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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
KAB KAB 'KABIRAMIDE C ' non-polymer 142 67 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KAB
#
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
KAB O12 O O 0.000 0.000 0.000 0.000
KAB C30 C C 0.000 1.048 0.578 -0.289
KAB C31 C CH1 0.000 2.304 0.431 0.573
KAB H31 H H 0.000 3.107 1.035 0.126
KAB C32 C CH1 0.000 2.013 0.974 1.990
KAB H32 H H 0.000 1.205 0.369 2.424
KAB C33 C CH1 0.000 3.214 0.937 2.968
KAB H33 H H 0.000 2.880 1.346 3.932
KAB C34 C C1 0.000 3.658 -0.492 3.198
KAB H34 H H 0.000 4.012 -1.055 2.351
KAB C35 C C1 0.000 3.635 -1.098 4.393
KAB H35 H H 0.000 3.275 -0.507 5.218
KAB N5 N N 0.000 4.012 -2.368 4.684
KAB C42 C CH2 0.000 4.497 -3.290 3.657
KAB H421 H H 0.000 3.713 -3.427 2.910
KAB H422 H H 0.000 4.724 -4.250 4.126
KAB O14 O OH1 0.000 5.667 -2.779 3.029
KAB HO3 H H 0.000 5.966 -3.402 2.354
KAB C43 C CH3 0.000 3.935 -2.905 6.041
KAB H433 H H 0.000 4.895 -3.228 6.350
KAB H432 H H 0.000 3.587 -2.153 6.701
KAB H431 H H 0.000 3.265 -3.726 6.059
KAB C41 C CH3 0.000 4.415 1.762 2.496
KAB H413 H H 0.000 4.197 2.201 1.557
KAB H412 H H 0.000 4.620 2.526 3.202
KAB H411 H H 0.000 5.263 1.134 2.402
KAB O13 O O2 0.000 1.535 2.320 1.864
KAB C44 C CH3 0.000 1.178 2.854 3.127
KAB H443 H H 0.000 0.247 3.351 3.047
KAB H442 H H 0.000 1.100 2.068 3.831
KAB H441 H H 0.000 1.920 3.540 3.441
KAB C40 C CH3 0.000 2.729 -1.035 0.546
KAB H403 H H 0.000 2.759 -1.376 -0.456
KAB H402 H H 0.000 3.690 -1.133 0.981
KAB H401 H H 0.000 2.033 -1.615 1.095
KAB C29 C CH2 0.000 1.176 1.463 -1.520
KAB H291 H H 0.000 1.976 1.059 -2.143
KAB H292 H H 0.000 1.449 2.466 -1.186
KAB C28 C CH2 0.000 -0.120 1.528 -2.329
KAB H281 H H 0.000 -0.911 1.856 -1.652
KAB H282 H H 0.000 -0.337 0.517 -2.679
KAB C27 C CH1 0.000 -0.044 2.489 -3.541
KAB H27 H H 0.000 0.746 2.125 -4.212
KAB C39 C CH3 0.000 0.332 3.907 -3.094
KAB H393 H H 0.000 0.440 4.531 -3.944
KAB H392 H H 0.000 -0.430 4.296 -2.468
KAB H391 H H 0.000 1.247 3.881 -2.560
KAB C26 C CH1 0.000 -1.387 2.447 -4.317
KAB H26 H H 0.000 -1.297 3.095 -5.200
KAB O11 O O2 0.000 -1.628 1.113 -4.761
KAB C45 C CH3 0.000 -0.563 0.638 -5.568
KAB H453 H H 0.000 0.334 0.641 -5.005
KAB H452 H H 0.000 -0.777 -0.349 -5.887
KAB H451 H H 0.000 -0.453 1.267 -6.412
KAB C25 C CH2 0.000 -2.571 2.939 -3.476
KAB H251 H H 0.000 -2.367 3.969 -3.175
KAB H252 H H 0.000 -2.640 2.309 -2.587
KAB C24 C CH1 0.000 -3.893 2.882 -4.249
KAB H24 H H 0.000 -4.683 3.292 -3.605
KAB O2 O O2 -0.500 -4.196 1.433 -4.495
KAB C1 C C 0.000 -4.727 0.722 -3.614
KAB O1 O O -0.500 -5.033 1.099 -2.461
KAB C2 C CH2 0.000 -4.902 -0.713 -4.067
KAB H21 H H 0.000 -5.731 -1.127 -3.488
KAB H22A H H 0.000 -3.981 -1.239 -3.810
KAB C3 C CH1 0.000 -5.188 -0.880 -5.561
KAB H3 H H 0.000 -5.822 -0.041 -5.881
KAB O3 O O2 0.000 -3.973 -0.819 -6.303
KAB C48 C CH1 0.000 -4.161 -0.282 -7.614
KAB H48 H H 0.000 -5.226 -0.039 -7.731
KAB O4 O OH1 0.000 -3.414 0.919 -7.794
KAB HO1 H H 0.000 -2.542 0.704 -8.151
KAB N1 N NH2 0.000 -3.810 -1.271 -8.627
KAB HN12 H H 0.000 -4.505 -1.587 -9.290
