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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
23I 23I '"N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-' non-polymer 104 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23I
#
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
23I O32 O O 0.000 0.000 0.000 0.000
23I C30 C C 0.000 -0.230 -1.206 0.060
23I N4 N NH1 0.000 -1.351 -1.828 -0.472
23I HN4 H H 0.000 -1.442 -2.828 -0.367
23I C41 C CH1 0.000 -2.394 -1.111 -1.168
23I H41 H H 0.000 -2.110 -0.050 -1.198
23I C42 C CH1 0.000 -2.588 -1.588 -2.624
23I H42 H H 0.000 -3.363 -0.956 -3.079
23I C44 C CH3 0.000 -3.088 -3.035 -2.667
23I H443 H H 0.000 -3.279 -3.315 -3.671
23I H442 H H 0.000 -2.351 -3.677 -2.258
23I H441 H H 0.000 -3.980 -3.119 -2.102
23I C43 C CH3 0.000 -1.321 -1.449 -3.476
23I H433 H H 0.000 -0.551 -2.053 -3.068
23I H432 H H 0.000 -1.524 -1.762 -4.468
23I H431 H H 0.000 -1.007 -0.437 -3.484
23I C45 C C 0.000 -3.677 -1.226 -0.348
23I N5 N NH1 0.000 -4.693 -0.425 -0.849
23I HN5 H H 0.000 -4.515 0.113 -1.685
23I C51 C CH1 0.000 -5.995 -0.325 -0.229
23I H51 H H 0.000 -6.228 -1.276 0.270
23I C52 C CH3 0.000 -5.962 0.786 0.810
23I H523 H H 0.000 -5.736 1.705 0.337
23I H522 H H 0.000 -6.907 0.854 1.283
23I H521 H H 0.000 -5.220 0.569 1.534
23I C53 C CH3 0.000 -7.039 -0.060 -1.304
23I H533 H H 0.000 -6.820 0.855 -1.791
23I H532 H H 0.000 -7.026 -0.848 -2.011
23I H531 H H 0.000 -7.998 -0.001 -0.858
23I O4 O O 0.000 -3.767 -1.928 0.657
23I C38 C CH1 0.000 0.730 -2.200 0.715
23I H38 H H 0.000 0.636 -3.169 0.205
23I C39 C CH3 0.000 0.322 -2.374 2.181
23I H393 H H 0.000 0.055 -3.384 2.357
23I H392 H H 0.000 1.133 -2.109 2.808
23I H391 H H 0.000 -0.507 -1.749 2.395
23I C37 C CH2 0.000 2.197 -1.734 0.626
23I H371 H H 0.000 2.278 -0.793 1.175
23I H372 H H 0.000 2.425 -1.560 -0.427
23I C32 C CH1 0.000 3.192 -2.756 1.206
23I H32 H H 0.000 2.925 -2.932 2.258
23I O31 O OH1 0.000 4.512 -2.208 1.171
23I HO31 H H 0.000 4.482 -1.321 0.786
23I C31 C CH1 0.000 3.221 -4.123 0.485
23I H31 H H 0.000 2.228 -4.578 0.601
23I C33 C CH2 0.000 4.246 -5.087 1.110
23I H331 H H 0.000 3.974 -5.194 2.162
23I H332 H H 0.000 5.221 -4.600 1.035
23I C34 C CH1 0.000 4.314 -6.482 0.449
23I H34 H H 0.000 5.019 -7.102 1.020
23I C36 C CH3 0.000 4.791 -6.420 -1.002
23I H363 H H 0.000 5.794 -6.080 -1.031
23I H362 H H 0.000 4.735 -7.386 -1.435
23I H361 H H 0.000 4.177 -5.753 -1.550
23I C35 C CH3 0.000 2.933 -7.145 0.505
23I H353 H H 0.000 2.988 -8.114 0.081
23I H352 H H 0.000 2.616 -7.219 1.513
23I H351 H H 0.000 2.237 -6.561 -0.040
23I N3 N NH1 0.000 3.462 -3.960 -0.932
23I HN3 H H 0.000 4.344 -3.572 -1.235
23I C22 C C 0.000 2.525 -4.316 -1.888
23I O22 O O 0.000 1.421 -4.796 -1.647
23I C27 C CR6 0.000 2.935 -4.112 -3.302
23I C26 C CR16 0.000 2.374 -4.907 -4.280
23I H26 H H 0.000 1.648 -5.668 -4.021
23I C25 C CR6 0.000 2.757 -4.713 -5.607
23I C24 C CR16 0.000 3.692 -3.730 -5.927
23I H24 H H 0.000 3.990 -3.580 -6.957
23I N22 N NT 0.000 2.191 -5.523 -6.638
23I C29 C CH3 0.000 2.404 -6.996 -6.551
