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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
KIR KIR 'KIRROMYCIN ' non-polymer 117 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KIR
#
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
KIR O27 O O 0.000 0.000 0.000 0.000
KIR C27 C C 0.000 -0.231 -1.190 0.283
KIR C28 C CH1 0.000 -0.881 -1.526 1.577
KIR H281 H H 0.000 -0.607 -2.560 1.829
KIR C29 C CT 0.000 -2.500 -1.472 1.401
KIR O34 O O2 0.000 -2.963 -2.353 0.304
KIR C33 C CH1 0.000 -4.203 -2.422 0.030
KIR H331 H H 0.000 -4.498 -1.423 -0.321
KIR C35 C C1 0.000 -4.350 -3.363 -1.172
KIR H351 H H 0.000 -5.347 -3.546 -1.534
KIR C36 C C1 0.000 -3.326 -3.988 -1.821
KIR H361 H H 0.000 -2.318 -3.820 -1.482
KIR C37 C C1 0.000 -3.542 -4.861 -2.937
KIR H371 H H 0.000 -4.549 -5.035 -3.278
KIR C38 C C1 0.000 -2.508 -5.478 -3.579
KIR H381 H H 0.000 -2.741 -6.125 -4.407
KIR C39 C CH3 0.000 -1.024 -5.305 -3.190
KIR H393 H H 0.000 -0.420 -5.954 -3.774
KIR H392 H H 0.000 -0.721 -4.302 -3.359
KIR H391 H H 0.000 -0.891 -5.539 -2.163
KIR C32 C CT 0.000 -5.156 -2.770 1.237
KIR C47 C CH3 0.000 -4.933 -4.214 1.733
KIR H473 H H 0.000 -5.263 -4.900 0.995
KIR H472 H H 0.000 -3.902 -4.372 1.920
KIR H471 H H 0.000 -5.480 -4.373 2.627
KIR C48 C CH3 0.000 -6.638 -2.754 0.870
KIR H483 H H 0.000 -6.807 -3.409 0.055
KIR H482 H H 0.000 -7.211 -3.072 1.702
KIR H481 H H 0.000 -6.924 -1.772 0.598
KIR C31 C CH1 0.000 -4.802 -1.719 2.357
KIR H311 H H 0.000 -5.032 -0.718 1.965
KIR O31 O OH1 0.000 -5.645 -1.952 3.477
KIR HO11 H H 0.000 -6.568 -1.918 3.195
KIR C30 C CH1 0.000 -3.280 -1.755 2.717
KIR H301 H H 0.000 -3.057 -0.969 3.452
KIR O30 O OH1 0.000 -2.994 -2.796 3.161
KIR HO01 H H 0.000 -3.506 -2.894 3.954
KIR O29 O OH1 0.000 -2.836 -0.137 0.948
KIR H291 H H 0.000 -3.794 -0.063 0.831
KIR C45 C CH2 0.000 -0.378 -0.608 2.731
KIR H451 H H 0.000 -1.106 -0.598 3.545
KIR H452 H H 0.000 -0.231 0.409 2.363
KIR C46 C CH3 0.000 0.905 -1.144 3.223
KIR H463 H H 0.000 1.301 -0.482 3.944
KIR H462 H H 0.000 0.737 -2.092 3.659
KIR H461 H H 0.000 1.574 -1.236 2.411
KIR N26 N NH1 0.000 0.117 -2.239 -0.588
KIR H261 H H 0.000 -0.081 -3.191 -0.315
KIR C25 C CH2 0.000 0.753 -1.986 -1.869
KIR H251 H H 0.000 0.613 -0.924 -2.081
KIR H252 H H 0.000 0.209 -2.578 -2.608
KIR C24 C C1 0.000 2.232 -2.327 -1.933
KIR H241 H H 0.000 2.613 -2.757 -2.844
KIR C23 C C1 0.000 3.089 -2.126 -0.928
KIR H231 H H 0.000 2.754 -1.702 0.004
KIR C22 C C1 0.000 4.498 -2.496 -1.123
KIR H221 H H 0.000 4.797 -2.898 -2.076
KIR C21 C C 0.000 5.440 -2.354 -0.156
KIR C44 C CH3 0.000 5.094 -1.782 1.227
KIR H443 H H 0.000 4.080 -1.468 1.246
KIR H442 H H 0.000 5.240 -2.524 1.972
KIR H441 H H 0.000 5.719 -0.950 1.441
