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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
IXS IXS '"N-[(1S)-1-benzyl-2-{[(1S)-2-(isobut' non-polymer 90 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IXS
#
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
IXS O3 O O 0.000 0.000 0.000 0.000
IXS C1 C C 0.000 0.178 0.185 -1.185
IXS N9 N NH1 0.000 1.261 0.867 -1.606
IXS HN9 H H 0.000 1.409 1.021 -2.593
IXS C10 C CH2 0.000 2.224 1.386 -0.630
IXS H101 H H 0.000 2.640 0.557 -0.054
IXS H102 H H 0.000 1.720 2.080 0.045
IXS C51 C CH1 0.000 3.351 2.115 -1.365
IXS H51 H H 0.000 3.800 1.441 -2.108
IXS C53 C CH3 0.000 4.418 2.549 -0.359
IXS H533 H H 0.000 5.199 3.054 -0.867
IXS H532 H H 0.000 3.986 3.198 0.358
IXS H531 H H 0.000 4.811 1.695 0.131
IXS C52 C CH3 0.000 2.785 3.349 -2.072
IXS H523 H H 0.000 2.045 3.050 -2.769
IXS H522 H H 0.000 2.353 3.999 -1.356
IXS H521 H H 0.000 3.565 3.854 -2.581
IXS C39 C CH1 0.000 -0.812 -0.349 -2.188
IXS H39 H H 0.000 -0.304 -1.049 -2.867
IXS C8 C CH3 0.000 -1.397 0.811 -2.995
IXS H83 H H 0.000 -2.093 0.436 -3.700
IXS H82 H H 0.000 -1.886 1.486 -2.342
IXS H81 H H 0.000 -0.618 1.316 -3.504
IXS N38 N NH1 0.000 -1.894 -1.049 -1.483
IXS HN38 H H 0.000 -2.168 -0.865 -0.529
IXS C37 C CH2 0.000 -2.524 -2.054 -2.351
IXS H371 H H 0.000 -1.777 -2.786 -2.662
IXS H372 H H 0.000 -2.940 -1.562 -3.233
IXS C36 C CH1 0.000 -3.644 -2.760 -1.583
IXS H36 H H 0.000 -3.213 -3.328 -0.747
IXS C56 C CH2 0.000 -4.382 -3.717 -2.522
IXS H561 H H 0.000 -3.665 -4.402 -2.979
IXS H562 H H 0.000 -4.884 -3.143 -3.304
IXS C58 C CR6 0.000 -5.402 -4.501 -1.739
IXS C61 C CR16 0.000 -6.689 -4.015 -1.599
IXS H61 H H 0.000 -6.964 -3.072 -2.056
IXS C62 C CR16 0.000 -7.624 -4.732 -0.876
IXS H62 H H 0.000 -8.631 -4.351 -0.765
IXS C63 C CR16 0.000 -7.272 -5.936 -0.294
IXS H63 H H 0.000 -8.005 -6.499 0.272
IXS C64 C CR16 0.000 -5.986 -6.422 -0.434
IXS H64 H H 0.000 -5.710 -7.364 0.023
IXS C65 C CR16 0.000 -5.051 -5.705 -1.157
IXS H65 H H 0.000 -4.043 -6.086 -1.268
IXS N35 N NH1 0.000 -4.584 -1.763 -1.063
IXS HN35 H H 0.000 -4.670 -0.865 -1.517
IXS C34 C C 0.000 -5.333 -2.045 0.022
IXS O4 O O 0.000 -5.229 -3.125 0.569
IXS C17 C CR6 0.000 -6.282 -1.040 0.546
IXS C18 C CR16 0.000 -7.058 -1.331 1.669
IXS H18 H H 0.000 -6.965 -2.294 2.156
IXS C19 C CR6 0.000 -7.948 -0.387 2.162
IXS N24 N N 0.000 -8.724 -0.682 3.287
