C21 H21 109.470 3.000
NTO O22 C21 C23 109.470 3.000
NTO O22 C21 C20 109.470 3.000
NTO H21 C21 C23 108.810 3.000
NTO H21 C21 C20 108.340 3.000
NTO C23 C21 C20 109.470 3.000
NTO C21 C23 O25 118.500 3.000
NTO C21 C23 O24 118.500 3.000
NTO O25 C23 O24 123.000 3.000
NTO C2C C29 H29 108.340 3.000
NTO C2C C29 O2A 109.470 3.000
NTO C2C C29 C26 111.000 3.000
NTO H29 C29 O2A 109.470 3.000
NTO H29 C29 C26 108.340 3.000
NTO O2A C29 C26 109.470 3.000
NTO C29 O2A HO2A 109.470 3.000
NTO C29 C26 H26 108.340 3.000
NTO C29 C26 O27 109.470 3.000
NTO C29 C26 C20 111.000 3.000
NTO H26 C26 O27 109.470 3.000
NTO H26 C26 C20 108.340 3.000
NTO O27 C26 C20 109.470 3.000
NTO C26 O27 HO27 109.470 3.000
NTO C26 C20 H20 108.340 3.000
NTO C26 C20 O1L 109.470 3.000
NTO C26 C20 C21 111.000 3.000
NTO H20 C20 O1L 109.470 3.000
NTO H20 C20 C21 108.340 3.000
NTO O1L C20 C21 109.470 3.000
NTO C20 O1L C1K 111.800 3.000
NTO O1L C1K H1K 109.470 3.000
NTO O1L C1K C1E 109.470 3.000
NTO O1L C1K O14 109.470 3.000
NTO H1K C1K C1E 108.340 3.000
NTO H1K C1K O14 109.470 3.000
NTO C1E C1K O14 109.470 3.000
NTO C1K C1E H1E 108.340 3.000
NTO C1K C1E N1F 110.000 3.000
NTO C1K C1E C1B 111.000 3.000
NTO H1E C1E N1F 108.550 3.000
NTO H1E C1E C1B 108.340 3.000
NTO N1F C1E C1B 110.000 3.000
NTO C1E N1F HN1F 118.500 3.000
NTO C1E N1F S1G 120.000 3.000
NTO HN1F N1F S1G 120.000 3.000
NTO N1F S1G O1J 109.500 3.000
NTO N1F S1G O1I 109.500 3.000
NTO N1F S1G O1H 109.500 3.000
NTO O1J S1G O1I 109.500 3.000
NTO O1J S1G O1H 109.500 3.000
NTO O1I S1G O1H 109.500 3.000
NTO S1G O1J HO1J 120.000 3.000
NTO C1E C1B H1B 108.340 3.000
NTO C1E C1B O1C 109.470 3.000
NTO C1E C1B C12 111.000 3.000
NTO H1B C1B O1C 109.470 3.000
NTO H1B C1B C12 108.340 3.000
NTO O1C C1B C12 109.470 3.000
NTO C1B O1C HO1C 109.470 3.000
NTO C1B C12 H12 108.340 3.000
NTO C1B C12 O10 109.470 3.000
NTO C1B C12 C13 111.000 3.000
NTO H12 C12 O10 109.470 3.000
NTO H12 C12 C13 108.340 3.000
NTO O10 C12 C13 109.470 3.000
NTO C12 O10 HO10 109.470 3.000
NTO C1K O14 C13 111.800 3.000
NTO O14 C13 H13 109.470 3.000
NTO O14 C13 C15 109.470 3.000
NTO O14 C13 C12 109.470 3.000
NTO H13 C13 C15 108.340 3.000
NTO H13 C13 C12 108.340 3.000
NTO C15 C13 C12 111.000 3.000
NTO C13 C15 H151 109.470 3.000
NTO C13 C15 H152 109.470 3.000
NTO C13 C15 O16 109.470 3.000
NTO H151 C15 H152 107.900 3.000
NTO H151 C15 O16 109.470 3.000
NTO H152 C15 O16 109.470 3.000
NTO C15 O16 S17 120.000 3.000
NTO O16 S17 O19 109.500 3.000
NTO O16 S17 O1A 109.500 3.000
NTO O16 S17 O18 109.500 3.000
NTO O19 S17 O1A 109.500 3.000
NTO O19 S17 O18 109.500 3.000
NTO O1A S17 O18 109.500 3.000