KAB HN11 H H 0.000 -2.870 -1.643 -8.669
KAB C4 C CH2 0.000 -5.921 -2.186 -5.907
KAB H41 H H 0.000 -5.889 -2.252 -6.996
KAB H42 H H 0.000 -6.952 -2.030 -5.583
KAB C5 C CH1 0.000 -5.378 -3.502 -5.292
KAB H5 H H 0.000 -5.394 -3.410 -4.197
KAB C36 C CH3 0.000 -3.936 -3.770 -5.737
KAB H363 H H 0.000 -3.308 -2.987 -5.396
KAB H362 H H 0.000 -3.603 -4.690 -5.330
KAB H361 H H 0.000 -3.894 -3.818 -6.795
KAB C6 C CH2 0.000 -6.322 -4.666 -5.705
KAB H62 H H 0.000 -5.982 -5.027 -6.678
KAB H61 H H 0.000 -7.326 -4.248 -5.805
KAB C23 C CH1 0.000 -3.841 3.730 -5.549
KAB H23 H H 0.000 -2.926 3.426 -6.076
KAB C38 C CH3 0.000 -3.673 5.223 -5.229
KAB H383 H H 0.000 -3.138 5.334 -4.320
KAB H382 H H 0.000 -3.137 5.697 -6.011
KAB H381 H H 0.000 -4.626 5.676 -5.132
KAB C22 C CH1 0.000 -5.007 3.536 -6.560
KAB H22 H H 0.000 -4.773 4.183 -7.417
KAB O10 O O2 0.000 -5.030 2.205 -7.072
KAB C46 C CH3 0.000 -5.903 2.094 -8.184
KAB H463 H H 0.000 -6.428 1.176 -8.128
KAB H462 H H 0.000 -6.592 2.897 -8.171
KAB H461 H H 0.000 -5.339 2.126 -9.079
KAB C21 C CH2 0.000 -6.427 3.929 -6.114
KAB H211 H H 0.000 -7.044 3.925 -7.015
KAB H212 H H 0.000 -6.356 4.947 -5.727
KAB C20 C C1 0.000 -7.050 3.039 -5.075
KAB H20 H H 0.000 -7.116 1.984 -5.283
KAB C19 C C1 0.000 -7.528 3.486 -3.905
KAB H19 H H 0.000 -7.497 4.541 -3.691
KAB C18 C CR5 0.000 -8.077 2.595 -2.941
KAB N4 N NRD5 0.000 -8.220 1.277 -3.049
KAB O9 O O2 0.000 -8.513 3.055 -1.707
KAB C17 C CR15 0.000 -8.922 1.951 -1.030
KAB H17 H H 0.000 -9.322 1.931 -0.024
KAB C16 C CR5 0.000 -8.737 0.868 -1.846
KAB C15 C CR5 0.000 -9.011 -0.454 -1.516
KAB O8 O O2 0.000 -9.435 -0.850 -0.268
KAB C14 C CR15 0.000 -9.565 -2.201 -0.362
KAB H14 H H 0.000 -9.878 -2.869 0.431
KAB N3 N NRD5 0.000 -8.877 -1.456 -2.369
KAB C13 C CR5 0.000 -9.229 -2.566 -1.640
KAB C12 C CR5 0.000 -9.238 -3.864 -2.140
KAB O7 O O2 0.000 -9.479 -4.974 -1.365
KAB C11 C CR15 0.000 -9.392 -6.021 -2.228
KAB H111 H H 0.000 -9.520 -7.066 -1.974
KAB N2 N NRD5 0.000 -9.018 -4.150 -3.410
KAB C10 C CR5 0.000 -9.114 -5.523 -3.479
KAB C9 C CH1 0.000 -8.922 -6.240 -4.770
KAB H9 H H 0.000 -9.069 -5.513 -5.581
KAB O6 O O2 0.000 -9.906 -7.269 -4.925
KAB C47 C CH3 0.000 -11.217 -6.731 -4.912
KAB H473 H H 0.000 -11.887 -7.451 -4.521
KAB H472 H H 0.000 -11.234 -5.864 -4.305
KAB H471 H H 0.000 -11.502 -6.479 -5.899
KAB C8 C CH1 0.000 -7.504 -6.846 -4.930
KAB H8 H H 0.000 -7.402 -7.624 -4.160
KAB C37 C CH3 0.000 -7.378 -7.551 -6.294
KAB H373 H H 0.000 -7.474 -6.839 -7.074
KAB H372 H H 0.000 -6.432 -8.023 -6.366
KAB H371 H H 0.000 -8.141 -8.281 -6.390
KAB C7 C CH1 0.000 -6.346 -5.833 -4.702
KAB H7 H H 0.000 -6.456 -5.412 -3.692
KAB O5 O OH1 0.000 -5.119 -6.557 -4.748
KAB HO2 H H 0.000 -5.011 -6.952 -5.624
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
KAB O12 n/a C30 START
KAB C30 O12 C29 .
KAB C31 C30 C40 .
KAB H31 C31 . .
KAB C32 C31 O13 .
KAB H32 C32 . .
KAB C33 C32 C41 .
KAB H33 C33 . .
KAB C34 C33 C35 .
KAB H34 C34 . .
KAB C35 C34 N5 .
KAB H35 C35 . .
KAB N5 C35 C43 .
KAB C42 N5 O14 .
KAB H421 C42 . .
KAB H422 C42 . .
KAB O14 C42 HO3 .
KAB HO3 O14 . .
KAB C43 N5 H431 .
KAB H433 C43 . .
KAB H432 C43 . .
KAB H431 C43 . .