IXS C29 C CH3 0.000 -9.031 -2.074 3.621
IXS H293 H H 0.000 -9.968 -2.124 4.112
IXS H292 H H 0.000 -9.069 -2.652 2.733
IXS H291 H H 0.000 -8.279 -2.461 4.260
IXS S1 S ST 0.000 -9.296 0.544 4.242
IXS O1 O OS 0.000 -9.463 -0.055 5.519
IXS C22 C CH3 0.000 -10.908 0.964 3.521
IXS H223 H H 0.000 -10.806 1.280 2.504
IXS H222 H H 0.000 -11.569 0.122 3.536
IXS H221 H H 0.000 -11.378 1.757 4.064
IXS O2 O OS 0.000 -8.370 1.604 4.044
IXS C16 C CR16 0.000 -6.402 0.199 -0.080
IXS H16 H H 0.000 -5.805 0.425 -0.954
IXS C15 C CR6 0.000 -7.294 1.146 0.421
IXS C20 C CR16 0.000 -8.066 0.849 1.544
IXS H20 H H 0.000 -8.760 1.584 1.933
IXS C14 C C 0.000 -7.419 2.464 -0.238
IXS O5 O O 0.000 -8.197 3.290 0.199
IXS N13 N NH1 0.000 -6.673 2.750 -1.323
IXS HN13 H H 0.000 -6.027 2.064 -1.687
IXS C12 C CH1 0.000 -6.798 4.055 -1.975
IXS H12 H H 0.000 -6.987 4.827 -1.216
IXS C50 C CH3 0.000 -7.962 4.021 -2.967
IXS H503 H H 0.000 -8.860 3.795 -2.451
IXS H502 H H 0.000 -8.054 4.965 -3.438
IXS H501 H H 0.000 -7.781 3.277 -3.700
IXS C5 C CR6 0.000 -5.522 4.375 -2.709
IXS C4 C CR16 0.000 -5.017 5.661 -2.689
IXS H4 H H 0.000 -5.539 6.439 -2.146
IXS C3 C CR16 0.000 -3.846 5.956 -3.363
IXS H3 H H 0.000 -3.451 6.964 -3.348
IXS C2 C CR6 0.000 -3.179 4.960 -4.056
IXS F1 F F 0.000 -2.033 5.247 -4.714
IXS C7 C CR16 0.000 -3.688 3.674 -4.080
IXS H7 H H 0.000 -3.170 2.896 -4.627
IXS C6 C CR16 0.000 -4.859 3.382 -3.407
IXS H6 H H 0.000 -5.258 2.376 -3.425
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
IXS O3 n/a C1 START
IXS C1 O3 C39 .
IXS N9 C1 C10 .
IXS HN9 N9 . .
IXS C10 N9 C51 .
IXS H101 C10 . .
IXS H102 C10 . .
IXS C51 C10 C52 .
IXS H51 C51 . .
IXS C53 C51 H531 .
IXS H533 C53 . .
IXS H532 C53 . .
IXS H531 C53 . .
IXS C52 C51 H521 .
IXS H523 C52 . .
IXS H522 C52 . .
IXS H521 C52 . .
IXS C39 C1 N38 .
IXS H39 C39 . .
IXS C8 C39 H81 .
IXS H83 C8 . .
IXS H82 C8 . .
IXS H81 C8 . .
IXS N38 C39 C37 .
IXS HN38 N38 . .
IXS C37 N38 C36 .
IXS H371 C37 . .
IXS H372 C37 . .
IXS C36 C37 N35 .
IXS H36 C36 . .
IXS C56 C36 C58 .
IXS H561 C56 . .
IXS H562 C56 . .
IXS C58 C56 C61 .
IXS C61 C58 C62 .
IXS H61 C61 . .
IXS C62 C61 C63 .
IXS H62 C62 . .
IXS C63 C62 C64 .
IXS H63 C63 . .
IXS C64 C63 C65 .
IXS H64 C64 . .
IXS C65 C64 H65 .
IXS H65 C65 . .
IXS N35 C36 C34 .
IXS HN35 N35 . .
IXS C34 N35 C17 .
IXS O4 C34 . .
IXS C17 C34 C16 .
IXS C18 C17 C19 .