NTO S17 O18 HO18 120.000 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
NTO var_1 O5J S5H O5K HO5K 67.467 20.000 1
NTO var_2 O5J S5H N5G C5F 177.576 20.000 1
NTO var_3 S5H N5G C5F C59 -145.003 20.000 3
NTO var_4 N5G C5F C5L O52 180.000 20.000 3
NTO var_5 C5F C5L O5M C5N -169.858 20.000 1
NTO var_6 C5L O5M C5N H5N1 60.012 20.000 1
NTO var_7 C5F C5L O52 C51 -60.000 20.000 1
NTO var_8 C5L O52 C51 C53 180.000 20.000 1
NTO var_9 O52 C51 C53 O54 63.832 20.000 3
NTO var_10 C51 C53 O54 S55 -175.282 20.000 1
NTO var_11 C53 O54 S55 O56 -174.450 20.000 1
NTO var_12 O54 S55 O57 HO57 179.968 20.000 1
NTO var_13 N5G C5F C59 C50 180.000 20.000 3
NTO var_14 C5F C59 O5A HO5A -60.889 20.000 1
NTO var_15 C5F C59 C50 O4G 180.000 20.000 3
NTO var_16 C59 C50 C51 O52 -60.000 20.000 3
NTO var_17 C59 C50 O4G C4F 128.756 20.000 1
NTO var_18 C50 O4G C4F C49 164.524 20.000 1
NTO var_19 O4G C4F O42 C41 -60.000 20.000 1
NTO var_20 C4F O42 C41 C43 180.000 20.000 1
NTO var_21 O42 C41 C43 O44 -175.708 20.000 3
NTO var_22 O4G C4F C49 C46 60.000 20.000 3
NTO var_23 C4F C49 O4A S4B 97.320 20.000 1
NTO var_24 C49 O4A S4B O4C 71.436 20.000 1
NTO var_25 O4A S4B O4C HO4C -179.980 20.000 1
NTO var_26 C4F C49 C46 C40 60.000 20.000 3
NTO var_27 C49 C46 O47 HO47 -60.739 20.000 1
NTO var_28 C49 C46 C40 O3M 60.000 20.000 3
NTO var_29 C46 C40 C41 O42 60.000 20.000 3
NTO var_30 C46 C40 O3M C3L 145.912 20.000 1
NTO var_31 C40 O3M C3L C3F -128.116 20.000 1
NTO var_32 O3M C3L O32 C31 60.000 20.000 1
NTO var_33 C3L O32 C31 C33 180.000 20.000 1
NTO var_34 O32 C31 C33 O34 65.840 20.000 3
NTO var_35 C31 C33 O34 S35 -179.981 20.000 1
NTO var_36 C33 O34 S35 O36 -172.411 20.000 1
NTO var_37 O34 S35 O37 HO37 -179.981 20.000 1
NTO var_38 O3M C3L C3F C39 -60.000 20.000 3
NTO var_39 C3L C3F N3G S3H 95.787 20.000 3
NTO var_40 C3F N3G S3H O3I 65.018 20.000 1
NTO var_41 N3G S3H O3I HO3I -179.968 20.000 1
NTO var_42 C3L C3F C39 C30 -60.000 20.000 3
NTO var_43 C3F C39 O3A S3B -132.042 20.000 1
NTO var_44 C39 O3A S3B O3C 72.114 20.000 1
NTO var_45 O3A S3B O3C HO3C -179.986 20.000 1
NTO var_46 C3F C39 C30 O2D 180.000 20.000 3
NTO var_47 C39 C30 C31 O32 -60.000 20.000 3
NTO var_48 C39 C30 O2D C2C 127.162 20.000 1
NTO var_49 C30 O2D C2C C29 170.338 20.000 1
NTO var_50 O2D C2C O22 C21 180.000 20.000 1
NTO var_51 C2C O22 C21 C23 180.000 20.000 1
NTO var_52 O22 C21 C23 O24 163.326 20.000 3
NTO var_53 O2D C2C C29 C26 180.000 20.000 3
NTO var_54 C2C C29 O2A HO2A 60.427 20.000 1
NTO var_55 C2C C29 C26 C20 -60.000 20.000 3
NTO var_56 C29 C26 O27 HO27 -60.743 20.000 1
NTO var_57 C29 C26 C20 O1L 180.000 20.000 3