KAB C41 C33 H411 .
KAB H413 C41 . .
KAB H412 C41 . .
KAB H411 C41 . .
KAB O13 C32 C44 .
KAB C44 O13 H441 .
KAB H443 C44 . .
KAB H442 C44 . .
KAB H441 C44 . .
KAB C40 C31 H401 .
KAB H403 C40 . .
KAB H402 C40 . .
KAB H401 C40 . .
KAB C29 C30 C28 .
KAB H291 C29 . .
KAB H292 C29 . .
KAB C28 C29 C27 .
KAB H281 C28 . .
KAB H282 C28 . .
KAB C27 C28 C26 .
KAB H27 C27 . .
KAB C39 C27 H391 .
KAB H393 C39 . .
KAB H392 C39 . .
KAB H391 C39 . .
KAB C26 C27 C25 .
KAB H26 C26 . .
KAB O11 C26 C45 .
KAB C45 O11 H451 .
KAB H453 C45 . .
KAB H452 C45 . .
KAB H451 C45 . .
KAB C25 C26 C24 .
KAB H251 C25 . .
KAB H252 C25 . .
KAB C24 C25 C23 .
KAB H24 C24 . .
KAB O2 C24 C1 .
KAB C1 O2 C2 .
KAB O1 C1 . .
KAB C2 C1 C3 .
KAB H21 C2 . .
KAB H22A C2 . .
KAB C3 C2 C4 .
KAB H3 C3 . .
KAB O3 C3 C48 .
KAB C48 O3 N1 .
KAB H48 C48 . .
KAB O4 C48 HO1 .
KAB HO1 O4 . .
KAB N1 C48 HN11 .
KAB HN12 N1 . .
KAB HN11 N1 . .
KAB C4 C3 C5 .
KAB H41 C4 . .
KAB H42 C4 . .
KAB C5 C4 C6 .
KAB H5 C5 . .
KAB C36 C5 H361 .
KAB H363 C36 . .
KAB H362 C36 . .
KAB H361 C36 . .
KAB C6 C5 H61 .
KAB H62 C6 . .
KAB H61 C6 . .
KAB C23 C24 C22 .
KAB H23 C23 . .
KAB C38 C23 H381 .
KAB H383 C38 . .
KAB H382 C38 . .
KAB H381 C38 . .
KAB C22 C23 C21 .
KAB H22 C22 . .
KAB O10 C22 C46 .
KAB C46 O10 H461 .
KAB H463 C46 . .
KAB H462 C46 . .
KAB H461 C46 . .
KAB C21 C22 C20 .
KAB H211 C21 . .
KAB H212 C21 . .
KAB C20 C21 C19 .
KAB H20 C20 . .
KAB C19 C20 C18 .
KAB H19 C19 . .
KAB C18 C19 O9 .
KAB N4 C18 . .
KAB O9 C18 C17 .
KAB C17 O9 C16 .
KAB H17 C17 . .
KAB C16 C17 C15 .
KAB C15 C16 N3 .
KAB O8 C15 C14 .
KAB C14 O8 H14 .
KAB H14 C14 . .
KAB N3 C15 C13 .
KAB C13 N3 C12 .
KAB C12 C13 N2 .
KAB O7 C12 C11 .
KAB C11 O7 H111 .
KAB H111 C11 . .
KAB N2 C12 C10 .
KAB C10 N2 C9 .
KAB C9 C10 C8 .
KAB H9 C9 . .
KAB O6 C9 C47 .
KAB C47 O6 H471 .
KAB H473 C47 . .
KAB H472 C47 . .
KAB H471 C47 . .
KAB C8 C9 C7 .
KAB H8 C8 . .
KAB C37 C8 H371 .
KAB H373 C37 . .
KAB H372 C37 . .
KAB H371 C37 . .
KAB C7 C8 O5 .
KAB H7 C7 . .
KAB O5 C7 HO2 .