KIR C20 C CH1 0.000 6.886 -2.760 -0.456
KIR H201 H H 0.000 7.017 -2.762 -1.547
KIR O20 O O2 0.000 7.679 -1.680 0.084
KIR C43 C CH3 0.000 8.095 -0.754 -0.957
KIR H433 H H 0.000 8.596 0.075 -0.523
KIR H432 H H 0.000 8.753 -1.243 -1.632
KIR H431 H H 0.000 7.246 -0.406 -1.490
KIR C19 C CH1 0.000 7.400 -4.196 0.113
KIR H191 H H 0.000 7.298 -4.209 1.207
KIR C42 C CH3 0.000 6.548 -5.368 -0.499
KIR H423 H H 0.000 6.947 -6.305 -0.195
KIR H422 H H 0.000 5.541 -5.298 -0.167
KIR H421 H H 0.000 6.566 -5.315 -1.561
KIR C17 C CH1 0.000 8.964 -4.370 -0.279
KIR H171 H H 0.000 9.442 -3.390 -0.144
KIR C16 C CH1 0.000 9.830 -5.429 0.529
KIR H161 H H 0.000 10.640 -4.896 1.047
KIR O16 O OH1 0.000 9.047 -6.163 1.522
KIR HO61 H H 0.000 8.668 -5.545 2.166
KIR C15 C CH1 0.000 10.447 -6.358 -0.504
KIR H151 H H 0.000 11.527 -6.489 -0.352
KIR O15 O OH1 0.000 9.748 -7.589 -0.472
KIR HO51 H H 0.000 9.967 -8.059 0.343
KIR O18 O O2 0.000 9.042 -4.645 -1.454
KIR C14 C CH1 0.000 10.132 -5.570 -1.785
KIR H141 H H 0.000 11.018 -4.983 -2.065
KIR C13 C C1 0.000 9.699 -6.405 -2.984
KIR H131 H H 0.000 8.692 -6.786 -3.027
KIR C12 C C1 0.000 10.546 -6.673 -3.983
KIR H121 H H 0.000 11.560 -6.315 -3.939
KIR C11 C C1 0.000 10.096 -7.452 -5.136
KIR H111 H H 0.000 9.083 -7.818 -5.168
KIR C10 C C1 0.000 10.928 -7.718 -6.156
KIR H101 H H 0.000 11.952 -7.385 -6.151
KIR C9 C C1 0.000 10.379 -8.478 -7.264
KIR H91 H H 0.000 9.498 -9.053 -7.038
KIR C8 C C 0.000 10.826 -8.569 -8.565
KIR C41 C CH3 0.000 12.044 -7.839 -9.075
KIR H413 H H 0.000 12.421 -7.203 -8.316
KIR H412 H H 0.000 12.789 -8.540 -9.348
KIR H411 H H 0.000 11.781 -7.258 -9.922
KIR C7 C C 0.000 10.077 -9.429 -9.544
KIR O7 O O 0.000 10.449 -9.514 -10.706
KIR C3 C CR6 0.000 8.847 -10.205 -9.167
KIR C4 C CR6 0.000 8.848 -11.340 -8.214
KIR O4 O OH1 0.000 9.998 -11.762 -7.617
KIR H41 H H 0.000 9.803 -12.507 -7.033
KIR C5 C CR16 0.000 7.636 -12.007 -7.908
KIR H51 H H 0.000 7.621 -12.836 -7.211
KIR C6 C CR16 0.000 6.438 -11.565 -8.538
KIR H61 H H 0.000 5.504 -12.064 -8.313
KIR N1 N NR16 0.000 6.446 -10.520 -9.423
KIR H11 H H 0.000 5.548 -10.232 -9.862
KIR C2 C CR6 0.000 7.602 -9.828 -9.760
KIR O2 O O 0.000 7.585 -8.858 -10.594
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
KIR O27 n/a C27 START
KIR C27 O27 N26 .
KIR C28 C27 C45 .
KIR H281 C28 . .
KIR C29 C28 O29 .
KIR O34 C29 C33 .
KIR C33 O34 C32 .
KIR H331 C33 . .
KIR C35 C33 C36 .
KIR H351 C35 . .
KIR C36 C35 C37 .
KIR H361 C36 . .
KIR C37 C36 C38 .
KIR H371 C37 . .
KIR C38 C37 C39 .
KIR H381 C38 . .
KIR C39 C38 H391 .
KIR H393 C39 . .
KIR H392 C39 . .
KIR H391 C39 . .
KIR C32 C33 C31 .
KIR C47 C32 H471 .
KIR H473 C47 . .
KIR H472 C47 . .
KIR H471 C47 . .