IXS H18 C18 . .
IXS C19 C18 N24 .
IXS N24 C19 S1 .
IXS C29 N24 H291 .
IXS H293 C29 . .
IXS H292 C29 . .
IXS H291 C29 . .
IXS S1 N24 O2 .
IXS O1 S1 . .
IXS C22 S1 H221 .
IXS H223 C22 . .
IXS H222 C22 . .
IXS H221 C22 . .
IXS O2 S1 . .
IXS C16 C17 C15 .
IXS H16 C16 . .
IXS C15 C16 C14 .
IXS C20 C15 H20 .
IXS H20 C20 . .
IXS C14 C15 N13 .
IXS O5 C14 . .
IXS N13 C14 C12 .
IXS HN13 N13 . .
IXS C12 N13 C5 .
IXS H12 C12 . .
IXS C50 C12 H501 .
IXS H503 C50 . .
IXS H502 C50 . .
IXS H501 C50 . .
IXS C5 C12 C4 .
IXS C4 C5 C3 .
IXS H4 C4 . .
IXS C3 C4 C2 .
IXS H3 C3 . .
IXS C2 C3 C7 .
IXS F1 C2 . .
IXS C7 C2 C6 .
IXS H7 C7 . .
IXS C6 C7 H6 .
IXS H6 C6 . END
IXS C19 C20 . ADD
IXS C5 C6 . ADD
IXS C58 C65 . 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
IXS C29 N24 single 1.455 0.020
IXS C53 C51 single 1.524 0.020
IXS C65 C64 double 1.390 0.020
IXS C64 C63 single 1.390 0.020
IXS C22 S1 single 1.662 0.020
IXS O4 C34 double 1.220 0.020
IXS N24 C19 single 1.400 0.020
IXS S1 N24 single 1.520 0.020
IXS C1 O3 double 1.220 0.020
IXS C58 C65 single 1.390 0.020
IXS C63 C62 double 1.390 0.020
IXS C51 C10 single 1.524 0.020
IXS C10 N9 single 1.450 0.020
IXS C19 C18 double 1.390 0.020
IXS C19 C20 single 1.390 0.020
IXS C18 C17 single 1.390 0.020
IXS C52 C51 single 1.524 0.020
IXS O1 S1 double 1.436 0.020
IXS O2 S1 double 1.436 0.020
IXS C20 C15 double 1.390 0.020
IXS C17 C34 single 1.500 0.020
IXS C16 C17 double 1.390 0.020
IXS C34 N35 single 1.330 0.020
IXS O5 C14 double 1.220 0.020
IXS N9 C1 single 1.330 0.020
IXS C39 C1 single 1.500 0.020
IXS C15 C16 single 1.390 0.020
IXS C14 C15 single 1.500 0.020
IXS C61 C58 double 1.390 0.020
IXS C58 C56 single 1.511 0.020
IXS C62 C61 single 1.390 0.020
IXS N13 C14 single 1.330 0.020
IXS N35 C36 single 1.450 0.020
IXS C56 C36 single 1.524 0.020
IXS C36 C37 single 1.524 0.020
IXS C8 C39 single 1.524 0.020
IXS N38 C39 single 1.450 0.020
IXS C37 N38 single 1.450 0.020
IXS C12 N13 single 1.450 0.020
IXS C50 C12 single 1.524 0.020
IXS C5 C12 single 1.480 0.020
IXS C4 C5 double 1.390 0.020
IXS C5 C6 single 1.390 0.020
IXS C3 C4 single 1.390 0.020
IXS C6 C7 double 1.390 0.020
IXS C2 C3 double 1.390 0.020
IXS C7 C2 single 1.390 0.020
IXS F1 C2 single 1.345 0.020
IXS H221 C22 single 1.059 0.020
IXS H222 C22 single 1.059 0.020
IXS H223 C22 single 1.059 0.020
IXS H291 C29 single 1.059 0.020
IXS H292 C29 single 1.059 0.020
IXS H293 C29 single 1.059 0.020
IXS H20 C20 single 1.083 0.020