KAB HO2 O5 . END
KAB C7 C6 . ADD
KAB C10 C11 . ADD
KAB C13 C14 . ADD
KAB C16 N4 . 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
KAB O5 C7 single 1.432 0.020
KAB C7 C6 single 1.524 0.020
KAB C7 C8 single 1.524 0.020
KAB H7 C7 single 1.099 0.020
KAB C6 C5 single 1.524 0.020
KAB H61 C6 single 1.092 0.020
KAB H62 C6 single 1.092 0.020
KAB C36 C5 single 1.524 0.020
KAB C5 C4 single 1.524 0.020
KAB H5 C5 single 1.099 0.020
KAB H361 C36 single 1.059 0.020
KAB H362 C36 single 1.059 0.020
KAB H363 C36 single 1.059 0.020
KAB C4 C3 single 1.524 0.020
KAB H41 C4 single 1.092 0.020
KAB H42 C4 single 1.092 0.020
KAB O3 C3 single 1.426 0.020
KAB C3 C2 single 1.524 0.020
KAB H3 C3 single 1.099 0.020
KAB C48 O3 single 1.426 0.020
KAB N1 C48 single 1.450 0.020
KAB O4 C48 single 1.432 0.020
KAB H48 C48 single 1.099 0.020
KAB HN11 N1 single 1.010 0.020
KAB HN12 N1 single 1.010 0.020
KAB C2 C1 single 1.510 0.020
KAB H21 C2 single 1.092 0.020
KAB H22A C2 single 1.092 0.020
KAB O1 C1 deloc 1.220 0.020
KAB C1 O2 deloc 1.454 0.020
KAB O2 C24 single 1.426 0.020
KAB C37 C8 single 1.524 0.020
KAB C8 C9 single 1.524 0.020
KAB H8 C8 single 1.099 0.020
KAB H371 C37 single 1.059 0.020
KAB H372 C37 single 1.059 0.020
KAB H373 C37 single 1.059 0.020
KAB O6 C9 single 1.426 0.020
KAB C9 C10 single 1.480 0.020
KAB H9 C9 single 1.099 0.020
KAB C47 O6 single 1.426 0.020
KAB H471 C47 single 1.059 0.020
KAB H472 C47 single 1.059 0.020
KAB H473 C47 single 1.059 0.020
KAB C10 C11 double 1.387 0.020
KAB C10 N2 single 1.350 0.020
KAB C11 O7 single 1.380 0.020
KAB H111 C11 single 1.083 0.020
KAB O7 C12 single 1.370 0.020
KAB N2 C12 double 1.350 0.020
KAB C12 C13 single 1.490 0.020
KAB C13 C14 double 1.387 0.020
KAB C13 N3 single 1.350 0.020
KAB C14 O8 single 1.380 0.020
KAB H14 C14 single 1.083 0.020
KAB O8 C15 single 1.370 0.020
KAB N3 C15 double 1.350 0.020
KAB C15 C16 single 1.490 0.020
KAB C16 N4 single 1.350 0.020
KAB C16 C17 double 1.387 0.020
KAB N4 C18 double 1.350 0.020
KAB C17 O9 single 1.380 0.020
KAB H17 C17 single 1.083 0.020
KAB O9 C18 single 1.370 0.020
KAB C18 C19 single 1.483 0.020
KAB C19 C20 double 1.330 0.020
KAB H19 C19 single 1.077 0.020
KAB C20 C21 single 1.510 0.020
KAB H20 C20 single 1.077 0.020
KAB C21 C22 single 1.524 0.020
KAB H211 C21 single 1.092 0.020
KAB H212 C21 single 1.092 0.020
KAB O10 C22 single 1.426 0.020
KAB C22 C23 single 1.524 0.020
KAB H22 C22 single 1.099 0.020
KAB C46 O10 single 1.426 0.020
KAB H461 C46 single 1.059 0.020
KAB H462 C46 single 1.059 0.020
KAB H463 C46 single 1.059 0.020
KAB C38 C23 single 1.524 0.020
KAB C23 C24 single 1.524 0.020
KAB H23 C23 single 1.099 0.020
KAB H381 C38 single 1.059 0.020
KAB H382 C38 single 1.059 0.020
KAB H383 C38 single 1.059 0.020
KAB C24 C25 single 1.524 0.020
KAB H24 C24 single 1.099 0.020
KAB C25 C26 single 1.524 0.020
KAB H251 C25 single 1.092 0.020
KAB H252 C25 single 1.092 0.020
KAB O11 C26 single 1.426 0.020
KAB C26 C27 single 1.524 0.020
KAB H26 C26 single 1.099 0.020
KAB C45 O11 single 1.426 0.020
KAB H451 C45 single 1.059 0.020
KAB H452 C45 single 1.059 0.020
KAB H453 C45 single 1.059 0.020
KAB C39 C27 single 1.524 0.020
KAB C27 C28 single 1.524 0.020
KAB H27 C27 single 1.099 0.020
KAB H391 C39 single 1.059 0.020
KAB H392 C39 single 1.059 0.020
KAB H393 C39 single 1.059 0.020
KAB C28 C29 single 1.524 0.020
KAB H281 C28 single 1.092 0.020
KAB H282 C28 single 1.092 0.020
KAB C29 C30 single 1.510 0.020
KAB H291 C29 single 1.092 0.020