KIR C48 C32 H481 .
KIR H483 C48 . .
KIR H482 C48 . .
KIR H481 C48 . .
KIR C31 C32 C30 .
KIR H311 C31 . .
KIR O31 C31 HO11 .
KIR HO11 O31 . .
KIR C30 C31 O30 .
KIR H301 C30 . .
KIR O30 C30 HO01 .
KIR HO01 O30 . .
KIR O29 C29 H291 .
KIR H291 O29 . .
KIR C45 C28 C46 .
KIR H451 C45 . .
KIR H452 C45 . .
KIR C46 C45 H461 .
KIR H463 C46 . .
KIR H462 C46 . .
KIR H461 C46 . .
KIR N26 C27 C25 .
KIR H261 N26 . .
KIR C25 N26 C24 .
KIR H251 C25 . .
KIR H252 C25 . .
KIR C24 C25 C23 .
KIR H241 C24 . .
KIR C23 C24 C22 .
KIR H231 C23 . .
KIR C22 C23 C21 .
KIR H221 C22 . .
KIR C21 C22 C20 .
KIR C44 C21 H441 .
KIR H443 C44 . .
KIR H442 C44 . .
KIR H441 C44 . .
KIR C20 C21 C19 .
KIR H201 C20 . .
KIR O20 C20 C43 .
KIR C43 O20 H431 .
KIR H433 C43 . .
KIR H432 C43 . .
KIR H431 C43 . .
KIR C19 C20 C17 .
KIR H191 C19 . .
KIR C42 C19 H421 .
KIR H423 C42 . .
KIR H422 C42 . .
KIR H421 C42 . .
KIR C17 C19 O18 .
KIR H171 C17 . .
KIR C16 C17 C15 .
KIR H161 C16 . .
KIR O16 C16 HO61 .
KIR HO61 O16 . .
KIR C15 C16 O15 .
KIR H151 C15 . .
KIR O15 C15 HO51 .
KIR HO51 O15 . .
KIR O18 C17 C14 .
KIR C14 O18 C13 .
KIR H141 C14 . .
KIR C13 C14 C12 .
KIR H131 C13 . .
KIR C12 C13 C11 .
KIR H121 C12 . .
KIR C11 C12 C10 .
KIR H111 C11 . .
KIR C10 C11 C9 .
KIR H101 C10 . .
KIR C9 C10 C8 .
KIR H91 C9 . .
KIR C8 C9 C7 .
KIR C41 C8 H411 .
KIR H413 C41 . .
KIR H412 C41 . .
KIR H411 C41 . .
KIR C7 C8 C3 .
KIR O7 C7 . .
KIR C3 C7 C4 .
KIR C4 C3 C5 .
KIR O4 C4 H41 .
KIR H41 O4 . .
KIR C5 C4 C6 .
KIR H51 C5 . .
KIR C6 C5 N1 .
KIR H61 C6 . .
KIR N1 C6 C2 .
KIR H11 N1 . .
KIR C2 N1 O2 .
KIR O2 C2 . END
KIR C2 C3 . ADD
KIR C14 C15 . ADD
KIR C29 C30 . 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
KIR C2 C3 single 1.487 0.020
KIR C2 N1 single 1.337 0.020
KIR O2 C2 double 1.250 0.020
KIR C4 C3 double 1.487 0.020
KIR C3 C7 single 1.500 0.020
KIR C5 C4 single 1.390 0.020
KIR O4 C4 single 1.362 0.020
KIR C6 C5 double 1.390 0.020
KIR H51 C5 single 1.083 0.020
KIR N1 C6 single 1.337 0.020
KIR H61 C6 single 1.083 0.020
KIR C7 C8 single 1.460 0.020
KIR O7 C7 double 1.220 0.020
KIR C8 C9 double 1.340 0.020
KIR C41 C8 single 1.500 0.020
KIR C20 C21 single 1.500 0.020
KIR C19 C20 single 1.524 0.020
KIR O20 C20 single 1.426 0.020
KIR H201 C20 single 1.099 0.020
KIR C21 C22 double 1.340 0.020
KIR C44 C21 single 1.500 0.020
KIR C24 C25 single 1.510 0.020
KIR C23 C24 double 1.330 0.020
KIR H241 C24 single 1.077 0.020
KIR C25 N26 single 1.450 0.020
KIR H251 C25 single 1.092 0.020
KIR H252 C25 single 1.092 0.020
KIR H41 O4 single 0.967 0.020
KIR C9 C10 single 1.460 0.020
KIR H91 C9 single 1.077 0.020
KIR C10 C11 double 1.330 0.020
KIR H101 C10 single 1.077 0.020
KIR C11 C12 single 1.460 0.020
KIR H111 C11 single 1.077 0.020
KIR C12 C13 double 1.330 0.020