IXS HN13 N13 single 1.010 0.020
IXS H12 C12 single 1.099 0.020
IXS H501 C50 single 1.059 0.020
IXS H502 C50 single 1.059 0.020
IXS H503 C50 single 1.059 0.020
IXS H6 C6 single 1.083 0.020
IXS H7 C7 single 1.083 0.020
IXS H4 C4 single 1.083 0.020
IXS H3 C3 single 1.083 0.020
IXS H18 C18 single 1.083 0.020
IXS H16 C16 single 1.083 0.020
IXS HN35 N35 single 1.010 0.020
IXS H36 C36 single 1.099 0.020
IXS H561 C56 single 1.092 0.020
IXS H562 C56 single 1.092 0.020
IXS H65 C65 single 1.083 0.020
IXS H64 C64 single 1.083 0.020
IXS H63 C63 single 1.083 0.020
IXS H62 C62 single 1.083 0.020
IXS H61 C61 single 1.083 0.020
IXS H371 C37 single 1.092 0.020
IXS H372 C37 single 1.092 0.020
IXS HN38 N38 single 1.010 0.020
IXS H39 C39 single 1.099 0.020
IXS H81 C8 single 1.059 0.020
IXS H82 C8 single 1.059 0.020
IXS H83 C8 single 1.059 0.020
IXS HN9 N9 single 1.010 0.020
IXS H101 C10 single 1.092 0.020
IXS H102 C10 single 1.092 0.020
IXS H51 C51 single 1.099 0.020
IXS H521 C52 single 1.059 0.020
IXS H522 C52 single 1.059 0.020
IXS H523 C52 single 1.059 0.020
IXS H531 C53 single 1.059 0.020
IXS H532 C53 single 1.059 0.020
IXS H533 C53 single 1.059 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
IXS O3 C1 N9 123.000 3.000
IXS O3 C1 C39 120.500 3.000
IXS N9 C1 C39 116.500 3.000
IXS C1 N9 HN9 120.000 3.000
IXS C1 N9 C10 121.500 3.000
IXS HN9 N9 C10 118.500 3.000
IXS N9 C10 H101 109.470 3.000
IXS N9 C10 H102 109.470 3.000
IXS N9 C10 C51 110.000 3.000
IXS H101 C10 H102 107.900 3.000
IXS H101 C10 C51 109.470 3.000
IXS H102 C10 C51 109.470 3.000
IXS C10 C51 H51 108.340 3.000
IXS C10 C51 C53 111.000 3.000
IXS C10 C51 C52 111.000 3.000
IXS H51 C51 C53 108.340 3.000
IXS H51 C51 C52 108.340 3.000
IXS C53 C51 C52 111.000 3.000
IXS C51 C53 H533 109.470 3.000
IXS C51 C53 H532 109.470 3.000
IXS C51 C53 H531 109.470 3.000
IXS H533 C53 H532 109.470 3.000
IXS H533 C53 H531 109.470 3.000
IXS H532 C53 H531 109.470 3.000
IXS C51 C52 H523 109.470 3.000
IXS C51 C52 H522 109.470 3.000
IXS C51 C52 H521 109.470 3.000
IXS H523 C52 H522 109.470 3.000
IXS H523 C52 H521 109.470 3.000
IXS H522 C52 H521 109.470 3.000
IXS C1 C39 H39 108.810 3.000
IXS C1 C39 C8 109.470 3.000
IXS C1 C39 N38 111.600 3.000
IXS H39 C39 C8 108.340 3.000
IXS H39 C39 N38 108.550 3.000
IXS C8 C39 N38 110.000 3.000
IXS C39 C8 H83 109.470 3.000
IXS C39 C8 H82 109.470 3.000
IXS C39 C8 H81 109.470 3.000
IXS H83 C8 H82 109.470 3.000
IXS H83 C8 H81 109.470 3.000