KAB H292 C29 single 1.092 0.020
KAB C30 O12 double 1.220 0.020
KAB C31 C30 single 1.500 0.020
KAB C40 C31 single 1.524 0.020
KAB C32 C31 single 1.524 0.020
KAB H31 C31 single 1.099 0.020
KAB H401 C40 single 1.059 0.020
KAB H402 C40 single 1.059 0.020
KAB H403 C40 single 1.059 0.020
KAB O13 C32 single 1.426 0.020
KAB C33 C32 single 1.524 0.020
KAB H32 C32 single 1.099 0.020
KAB C44 O13 single 1.426 0.020
KAB H441 C44 single 1.059 0.020
KAB H442 C44 single 1.059 0.020
KAB H443 C44 single 1.059 0.020
KAB C41 C33 single 1.524 0.020
KAB C34 C33 single 1.510 0.020
KAB H33 C33 single 1.099 0.020
KAB H411 C41 single 1.059 0.020
KAB H412 C41 single 1.059 0.020
KAB H413 C41 single 1.059 0.020
KAB C35 C34 double 1.330 0.020
KAB H34 C34 single 1.077 0.020
KAB N5 C35 single 1.260 0.020
KAB H35 C35 single 1.077 0.020
KAB C43 N5 single 1.455 0.020
KAB C42 N5 single 1.455 0.020
KAB H431 C43 single 1.059 0.020
KAB H432 C43 single 1.059 0.020
KAB H433 C43 single 1.059 0.020
KAB O14 C42 single 1.432 0.020
KAB H421 C42 single 1.092 0.020
KAB H422 C42 single 1.092 0.020
KAB HO1 O4 single 0.967 0.020
KAB HO2 O5 single 0.967 0.020
KAB HO3 O14 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
KAB O12 C30 C31 120.500 3.000
KAB O12 C30 C29 120.500 3.000
KAB C31 C30 C29 120.000 3.000
KAB C30 C31 H31 108.810 3.000
KAB C30 C31 C32 109.470 3.000
KAB C30 C31 C40 109.470 3.000
KAB H31 C31 C32 108.340 3.000
KAB H31 C31 C40 108.340 3.000
KAB C32 C31 C40 111.000 3.000
KAB C31 C32 H32 108.340 3.000
KAB C31 C32 C33 111.000 3.000
KAB C31 C32 O13 109.470 3.000
KAB H32 C32 C33 108.340 3.000
KAB H32 C32 O13 109.470 3.000
KAB C33 C32 O13 109.470 3.000
KAB C32 C33 H33 108.340 3.000
KAB C32 C33 C34 109.470 3.000
KAB C32 C33 C41 111.000 3.000
KAB H33 C33 C34 108.810 3.000
KAB H33 C33 C41 108.340 3.000
KAB C34 C33 C41 109.470 3.000
KAB C33 C34 H34 120.000 3.000
KAB C33 C34 C35 120.000 3.000
KAB H34 C34 C35 120.000 3.000
KAB C34 C35 H35 120.000 3.000
KAB C34 C35 N5 120.000 3.000
KAB H35 C35 N5 120.000 3.000
KAB C35 N5 C42 120.000 3.000
KAB C35 N5 C43 120.000 3.000
KAB C42 N5 C43 120.000 3.000
KAB N5 C42 H421 109.470 3.000
KAB N5 C42 H422 109.470 3.000
KAB N5 C42 O14 109.500 3.000
KAB H421 C42 H422 107.900 3.000
KAB H421 C42 O14 109.470 3.000
KAB H422 C42 O14 109.470 3.000
KAB C42 O14 HO3 109.470 3.000
KAB N5 C43 H433 109.470 3.000
KAB N5 C43 H432 109.470 3.000
KAB N5 C43 H431 109.470 3.000
KAB H433 C43 H432 109.470 3.000
KAB H433 C43 H431 109.470 3.000
KAB H432 C43 H431 109.470 3.000
KAB C33 C41 H413 109.470 3.000
KAB C33 C41 H412 109.470 3.000
KAB C33 C41 H411 109.470 3.000
KAB H413 C41 H412 109.470 3.000
KAB H413 C41 H411 109.470 3.000
KAB H412 C41 H411 109.470 3.000
KAB C32 O13 C44 111.800 3.000
KAB O13 C44 H443 109.470 3.000
KAB O13 C44 H442 109.470 3.000
KAB O13 C44 H441 109.470 3.000
KAB H443 C44 H442 109.470 3.000
KAB H443 C44 H441 109.470 3.000
KAB H442 C44 H441 109.470 3.000
KAB C31 C40 H403 109.470 3.000
KAB C31 C40 H402 109.470 3.000
KAB C31 C40 H401 109.470 3.000
KAB H403 C40 H402 109.470 3.000
KAB H403 C40 H401 109.470 3.000
KAB H402 C40 H401 109.470 3.000
KAB C30 C29 H291 109.470 3.000
KAB C30 C29 H292 109.470 3.000
KAB C30 C29 C28 109.470 3.000
KAB H291 C29 H292 107.900 3.000
KAB H291 C29 C28 109.470 3.000
KAB H292 C29 C28 109.470 3.000
KAB C29 C28 H281 109.470 3.000
KAB C29 C28 H282 109.470 3.000
KAB C29 C28 C27 111.000 3.000
KAB H281 C28 H282 107.900 3.000
KAB H281 C28 C27 109.470 3.000
KAB H282 C28 C27 109.470 3.000