KIR H121 C12 single 1.077 0.020
KIR C13 C14 single 1.510 0.020
KIR H131 C13 single 1.077 0.020
KIR C14 C15 single 1.524 0.020
KIR C14 O18 single 1.426 0.020
KIR H141 C14 single 1.099 0.020
KIR C15 C16 single 1.524 0.020
KIR O15 C15 single 1.432 0.020
KIR H151 C15 single 1.099 0.020
KIR C16 C17 single 1.524 0.020
KIR O16 C16 single 1.432 0.020
KIR H161 C16 single 1.099 0.020
KIR C17 C19 single 1.524 0.020
KIR O18 C17 single 1.426 0.020
KIR H171 C17 single 1.099 0.020
KIR C42 C19 single 1.524 0.020
KIR H191 C19 single 1.099 0.020
KIR C22 C23 single 1.460 0.020
KIR H221 C22 single 1.077 0.020
KIR H231 C23 single 1.077 0.020
KIR HO51 O15 single 0.967 0.020
KIR H11 N1 single 1.040 0.020
KIR H411 C41 single 1.059 0.020
KIR H412 C41 single 1.059 0.020
KIR H413 C41 single 1.059 0.020
KIR HO61 O16 single 0.967 0.020
KIR H421 C42 single 1.059 0.020
KIR H422 C42 single 1.059 0.020
KIR H423 C42 single 1.059 0.020
KIR C43 O20 single 1.426 0.020
KIR H431 C43 single 1.059 0.020
KIR H432 C43 single 1.059 0.020
KIR H433 C43 single 1.059 0.020
KIR H441 C44 single 1.059 0.020
KIR H442 C44 single 1.059 0.020
KIR H443 C44 single 1.059 0.020
KIR N26 C27 single 1.330 0.020
KIR H261 N26 single 1.010 0.020
KIR C27 O27 double 1.220 0.020
KIR C28 C27 single 1.500 0.020
KIR C46 C45 single 1.513 0.020
KIR C45 C28 single 1.524 0.020
KIR H451 C45 single 1.092 0.020
KIR H452 C45 single 1.092 0.020
KIR H461 C46 single 1.059 0.020
KIR H462 C46 single 1.059 0.020
KIR H463 C46 single 1.059 0.020
KIR C29 C28 single 1.524 0.020
KIR H281 C28 single 1.099 0.020
KIR O29 C29 single 1.432 0.020
KIR C29 C30 single 1.524 0.020
KIR O34 C29 single 1.426 0.020
KIR H291 O29 single 0.967 0.020
KIR O30 C30 single 1.432 0.020
KIR C30 C31 single 1.524 0.020
KIR H301 C30 single 1.099 0.020
KIR HO01 O30 single 0.967 0.020
KIR O31 C31 single 1.432 0.020
KIR C31 C32 single 1.524 0.020
KIR H311 C31 single 1.099 0.020
KIR HO11 O31 single 0.967 0.020
KIR C47 C32 single 1.524 0.020
KIR C48 C32 single 1.524 0.020
KIR C32 C33 single 1.524 0.020
KIR H471 C47 single 1.059 0.020
KIR H472 C47 single 1.059 0.020
KIR H473 C47 single 1.059 0.020
KIR H481 C48 single 1.059 0.020
KIR H482 C48 single 1.059 0.020
KIR H483 C48 single 1.059 0.020
KIR C33 O34 single 1.426 0.020
KIR C35 C33 single 1.510 0.020
KIR H331 C33 single 1.099 0.020
KIR C36 C35 double 1.330 0.020
KIR H351 C35 single 1.077 0.020
KIR C37 C36 single 1.460 0.020
KIR H361 C36 single 1.077 0.020
KIR C38 C37 double 1.330 0.020
KIR H371 C37 single 1.077 0.020
KIR C39 C38 single 1.510 0.020
KIR H381 C38 single 1.077 0.020
KIR H391 C39 single 1.059 0.020
KIR H392 C39 single 1.059 0.020
KIR H393 C39 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
KIR O27 C27 C28 120.500 3.000
KIR O27 C27 N26 123.000 3.000