IXS H82 C8 H81 109.470 3.000
IXS C39 N38 HN38 118.500 3.000
IXS C39 N38 C37 120.000 3.000
IXS HN38 N38 C37 118.500 3.000
IXS N38 C37 H371 109.470 3.000
IXS N38 C37 H372 109.470 3.000
IXS N38 C37 C36 110.000 3.000
IXS H371 C37 H372 107.900 3.000
IXS H371 C37 C36 109.470 3.000
IXS H372 C37 C36 109.470 3.000
IXS C37 C36 H36 108.340 3.000
IXS C37 C36 C56 109.470 3.000
IXS C37 C36 N35 110.000 3.000
IXS H36 C36 C56 108.340 3.000
IXS H36 C36 N35 108.550 3.000
IXS C56 C36 N35 110.000 3.000
IXS C36 C56 H561 109.470 3.000
IXS C36 C56 H562 109.470 3.000
IXS C36 C56 C58 109.470 3.000
IXS H561 C56 H562 107.900 3.000
IXS H561 C56 C58 109.470 3.000
IXS H562 C56 C58 109.470 3.000
IXS C56 C58 C61 120.000 3.000
IXS C56 C58 C65 120.000 3.000
IXS C61 C58 C65 120.000 3.000
IXS C58 C61 H61 120.000 3.000
IXS C58 C61 C62 120.000 3.000
IXS H61 C61 C62 120.000 3.000
IXS C61 C62 H62 120.000 3.000
IXS C61 C62 C63 120.000 3.000
IXS H62 C62 C63 120.000 3.000
IXS C62 C63 H63 120.000 3.000
IXS C62 C63 C64 120.000 3.000
IXS H63 C63 C64 120.000 3.000
IXS C63 C64 H64 120.000 3.000
IXS C63 C64 C65 120.000 3.000
IXS H64 C64 C65 120.000 3.000
IXS C64 C65 H65 120.000 3.000
IXS C64 C65 C58 120.000 3.000
IXS H65 C65 C58 120.000 3.000
IXS C36 N35 HN35 118.500 3.000
IXS C36 N35 C34 121.500 3.000
IXS HN35 N35 C34 120.000 3.000
IXS N35 C34 O4 123.000 3.000
IXS N35 C34 C17 120.000 3.000
IXS O4 C34 C17 120.500 3.000
IXS C34 C17 C18 120.000 3.000
IXS C34 C17 C16 120.000 3.000
IXS C18 C17 C16 120.000 3.000
IXS C17 C18 H18 120.000 3.000
IXS C17 C18 C19 120.000 3.000
IXS H18 C18 C19 120.000 3.000
IXS C18 C19 N24 120.000 3.000
IXS C18 C19 C20 120.000 3.000
IXS N24 C19 C20 120.000 3.000
IXS C19 N24 C29 120.000 3.000
IXS C19 N24 S1 120.000 3.000
IXS C29 N24 S1 120.000 3.000
IXS N24 C29 H293 109.470 3.000
IXS N24 C29 H292 109.470 3.000
IXS N24 C29 H291 109.470 3.000
IXS H293 C29 H292 109.470 3.000
IXS H293 C29 H291 109.470 3.000
IXS H292 C29 H291 109.470 3.000
IXS N24 S1 C22 109.500 3.000
IXS N24 S1 O1 109.500 3.000
IXS N24 S1 O2 109.500 3.000
IXS C22 S1 O1 109.500 3.000
IXS C22 S1 O2 109.500 3.000
IXS O1 S1 O2 109.500 3.000
IXS S1 C22 H223 109.500 3.000
IXS S1 C22 H222 109.500 3.000
IXS S1 C22 H221 109.500 3.000
IXS H223 C22 H222 109.470 3.000
IXS H223 C22 H221 109.470 3.000
IXS H222 C22 H221 109.470 3.000
IXS C17 C16 H16 120.000 3.000
IXS C17 C16 C15 120.000 3.000
IXS H16 C16 C15 120.000 3.000
IXS C16 C15 C20 120.000 3.000
IXS C16 C15 C14 120.000 3.000