KAB C28 C27 H27 108.340 3.000
KAB C28 C27 C39 111.000 3.000
KAB C28 C27 C26 111.000 3.000
KAB H27 C27 C39 108.340 3.000
KAB H27 C27 C26 108.340 3.000
KAB C39 C27 C26 111.000 3.000
KAB C27 C39 H393 109.470 3.000
KAB C27 C39 H392 109.470 3.000
KAB C27 C39 H391 109.470 3.000
KAB H393 C39 H392 109.470 3.000
KAB H393 C39 H391 109.470 3.000
KAB H392 C39 H391 109.470 3.000
KAB C27 C26 H26 108.340 3.000
KAB C27 C26 O11 109.470 3.000
KAB C27 C26 C25 111.000 3.000
KAB H26 C26 O11 109.470 3.000
KAB H26 C26 C25 108.340 3.000
KAB O11 C26 C25 109.470 3.000
KAB C26 O11 C45 111.800 3.000
KAB O11 C45 H453 109.470 3.000
KAB O11 C45 H452 109.470 3.000
KAB O11 C45 H451 109.470 3.000
KAB H453 C45 H452 109.470 3.000
KAB H453 C45 H451 109.470 3.000
KAB H452 C45 H451 109.470 3.000
KAB C26 C25 H251 109.470 3.000
KAB C26 C25 H252 109.470 3.000
KAB C26 C25 C24 111.000 3.000
KAB H251 C25 H252 107.900 3.000
KAB H251 C25 C24 109.470 3.000
KAB H252 C25 C24 109.470 3.000
KAB C25 C24 H24 108.340 3.000
KAB C25 C24 O2 109.470 3.000
KAB C25 C24 C23 111.000 3.000
KAB H24 C24 O2 109.470 3.000
KAB H24 C24 C23 108.340 3.000
KAB O2 C24 C23 109.470 3.000
KAB C24 O2 C1 111.800 3.000
KAB O2 C1 O1 119.000 3.000
KAB O2 C1 C2 120.000 3.000
KAB O1 C1 C2 120.500 3.000
KAB C1 C2 H21 109.470 3.000
KAB C1 C2 H22A 109.470 3.000
KAB C1 C2 C3 109.470 3.000
KAB H21 C2 H22A 107.900 3.000
KAB H21 C2 C3 109.470 3.000
KAB H22A C2 C3 109.470 3.000
KAB C2 C3 H3 108.340 3.000
KAB C2 C3 O3 109.470 3.000
KAB C2 C3 C4 109.470 3.000
KAB H3 C3 O3 109.470 3.000
KAB H3 C3 C4 108.340 3.000
KAB O3 C3 C4 109.470 3.000
KAB C3 O3 C48 111.800 3.000
KAB O3 C48 H48 109.470 3.000
KAB O3 C48 O4 109.470 3.000
KAB O3 C48 N1 109.500 3.000
KAB H48 C48 O4 109.470 3.000
KAB H48 C48 N1 109.470 3.000
KAB O4 C48 N1 109.500 3.000
KAB C48 O4 HO1 109.470 3.000
KAB C48 N1 HN12 120.000 3.000
KAB C48 N1 HN11 120.000 3.000
KAB HN12 N1 HN11 120.000 3.000
KAB C3 C4 H41 109.470 3.000
KAB C3 C4 H42 109.470 3.000
KAB C3 C4 C5 111.000 3.000
KAB H41 C4 H42 107.900 3.000
KAB H41 C4 C5 109.470 3.000
KAB H42 C4 C5 109.470 3.000
KAB C4 C5 H5 108.340 3.000
KAB C4 C5 C36 111.000 3.000
KAB C4 C5 C6 109.470 3.000
KAB H5 C5 C36 108.340 3.000
KAB H5 C5 C6 108.340 3.000
KAB C36 C5 C6 111.000 3.000
KAB C5 C36 H363 109.470 3.000
KAB C5 C36 H362 109.470 3.000
KAB C5 C36 H361 109.470 3.000
KAB H363 C36 H362 109.470 3.000
KAB H363 C36 H361 109.470 3.000
KAB H362 C36 H361 109.470 3.000
KAB C5 C6 H62 109.470 3.000
KAB C5 C6 H61 109.470 3.000
KAB C5 C6 C7 111.000 3.000
KAB H62 C6 H61 107.900 3.000
KAB H62 C6 C7 109.470 3.000
KAB H61 C6 C7 109.470 3.000
KAB C24 C23 H23 108.340 3.000
KAB C24 C23 C38 111.000 3.000
KAB C24 C23 C22 111.000 3.000
KAB H23 C23 C38 108.340 3.000
KAB H23 C23 C22 108.340 3.000
KAB C38 C23 C22 111.000 3.000
KAB C23 C38 H383 109.470 3.000
KAB C23 C38 H382 109.470 3.000
KAB C23 C38 H381 109.470 3.000
KAB H383 C38 H382 109.470 3.000
KAB H383 C38 H381 109.470 3.000
KAB H382 C38 H381 109.470 3.000
KAB C23 C22 H22 108.340 3.000
KAB C23 C22 O10 109.470 3.000
KAB C23 C22 C21 111.000 3.000
KAB H22 C22 O10 109.470 3.000
KAB H22 C22 C21 108.340 3.000
KAB O10 C22 C21 109.470 3.000
KAB C22 O10 C46 111.800 3.000
KAB O10 C46 H463 109.470 3.000
KAB O10 C46 H462 109.470 3.000
KAB O10 C46 H461 109.470 3.000
KAB H463 C46 H462 109.470 3.000
KAB H463 C46 H461 109.470 3.000
KAB H462 C46 H461 109.470 3.000
KAB C22 C21 H211 109.470 3.000
KAB C22 C21 H212 109.470 3.000
KAB C22 C21 C20 109.470 3.000