KIR C28 C27 N26 116.500 3.000
KIR C27 C28 H281 108.810 3.000
KIR C27 C28 C29 109.470 3.000
KIR C27 C28 C45 109.470 3.000
KIR H281 C28 C29 108.340 3.000
KIR H281 C28 C45 108.340 3.000
KIR C29 C28 C45 111.000 3.000
KIR C28 C29 O34 109.470 3.000
KIR C28 C29 O29 109.470 3.000
KIR C28 C29 C30 111.000 3.000
KIR O34 C29 O29 109.470 3.000
KIR O34 C29 C30 109.470 3.000
KIR O29 C29 C30 109.470 3.000
KIR C29 O34 C33 111.800 3.000
KIR O34 C33 H331 109.470 3.000
KIR O34 C33 C35 109.500 3.000
KIR O34 C33 C32 109.470 3.000
KIR H331 C33 C35 108.810 3.000
KIR H331 C33 C32 108.340 3.000
KIR C35 C33 C32 109.470 3.000
KIR C33 C35 H351 120.000 3.000
KIR C33 C35 C36 120.000 3.000
KIR H351 C35 C36 120.000 3.000
KIR C35 C36 H361 120.000 3.000
KIR C35 C36 C37 120.000 3.000
KIR H361 C36 C37 120.000 3.000
KIR C36 C37 H371 120.000 3.000
KIR C36 C37 C38 120.000 3.000
KIR H371 C37 C38 120.000 3.000
KIR C37 C38 H381 120.000 3.000
KIR C37 C38 C39 120.000 3.000
KIR H381 C38 C39 120.000 3.000
KIR C38 C39 H393 109.470 3.000
KIR C38 C39 H392 109.470 3.000
KIR C38 C39 H391 109.470 3.000
KIR H393 C39 H392 109.470 3.000
KIR H393 C39 H391 109.470 3.000
KIR H392 C39 H391 109.470 3.000
KIR C33 C32 C47 111.000 3.000
KIR C33 C32 C48 111.000 3.000
KIR C33 C32 C31 111.000 3.000
KIR C47 C32 C48 111.000 3.000
KIR C47 C32 C31 111.000 3.000
KIR C48 C32 C31 111.000 3.000
KIR C32 C47 H473 109.470 3.000
KIR C32 C47 H472 109.470 3.000
KIR C32 C47 H471 109.470 3.000
KIR H473 C47 H472 109.470 3.000
KIR H473 C47 H471 109.470 3.000
KIR H472 C47 H471 109.470 3.000
KIR C32 C48 H483 109.470 3.000
KIR C32 C48 H482 109.470 3.000
KIR C32 C48 H481 109.470 3.000
KIR H483 C48 H482 109.470 3.000
KIR H483 C48 H481 109.470 3.000
KIR H482 C48 H481 109.470 3.000
KIR C32 C31 H311 108.340 3.000
KIR C32 C31 O31 109.470 3.000
KIR C32 C31 C30 111.000 3.000
KIR H311 C31 O31 109.470 3.000
KIR H311 C31 C30 108.340 3.000
KIR O31 C31 C30 109.470 3.000
KIR C31 O31 HO11 109.470 3.000
KIR C31 C30 H301 108.340 3.000
KIR C31 C30 O30 109.470 3.000
KIR C31 C30 C29 111.000 3.000
KIR H301 C30 O30 109.470 3.000
KIR H301 C30 C29 108.340 3.000
KIR O30 C30 C29 109.470 3.000
KIR C30 O30 HO01 109.470 3.000
KIR C29 O29 H291 109.470 3.000
KIR C28 C45 H451 109.470 3.000
KIR C28 C45 H452 109.470 3.000
KIR C28 C45 C46 111.000 3.000
KIR H451 C45 H452 107.900 3.000
KIR H451 C45 C46 109.470 3.000
KIR H452 C45 C46 109.470 3.000
KIR C45 C46 H463 109.470 3.000
KIR C45 C46 H462 109.470 3.000
KIR C45 C46 H461 109.470 3.000
KIR H463 C46 H462 109.470 3.000
KIR H463 C46 H461 109.470 3.000
KIR H462 C46 H461 109.470 3.000
KIR C27 N26 H261 120.000 3.000
KIR C27 N26 C25 121.500 3.000
KIR H261 N26 C25 118.500 3.000
KIR N26 C25 H251 109.470 3.000
KIR N26 C25 H252 109.470 3.000
KIR N26 C25 C24 111.600 3.000
KIR H251 C25 H252 107.900 3.000