IXS C20 C15 C14 120.000 3.000
IXS C15 C20 H20 120.000 3.000
IXS C15 C20 C19 120.000 3.000
IXS H20 C20 C19 120.000 3.000
IXS C15 C14 O5 120.500 3.000
IXS C15 C14 N13 120.000 3.000
IXS O5 C14 N13 123.000 3.000
IXS C14 N13 HN13 120.000 3.000
IXS C14 N13 C12 121.500 3.000
IXS HN13 N13 C12 118.500 3.000
IXS N13 C12 H12 108.550 3.000
IXS N13 C12 C50 110.000 3.000
IXS N13 C12 C5 109.470 3.000
IXS H12 C12 C50 108.340 3.000
IXS H12 C12 C5 109.470 3.000
IXS C50 C12 C5 109.470 3.000
IXS C12 C50 H503 109.470 3.000
IXS C12 C50 H502 109.470 3.000
IXS C12 C50 H501 109.470 3.000
IXS H503 C50 H502 109.470 3.000
IXS H503 C50 H501 109.470 3.000
IXS H502 C50 H501 109.470 3.000
IXS C12 C5 C4 120.000 3.000
IXS C12 C5 C6 120.000 3.000
IXS C4 C5 C6 120.000 3.000
IXS C5 C4 H4 120.000 3.000
IXS C5 C4 C3 120.000 3.000
IXS H4 C4 C3 120.000 3.000
IXS C4 C3 H3 120.000 3.000
IXS C4 C3 C2 120.000 3.000
IXS H3 C3 C2 120.000 3.000
IXS C3 C2 F1 120.000 3.000
IXS C3 C2 C7 120.000 3.000
IXS F1 C2 C7 120.000 3.000
IXS C2 C7 H7 120.000 3.000
IXS C2 C7 C6 120.000 3.000
IXS H7 C7 C6 120.000 3.000
IXS C7 C6 H6 120.000 3.000
IXS C7 C6 C5 120.000 3.000
IXS H6 C6 C5 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
IXS CONST_1 O3 C1 N9 C10 0.000 0.000 0
IXS var_1 C1 N9 C10 C51 -179.995 20.000 3
IXS var_2 N9 C10 C51 C52 65.000 20.000 3
IXS var_3 C10 C51 C53 H531 60.014 20.000 3
IXS var_4 C10 C51 C52 H521 179.995 20.000 3
IXS var_5 O3 C1 C39 N38 0.033 20.000 3
IXS var_6 C1 C39 C8 H81 60.026 20.000 3
IXS var_7 C1 C39 N38 C37 -154.991 20.000 3
IXS var_8 C39 N38 C37 C36 179.996 20.000 3
IXS var_9 N38 C37 C36 N35 54.964 20.000 3
IXS var_10 C37 C36 C56 C58 174.987 20.000 3
IXS var_11 C36 C56 C58 C61 90.007 20.000 2
IXS CONST_2 C56 C58 C65 C64 180.000 0.000 0
IXS CONST_3 C56 C58 C61 C62 180.000 0.000 0
IXS CONST_4 C58 C61 C62 C63 0.000 0.000 0
IXS CONST_5 C61 C62 C63 C64 0.000 0.000 0
IXS CONST_6 C62 C63 C64 C65 0.000 0.000 0
IXS CONST_7 C63 C64 C65 C58 0.000 0.000 0
IXS var_12 C37 C36 N35 C34 -155.001 20.000 3
IXS CONST_8 C36 N35 C34 C17 180.000 0.000 0
IXS var_13 N35 C34 C17 C16 -0.040 20.000 1
IXS CONST_9 C34 C17 C18 C19 180.000 0.000 0
IXS CONST_10 C17 C18 C19 N24 180.000 0.000 0
IXS CONST_11 C18 C19 C20 C15 0.000 0.000 0
IXS var_14 C18 C19 N24 S1 155.066 20.000 1
IXS var_15 C19 N24 C29 H291 90.043 20.000 1
IXS var_16 C19 N24 S1 O2 -26.096 20.000 1
IXS var_17 N24 S1 C22 H221 -179.951 20.000 1
IXS CONST_12 C34 C17 C16 C15 180.000 0.000 0