NTO var_58 C26 C20 C21 O22 -60.000 20.000 3
NTO var_59 C26 C20 O1L C1K 84.004 20.000 1
NTO var_60 C20 O1L C1K O14 68.897 20.000 1
NTO var_61 O1L C1K C1E C1B -60.000 20.000 3
NTO var_62 C1K C1E N1F S1G 95.378 20.000 3
NTO var_63 C1E N1F S1G O1H -47.601 20.000 1
NTO var_64 N1F S1G O1J HO1J -179.974 20.000 1
NTO var_65 C1K C1E C1B C12 -60.000 20.000 3
NTO var_66 C1E C1B O1C HO1C 179.235 20.000 1
NTO var_67 C1E C1B C12 O10 180.000 20.000 3
NTO var_68 C1B C12 C13 O14 -60.000 20.000 3
NTO var_69 C1B C12 O10 HO10 -179.602 20.000 1
NTO var_70 O1L C1K O14 C13 60.000 20.000 1
NTO var_71 C1K O14 C13 C15 180.000 20.000 1
NTO var_72 O14 C13 C15 O16 64.117 20.000 3
NTO var_73 C13 C15 O16 S17 179.998 20.000 1
NTO var_74 C15 O16 S17 O18 75.046 20.000 1
NTO var_75 O16 S17 O18 HO18 179.922 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
NTO chir_01 C12 O10 C13 C1B positiv
NTO chir_02 C13 C12 O14 C15 positiv
NTO chir_03 S17 O16 O18 O19 negativ
NTO chir_04 C1B C12 O1C C1E positiv
NTO chir_05 C1E C1B C1K N1F positiv
NTO chir_06 S1G O1H O1I O1J negativ
NTO chir_07 C1K O14 C1E O1L negativ
NTO chir_08 C20 O1L C21 C26 positiv
NTO chir_09 C21 C20 O22 C23 positiv
NTO chir_10 C26 C20 O27 C29 positiv
NTO chir_11 C29 C26 O2A C2C negativ
NTO chir_12 C2C O22 C29 O2D positiv
NTO chir_13 C30 O2D C31 C39 positiv
NTO chir_14 C31 C30 O32 C33 positiv
NTO chir_15 S35 O34 O36 O37 positiv
NTO chir_16 C39 C30 O3A C3F positiv
NTO chir_17 S3B O3A O3C O3D negativ
NTO chir_18 C3F C39 C3L N3G positiv
NTO chir_19 S3H O3I O3J O3K positiv
NTO chir_20 C3L O32 C3F O3M negativ
NTO chir_21 C40 O3M C41 C46 positiv
NTO chir_22 C41 C40 O42 C43 negativ
NTO chir_23 C46 C40 O47 C49 positiv
NTO chir_24 C49 C46 O4A C4F negativ
NTO chir_25 S4B O4A O4C O4D negativ
NTO chir_26 C4F O42 C49 O4G positiv
NTO chir_27 C50 O4G C51 C59 positiv
NTO chir_28 C51 C50 O52 C53 positiv
NTO chir_29 S55 O54 O56 O57 positiv
NTO chir_30 C59 C50 O5A C5F positiv
NTO chir_31 C5F C59 C5L N5G positiv
NTO chir_32 S5H O5I O5J O5K negativ
NTO chir_33 C5L O52 C5F O5M negativ
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
NTO plan-1 C23 0.020
NTO plan-1 C21 0.020
NTO plan-1 O24 0.020
NTO plan-1 O25 0.020
NTO plan-2 C43 0.020
NTO plan-2 C41 0.020
NTO plan-2 O44 0.020
NTO plan-2 O45 0.020
NTO plan-3 N5G 0.020
NTO plan-3 C5F 0.020
NTO plan-3 S5H 0.020
NTO plan-3 HN5G 0.020
NTO plan-4 N3G 0.020
NTO plan-4 C3F 0.020
NTO plan-4 S3H 0.020
NTO plan-4 HN3G 0.020
NTO plan-5 N1F 0.020
NTO plan-5 C1E 0.020
NTO plan-5 S1G 0.020
NTO plan-5 HN1F 0.020
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