KAB H211 C21 H212 107.900 3.000
KAB H211 C21 C20 109.470 3.000
KAB H212 C21 C20 109.470 3.000
KAB C21 C20 H20 120.000 3.000
KAB C21 C20 C19 120.000 3.000
KAB H20 C20 C19 120.000 3.000
KAB C20 C19 H19 120.000 3.000
KAB C20 C19 C18 120.000 3.000
KAB H19 C19 C18 120.000 3.000
KAB C19 C18 N4 108.000 3.000
KAB C19 C18 O9 108.000 3.000
KAB N4 C18 O9 108.000 3.000
KAB C18 N4 C16 108.000 3.000
KAB C18 O9 C17 108.000 3.000
KAB O9 C17 H17 126.000 3.000
KAB O9 C17 C16 108.000 3.000
KAB H17 C17 C16 126.000 3.000
KAB C17 C16 C15 108.000 3.000
KAB C17 C16 N4 108.000 3.000
KAB C15 C16 N4 108.000 3.000
KAB C16 C15 O8 108.000 3.000
KAB C16 C15 N3 108.000 3.000
KAB O8 C15 N3 108.000 3.000
KAB C15 O8 C14 108.000 3.000
KAB O8 C14 H14 126.000 3.000
KAB O8 C14 C13 108.000 3.000
KAB H14 C14 C13 126.000 3.000
KAB C15 N3 C13 108.000 3.000
KAB N3 C13 C12 108.000 3.000
KAB N3 C13 C14 108.000 3.000
KAB C12 C13 C14 108.000 3.000
KAB C13 C12 O7 108.000 3.000
KAB C13 C12 N2 108.000 3.000
KAB O7 C12 N2 108.000 3.000
KAB C12 O7 C11 108.000 3.000
KAB O7 C11 H111 126.000 3.000
KAB O7 C11 C10 108.000 3.000
KAB H111 C11 C10 126.000 3.000
KAB C12 N2 C10 108.000 3.000
KAB N2 C10 C9 126.000 3.000
KAB N2 C10 C11 108.000 3.000
KAB C9 C10 C11 108.000 3.000
KAB C10 C9 H9 109.470 3.000
KAB C10 C9 O6 109.500 3.000
KAB C10 C9 C8 109.470 3.000
KAB H9 C9 O6 109.470 3.000
KAB H9 C9 C8 108.340 3.000
KAB O6 C9 C8 109.470 3.000
KAB C9 O6 C47 111.800 3.000
KAB O6 C47 H473 109.470 3.000
KAB O6 C47 H472 109.470 3.000
KAB O6 C47 H471 109.470 3.000
KAB H473 C47 H472 109.470 3.000
KAB H473 C47 H471 109.470 3.000
KAB H472 C47 H471 109.470 3.000
KAB C9 C8 H8 108.340 3.000
KAB C9 C8 C37 111.000 3.000
KAB C9 C8 C7 111.000 3.000
KAB H8 C8 C37 108.340 3.000
KAB H8 C8 C7 108.340 3.000
KAB C37 C8 C7 111.000 3.000
KAB C8 C37 H373 109.470 3.000
KAB C8 C37 H372 109.470 3.000
KAB C8 C37 H371 109.470 3.000
KAB H373 C37 H372 109.470 3.000
KAB H373 C37 H371 109.470 3.000
KAB H372 C37 H371 109.470 3.000
KAB C8 C7 H7 108.340 3.000
KAB C8 C7 O5 109.470 3.000
KAB C8 C7 C6 111.000 3.000
KAB H7 C7 O5 109.470 3.000
KAB H7 C7 C6 108.340 3.000
KAB O5 C7 C6 109.470 3.000
KAB C7 O5 HO2 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
KAB var_1 O12 C30 C31 C40 62.728 20.000 3
KAB var_2 C30 C31 C32 O13 -54.954 20.000 3
KAB var_3 C31 C32 C33 C41 60.353 20.000 3
KAB var_4 C32 C33 C34 C35 -118.180 20.000 1
KAB CONST_1 C33 C34 C35 N5 179.999 0.000 0
KAB var_5 C34 C35 N5 C43 -179.989 20.000 1
KAB var_6 C35 N5 C42 O14 60.351 20.000 1
KAB var_7 N5 C42 O14 HO3 -179.777 20.000 1
KAB var_8 C35 N5 C43 H431 118.078 20.000 1
KAB var_9 C32 C33 C41 H411 -120.988 20.000 3
KAB var_10 C31 C32 O13 C44 176.755 20.000 1
KAB var_11 C32 O13 C44 H441 105.091 20.000 1
KAB var_12 C30 C31 C40 H401 -70.534 20.000 3
KAB var_13 O12 C30 C29 C28 -0.509 20.000 3
KAB var_14 C30 C29 C28 C27 176.539 20.000 3
KAB var_15 C29 C28 C27 C26 178.192 20.000 3
KAB var_16 C28 C27 C39 H391 56.276 20.000 3
KAB var_17 C28 C27 C26 C25 62.966 20.000 3
KAB var_18 C27 C26 O11 C45 -57.335 20.000 1
KAB var_19 C26 O11 C45 H451 -59.487 20.000 1
KAB var_20 C27 C26 C25 C24 -179.538 20.000 3
KAB var_21 C26 C25 C24 C23 -58.363 20.000 3
KAB var_22 C25 C24 O2 C1 81.547 20.000 1
KAB var_23 C24 O2 C1 C2 -178.367 20.000 1
KAB var_24 O2 C1 C2 C3 -33.247 20.000 3
KAB var_25 C1 C2 C3 C4 -155.931 20.000 3
KAB var_26 C2 C3 O3 C48 -149.472 20.000 1
KAB var_27 C3 O3 C48 N1 -117.849 20.000 1
KAB var_28 O3 C48 O4 HO1 90.997 20.000 1