KIR H251 C25 C24 109.470 3.000
KIR H252 C25 C24 109.470 3.000
KIR C25 C24 H241 120.000 3.000
KIR C25 C24 C23 120.000 3.000
KIR H241 C24 C23 120.000 3.000
KIR C24 C23 H231 120.000 3.000
KIR C24 C23 C22 120.000 3.000
KIR H231 C23 C22 120.000 3.000
KIR C23 C22 H221 120.000 3.000
KIR C23 C22 C21 120.000 3.000
KIR H221 C22 C21 120.000 3.000
KIR C22 C21 C44 120.000 3.000
KIR C22 C21 C20 120.000 3.000
KIR C44 C21 C20 120.000 3.000
KIR C21 C44 H443 109.470 3.000
KIR C21 C44 H442 109.470 3.000
KIR C21 C44 H441 109.470 3.000
KIR H443 C44 H442 109.470 3.000
KIR H443 C44 H441 109.470 3.000
KIR H442 C44 H441 109.470 3.000
KIR C21 C20 H201 108.810 3.000
KIR C21 C20 O20 109.470 3.000
KIR C21 C20 C19 109.470 3.000
KIR H201 C20 O20 109.470 3.000
KIR H201 C20 C19 108.340 3.000
KIR O20 C20 C19 109.470 3.000
KIR C20 O20 C43 111.800 3.000
KIR O20 C43 H433 109.470 3.000
KIR O20 C43 H432 109.470 3.000
KIR O20 C43 H431 109.470 3.000
KIR H433 C43 H432 109.470 3.000
KIR H433 C43 H431 109.470 3.000
KIR H432 C43 H431 109.470 3.000
KIR C20 C19 H191 108.340 3.000
KIR C20 C19 C42 111.000 3.000
KIR C20 C19 C17 111.000 3.000
KIR H191 C19 C42 108.340 3.000
KIR H191 C19 C17 108.340 3.000
KIR C42 C19 C17 111.000 3.000
KIR C19 C42 H423 109.470 3.000
KIR C19 C42 H422 109.470 3.000
KIR C19 C42 H421 109.470 3.000
KIR H423 C42 H422 109.470 3.000
KIR H423 C42 H421 109.470 3.000
KIR H422 C42 H421 109.470 3.000
KIR C19 C17 H171 108.340 3.000
KIR C19 C17 C16 111.000 3.000
KIR C19 C17 O18 109.470 3.000
KIR H171 C17 C16 108.340 3.000
KIR H171 C17 O18 109.470 3.000
KIR C16 C17 O18 109.470 3.000
KIR C17 C16 H161 108.340 3.000
KIR C17 C16 O16 109.470 3.000
KIR C17 C16 C15 111.000 3.000
KIR H161 C16 O16 109.470 3.000
KIR H161 C16 C15 108.340 3.000
KIR O16 C16 C15 109.470 3.000
KIR C16 O16 HO61 109.470 3.000
KIR C16 C15 H151 108.340 3.000
KIR C16 C15 O15 109.470 3.000
KIR C16 C15 C14 111.000 3.000
KIR H151 C15 O15 109.470 3.000
KIR H151 C15 C14 108.340 3.000
KIR O15 C15 C14 109.470 3.000
KIR C15 O15 HO51 109.470 3.000
KIR C17 O18 C14 111.800 3.000
KIR O18 C14 H141 109.470 3.000
KIR O18 C14 C13 109.500 3.000
KIR O18 C14 C15 109.470 3.000
KIR H141 C14 C13 108.810 3.000
KIR H141 C14 C15 108.340 3.000
KIR C13 C14 C15 109.470 3.000
KIR C14 C13 H131 120.000 3.000
KIR C14 C13 C12 120.000 3.000
KIR H131 C13 C12 120.000 3.000
KIR C13 C12 H121 120.000 3.000
KIR C13 C12 C11 120.000 3.000
KIR H121 C12 C11 120.000 3.000
KIR C12 C11 H111 120.000 3.000
KIR C12 C11 C10 120.000 3.000
KIR H111 C11 C10 120.000 3.000
KIR C11 C10 H101 120.000 3.000
KIR C11 C10 C9 120.000 3.000
KIR H101 C10 C9 120.000 3.000
KIR C10 C9 H91 120.000 3.000
KIR C10 C9 C8 120.000 3.000
KIR H91 C9 C8 120.000 3.000
KIR C9 C8 C41 120.000 3.000
KIR C9 C8 C7 120.000 3.000