IXS CONST_13 C17 C16 C15 C14 180.000 0.000 0
IXS CONST_14 C16 C15 C20 C19 0.000 0.000 0
IXS var_18 C16 C15 C14 N13 0.050 20.000 1
IXS CONST_15 C15 C14 N13 C12 180.000 0.000 0
IXS var_19 C14 N13 C12 C5 154.953 20.000 3
IXS var_20 N13 C12 C50 H501 -60.060 20.000 3
IXS var_21 N13 C12 C5 C4 -140.007 20.000 1
IXS CONST_16 C12 C5 C6 C7 180.000 0.000 0
IXS CONST_17 C12 C5 C4 C3 180.000 0.000 0
IXS CONST_18 C5 C4 C3 C2 0.000 0.000 0
IXS CONST_19 C4 C3 C2 C7 0.000 0.000 0
IXS CONST_20 C3 C2 C7 C6 0.000 0.000 0
IXS CONST_21 C2 C7 C6 C5 0.000 0.000 0
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
IXS chir_01 S1 O2 O1 C22 negativ
IXS chir_02 C12 N13 C50 C5 positiv
IXS chir_03 C36 N35 C56 C37 negativ
IXS chir_04 C39 N38 C8 C1 negativ
IXS chir_05 C51 C10 C52 C53 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
IXS plan-1 N24 0.020
IXS plan-1 S1 0.020
IXS plan-1 C29 0.020
IXS plan-1 C19 0.020
IXS plan-2 C19 0.020
IXS plan-2 N24 0.020
IXS plan-2 C20 0.020
IXS plan-2 C18 0.020
IXS plan-2 C15 0.020
IXS plan-2 C17 0.020
IXS plan-2 C16 0.020
IXS plan-2 H20 0.020
IXS plan-2 C14 0.020
IXS plan-2 H18 0.020
IXS plan-2 C34 0.020
IXS plan-2 H16 0.020
IXS plan-3 C14 0.020
IXS plan-3 C15 0.020
IXS plan-3 O5 0.020
IXS plan-3 N13 0.020
IXS plan-3 HN13 0.020
IXS plan-4 N13 0.020
IXS plan-4 C14 0.020
IXS plan-4 C12 0.020
IXS plan-4 HN13 0.020
IXS plan-5 C5 0.020
IXS plan-5 C12 0.020
IXS plan-5 C6 0.020
IXS plan-5 C4 0.020
IXS plan-5 C7 0.020
IXS plan-5 C3 0.020
IXS plan-5 C2 0.020
IXS plan-5 H6 0.020
IXS plan-5 H7 0.020
IXS plan-5 H4 0.020
IXS plan-5 H3 0.020
IXS plan-5 F1 0.020
IXS plan-6 C34 0.020
IXS plan-6 C17 0.020
IXS plan-6 O4 0.020
IXS plan-6 N35 0.020
IXS plan-6 HN35 0.020
IXS plan-7 N35 0.020
IXS plan-7 C34 0.020
IXS plan-7 C36 0.020
IXS plan-7 HN35 0.020
IXS plan-8 C58 0.020
IXS plan-8 C56 0.020
IXS plan-8 C65 0.020
IXS plan-8 C61 0.020
IXS plan-8 C64 0.020
IXS plan-8 C63 0.020
IXS plan-8 C62 0.020
IXS plan-8 H65 0.020
IXS plan-8 H64 0.020
IXS plan-8 H63 0.020
IXS plan-8 H62 0.020
IXS plan-8 H61 0.020
IXS plan-9 N38 0.020
IXS plan-9 C37 0.020
IXS plan-9 C39 0.020
IXS plan-9 HN38 0.020
IXS plan-10 C1 0.020
IXS plan-10 C39 0.020
IXS plan-10 O3 0.020
IXS plan-10 N9 0.020
IXS plan-10 HN9 0.020
IXS plan-11 N9 0.020
IXS plan-11 C1 0.020
IXS plan-11 C10 0.020
IXS plan-11 HN9 0.020
# ------------------------------------------------------
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