KAB var_29 O3 C48 N1 HN11 -60.532 20.000 1
KAB var_30 C2 C3 C4 C5 -47.618 20.000 3
KAB var_31 C3 C4 C5 C6 176.511 20.000 3
KAB var_32 C4 C5 C36 H361 -58.039 20.000 3
KAB var_33 C4 C5 C6 C7 -152.310 20.000 3
KAB var_34 C25 C24 C23 C22 168.313 20.000 3
KAB var_35 C24 C23 C38 H381 -90.365 20.000 3
KAB var_36 C24 C23 C22 C21 63.878 20.000 3
KAB var_37 C23 C22 O10 C46 -167.953 20.000 1
KAB var_38 C22 O10 C46 H461 99.564 20.000 1
KAB var_39 C23 C22 C21 C20 -70.345 20.000 3
KAB var_40 C22 C21 C20 C19 124.746 20.000 1
KAB CONST_2 C21 C20 C19 C18 -178.315 0.000 0
KAB var_41 C20 C19 C18 O9 176.980 20.000 1
KAB CONST_3 C19 C18 N4 C16 180.000 0.000 0
KAB CONST_4 C19 C18 O9 C17 180.000 0.000 0
KAB CONST_5 C18 O9 C17 C16 0.000 0.000 0
KAB CONST_6 O9 C17 C16 C15 180.000 0.000 0
KAB CONST_7 C17 C16 N4 C18 0.000 0.000 0
KAB CONST_8 C17 C16 C15 N3 180.000 0.000 0
KAB CONST_9 C16 C15 O8 C14 180.000 0.000 0
KAB CONST_10 C15 O8 C14 C13 0.000 0.000 0
KAB CONST_11 C16 C15 N3 C13 180.000 0.000 0
KAB CONST_12 C15 N3 C13 C12 180.000 0.000 0
KAB CONST_13 N3 C13 C14 O8 0.000 0.000 0
KAB CONST_14 N3 C13 C12 N2 0.000 0.000 0
KAB CONST_15 C13 C12 O7 C11 180.000 0.000 0
KAB CONST_16 C12 O7 C11 C10 0.000 0.000 0
KAB CONST_17 C13 C12 N2 C10 180.000 0.000 0
KAB CONST_18 C12 N2 C10 C9 180.000 0.000 0
KAB CONST_19 N2 C10 C11 O7 0.000 0.000 0
KAB var_42 N2 C10 C9 C8 99.286 20.000 1
KAB var_43 C10 C9 O6 C47 59.960 20.000 1
KAB var_44 C9 O6 C47 H471 89.664 20.000 1
KAB var_45 C10 C9 C8 C7 -52.691 20.000 3
KAB var_46 C9 C8 C37 H371 -55.878 20.000 3
KAB var_47 C9 C8 C7 O5 174.252 20.000 3
KAB var_48 C8 C7 C6 C5 167.081 20.000 3
KAB var_49 C8 C7 O5 HO2 62.294 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
KAB chir_01 C7 O5 C6 C8 negativ
KAB chir_02 C5 C6 C36 C4 negativ
KAB chir_03 C3 C4 O3 C2 positiv
KAB chir_04 C48 O3 N1 O4 positiv
KAB chir_05 C8 C7 C37 C9 positiv
KAB chir_06 C9 C8 O6 C10 negativ
KAB chir_07 C22 C21 O10 C23 positiv
KAB chir_08 C23 C22 C38 C24 negativ
KAB chir_09 C24 O2 C23 C25 positiv
KAB chir_10 C26 C25 O11 C27 positiv
KAB chir_11 C27 C26 C39 C28 negativ
KAB chir_12 C31 C30 C40 C32 positiv
KAB chir_13 C32 C31 O13 C33 positiv
KAB chir_14 C33 C32 C41 C34 positiv
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
KAB plan-1 N1 0.020
KAB plan-1 C48 0.020
KAB plan-1 HN11 0.020
KAB plan-1 HN12 0.020
KAB plan-2 C1 0.020
KAB plan-2 C2 0.020
KAB plan-2 O1 0.020
KAB plan-2 O2 0.020
KAB plan-3 C10 0.020
KAB plan-3 C9 0.020
KAB plan-3 C11 0.020
KAB plan-3 N2 0.020
KAB plan-3 O7 0.020
KAB plan-3 C12 0.020
KAB plan-3 H111 0.020
KAB plan-3 C13 0.020
KAB plan-4 C13 0.020
KAB plan-4 C12 0.020
KAB plan-4 C14 0.020
KAB plan-4 N3 0.020
KAB plan-4 O8 0.020
KAB plan-4 C15 0.020
KAB plan-4 H14 0.020
KAB plan-4 C16 0.020
KAB plan-5 C16 0.020
KAB plan-5 C15 0.020
KAB plan-5 N4 0.020
KAB plan-5 C17 0.020
KAB plan-5 O9 0.020
KAB plan-5 C18 0.020
KAB plan-5 H17 0.020
KAB plan-5 C19 0.020
KAB plan-5 H19 0.020
KAB plan-6 C19 0.020
KAB plan-6 C18 0.020
KAB plan-6 C20 0.020
KAB plan-6 H19 0.020
KAB plan-6 C21 0.020
KAB plan-6 H20 0.020
KAB plan-7 C30 0.020
KAB plan-7 C29 0.020
KAB plan-7 O12 0.020
KAB plan-7 C31 0.020
KAB plan-8 C34 0.020
KAB plan-8 C33 0.020
KAB plan-8 C35 0.020
KAB plan-8 H34 0.020
KAB plan-8 N5 0.020
KAB plan-8 H35 0.020
KAB plan-9 N5 0.020
KAB plan-9 C35 0.020
KAB plan-9 C43 0.020
KAB plan-9 C42 0.020
KAB plan-9 H35 0.020
# ------------------------------------------------------
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