KIR C41 C8 C7 120.000 3.000
KIR C8 C41 H413 109.470 3.000
KIR C8 C41 H412 109.470 3.000
KIR C8 C41 H411 109.470 3.000
KIR H413 C41 H412 109.470 3.000
KIR H413 C41 H411 109.470 3.000
KIR H412 C41 H411 109.470 3.000
KIR C8 C7 O7 120.500 3.000
KIR C8 C7 C3 120.000 3.000
KIR O7 C7 C3 120.500 3.000
KIR C7 C3 C4 120.000 3.000
KIR C7 C3 C2 120.000 3.000
KIR C4 C3 C2 120.000 3.000
KIR C3 C4 O4 120.000 3.000
KIR C3 C4 C5 120.000 3.000
KIR O4 C4 C5 120.000 3.000
KIR C4 O4 H41 109.470 3.000
KIR C4 C5 H51 120.000 3.000
KIR C4 C5 C6 120.000 3.000
KIR H51 C5 C6 120.000 3.000
KIR C5 C6 H61 120.000 3.000
KIR C5 C6 N1 120.000 3.000
KIR H61 C6 N1 120.000 3.000
KIR C6 N1 H11 120.000 3.000
KIR C6 N1 C2 120.000 3.000
KIR H11 N1 C2 120.000 3.000
KIR N1 C2 O2 120.000 3.000
KIR N1 C2 C3 120.000 3.000
KIR O2 C2 C3 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
KIR var_1 O27 C27 C28 C45 -37.770 20.000 3
KIR var_2 C27 C28 C29 O29 -58.083 20.000 1
KIR var_3 C28 C29 C30 C31 180.000 20.000 1
KIR var_4 C28 C29 O34 C33 180.000 20.000 1
KIR var_5 C29 O34 C33 C32 -60.000 20.000 1
KIR var_6 O34 C33 C35 C36 -0.634 20.000 1
KIR CONST_1 C33 C35 C36 C37 179.726 0.000 0
KIR var_7 C35 C36 C37 C38 179.856 20.000 1
KIR CONST_2 C36 C37 C38 C39 -0.285 0.000 0
KIR var_8 C37 C38 C39 H391 54.712 20.000 1
KIR var_9 O34 C33 C32 C31 60.000 20.000 1
KIR var_10 C33 C32 C47 H471 171.732 20.000 1
KIR var_11 C33 C32 C48 H481 -64.564 20.000 1
KIR var_12 C33 C32 C31 C30 -60.000 20.000 1
KIR var_13 C32 C31 O31 HO11 -55.757 20.000 1
KIR var_14 C32 C31 C30 O30 -60.000 20.000 3
KIR var_15 C31 C30 O30 HO01 -61.724 20.000 1
KIR var_16 C28 C29 O29 H291 -179.986 20.000 1
KIR var_17 C27 C28 C45 C46 -81.922 20.000 3
KIR var_18 C28 C45 C46 H461 54.751 20.000 3
KIR CONST_3 O27 C27 N26 C25 0.000 0.000 0
KIR var_19 C27 N26 C25 C24 105.923 20.000 3
KIR var_20 N26 C25 C24 C23 -37.744 20.000 1
KIR CONST_4 C25 C24 C23 C22 -179.772 0.000 0
KIR var_21 C24 C23 C22 C21 -178.758 20.000 1
KIR CONST_5 C23 C22 C21 C20 -179.633 0.000 0
KIR var_22 C22 C21 C44 H441 -124.584 20.000 1
KIR var_23 C22 C21 C20 C19 -101.125 20.000 3
KIR var_24 C21 C20 O20 C43 -99.663 20.000 1
KIR var_25 C20 O20 C43 H431 54.716 20.000 1
KIR var_26 C21 C20 C19 C17 -177.777 20.000 3
KIR var_27 C20 C19 C42 H421 54.745 20.000 3
KIR var_28 C20 C19 C17 O18 -75.865 20.000 3
KIR var_29 C19 C17 C16 C15 120.000 20.000 3
KIR var_30 C17 C16 O16 HO61 -60.045 20.000 1
KIR var_31 C17 C16 C15 O15 -90.000 20.000 3
KIR var_32 C16 C15 O15 HO51 -71.177 20.000 1
KIR var_33 C19 C17 O18 C14 -150.000 20.000 1
KIR var_34 C17 O18 C14 C13 150.000 20.000 1
KIR var_35 O18 C14 C15 C16 -30.000 20.000 3
KIR var_36 O18 C14 C13 C12 138.017 20.000 1
KIR CONST_6 C14 C13 C12 C11 -178.627 0.000 0
KIR var_37 C13 C12 C11 C10 179.243 20.000 1
KIR CONST_7 C12 C11 C10 C9 -178.922 0.000 0
KIR var_38 C11 C10 C9 C8 159.050 20.000 1
KIR CONST_8 C10 C9 C8 C7 -179.832 0.000 0
KIR var_39 C9 C8 C41 H411 -125.169 20.000 1
KIR var_40 C9 C8 C7 C3 0.079 20.000 1
KIR var_41 C8 C7 C3 C4 -66.327 20.000 1
KIR CONST_9 C7 C3 C4 C5 180.000 0.000 0
KIR var_42 C3 C4 O4 H41 179.987 20.000 1
KIR CONST_10 C3 C4 C5 C6 0.000 0.000 0
KIR CONST_11 C4 C5 C6 N1 0.000 0.000 0
KIR CONST_12 C5 C6 N1 C2 0.000 0.000 0
KIR CONST_13 C6 N1 C2 O2 180.000 0.000 0
KIR CONST_14 N1 C2 C3 C7 180.000 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
KIR chir_01 C20 C21 C19 O20 positiv
KIR chir_02 C14 C13 C15 O18 positiv
KIR chir_03 C15 C14 C16 O15 negativ
KIR chir_04 C16 C15 C17 O16 negativ
KIR chir_05 C17 C16 C19 O18 positiv
KIR chir_06 C19 C20 C17 C42 positiv
KIR chir_07 C28 C27 C45 C29 negativ
KIR chir_08 C29 C28 O29 C30 positiv
KIR chir_09 C30 C29 O30 C31 positiv
KIR chir_10 C31 C30 O31 C32 positiv
KIR chir_11 C32 C31 C47 C48 negativ
KIR chir_12 C33 C32 O34 C35 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
KIR plan-1 C2 0.020
KIR plan-1 C3 0.020
KIR plan-1 N1 0.020
KIR plan-1 O2 0.020
KIR plan-1 C4 0.020
KIR plan-1 C5 0.020
KIR plan-1 C6 0.020
KIR plan-1 C7 0.020
KIR plan-1 O4 0.020
KIR plan-1 H51 0.020
KIR plan-1 H61 0.020
KIR plan-1 H11 0.020
KIR plan-2 C7 0.020
KIR plan-2 C3 0.020
KIR plan-2 C8 0.020
KIR plan-2 O7 0.020
KIR plan-3 C8 0.020
KIR plan-3 C7 0.020
KIR plan-3 C9 0.020
KIR plan-3 C41 0.020
KIR plan-3 C10 0.020
KIR plan-3 H91 0.020
KIR plan-3 H101 0.020
KIR plan-4 C21 0.020
KIR plan-4 C20 0.020
KIR plan-4 C22 0.020
KIR plan-4 C44 0.020
KIR plan-4 C23 0.020
KIR plan-4 H221 0.020
KIR plan-4 H231 0.020
KIR plan-5 C24 0.020
KIR plan-5 C25 0.020
KIR plan-5 C23 0.020
KIR plan-5 H241 0.020
KIR plan-5 C22 0.020
KIR plan-5 H231 0.020
KIR plan-5 H221 0.020
KIR plan-6 C10 0.020
KIR plan-6 C9 0.020
KIR plan-6 C11 0.020
KIR plan-6 H101 0.020
KIR plan-6 C12 0.020
KIR plan-6 H111 0.020
KIR plan-6 H91 0.020
KIR plan-6 H121 0.020
KIR plan-7 C12 0.020
KIR plan-7 C11 0.020
KIR plan-7 C13 0.020
KIR plan-7 H121 0.020
KIR plan-7 C14 0.020
KIR plan-7 H131 0.020
KIR plan-7 H111 0.020
KIR plan-8 N26 0.020
KIR plan-8 C25 0.020
KIR plan-8 C27 0.020
KIR plan-8 H261 0.020
KIR plan-9 C27 0.020
KIR plan-9 N26 0.020
KIR plan-9 O27 0.020
KIR plan-9 C28 0.020
KIR plan-9 H261 0.020
KIR plan-10 C35 0.020
KIR plan-10 C33 0.020
KIR plan-10 C36 0.020
KIR plan-10 H351 0.020
KIR plan-10 C37 0.020
KIR plan-10 H361 0.020
KIR plan-10 H371 0.020
KIR plan-11 C37 0.020
KIR plan-11 C36 0.020
KIR plan-11 C38 0.020
KIR plan-11 H371 0.020
KIR plan-11 C39 0.020
KIR plan-11 H381 0.020
KIR plan-11 H361 0.020
# ------------------------------------------------------
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