23I H293 H H 0.000 2.627 -7.383 -7.514
23I H292 H H 0.000 3.212 -7.203 -5.896
23I H291 H H 0.000 1.526 -7.464 -6.182
23I S2 S ST 0.000 0.727 -4.971 -7.368
23I O23 O OS 0.000 0.587 -5.569 -8.683
23I O24 O OS 0.000 0.602 -3.535 -7.204
23I C20 C CH3 0.000 -0.496 -5.735 -6.323
23I H203 H H 0.000 -0.059 -6.063 -5.406
23I H202 H H 0.000 -1.279 -5.047 -6.091
23I H201 H H 0.000 -0.931 -6.582 -6.806
23I C28 C CR16 0.000 3.860 -3.132 -3.591
23I H28 H H 0.000 4.283 -2.523 -2.802
23I C23 C CR6 0.000 4.244 -2.938 -4.919
23I C21 C C 0.000 5.219 -1.912 -5.252
23I O21 O O 0.000 5.921 -2.016 -6.274
23I N21 N NH1 0.000 5.305 -0.813 -4.389
23I HN21 H H 0.000 4.704 -0.795 -3.578
23I C17 C CH1 0.000 6.207 0.297 -4.597
23I H17 H H 0.000 6.342 0.414 -5.682
23I C18 C CH3 0.000 7.574 -0.018 -3.995
23I H183 H H 0.000 8.284 -0.136 -4.772
23I H182 H H 0.000 7.874 0.777 -3.362
23I H181 H H 0.000 7.516 -0.913 -3.432
23I C16 C CR6 0.000 5.623 1.590 -4.069
23I C11 C CR16 0.000 4.828 1.559 -2.936
23I H11 H H 0.000 4.626 0.622 -2.434
23I C15 C CR16 0.000 5.897 2.774 -4.731
23I H15 H H 0.000 6.521 2.776 -5.616
23I C14 C CR16 0.000 5.359 3.966 -4.244
23I H14 H H 0.000 5.565 4.900 -4.751
23I C13 C CR16 0.000 4.556 3.954 -3.104
23I H13 H H 0.000 4.138 4.879 -2.726
23I C12 C CR16 0.000 4.291 2.751 -2.450
23I H12 H H 0.000 3.667 2.742 -1.565
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
23I O32 n/a C30 START
23I C30 O32 C38 .
23I N4 C30 C41 .
23I HN4 N4 . .
23I C41 N4 C45 .
23I H41 C41 . .
23I C42 C41 C43 .
23I H42 C42 . .
23I C44 C42 H441 .
23I H443 C44 . .
23I H442 C44 . .
23I H441 C44 . .
23I C43 C42 H431 .
23I H433 C43 . .
23I H432 C43 . .
23I H431 C43 . .
23I C45 C41 O4 .
23I N5 C45 C51 .
23I HN5 N5 . .
23I C51 N5 C53 .
23I H51 C51 . .
23I C52 C51 H521 .
23I H523 C52 . .
23I H522 C52 . .
23I H521 C52 . .
23I C53 C51 H531 .
23I H533 C53 . .
23I H532 C53 . .
23I H531 C53 . .
23I O4 C45 . .
23I C38 C30 C37 .
23I H38 C38 . .
23I C39 C38 H391 .
23I H393 C39 . .
23I H392 C39 . .
23I H391 C39 . .
23I C37 C38 C32 .
23I H371 C37 . .
23I H372 C37 . .
23I C32 C37 C31 .
23I H32 C32 . .
23I O31 C32 HO31 .
23I HO31 O31 . .
23I C31 C32 N3 .
23I H31 C31 . .
23I C33 C31 C34 .
23I H331 C33 . .
23I H332 C33 . .
23I C34 C33 C35 .
23I H34 C34 . .
23I C36 C34 H361 .
23I H363 C36 . .
23I H362 C36 . .
23I H361 C36 . .
23I C35 C34 H351 .
23I H353 C35 . .
23I H352 C35 . .
23I H351 C35 . .
23I N3 C31 C22 .
23I HN3 N3 . .
23I C22 N3 C27 .
23I O22 C22 . .
23I C27 C22 C28 .
23I C26 C27 C25 .
23I H26 C26 . .
23I C25 C26 N22 .
23I C24 C25 H24 .
23I H24 C24 . .
23I N22 C25 S2 .
23I C29 N22 H291 .
23I H293 C29 . .
23I H292 C29 . .
23I H291 C29 . .
23I S2 N22 C20 .
23I O23 S2 . .
23I O24 S2 . .
23I C20 S2 H201 .
23I H203 C20 . .
23I H202 C20 . .
23I H201 C20 . .
23I C28 C27 C23 .
23I H28 C28 . .
23I C23 C28 C21 .
23I C21 C23 N21 .
23I O21 C21 . .
23I N21 C21 C17 .
23I HN21 N21 . .
23I C17 N21 C16 .
23I H17 C17 . .
23I C18 C17 H181 .
23I H183 C18 . .
23I H182 C18 . .
23I H181 C18 . .
23I C16 C17 C15 .
23I C11 C16 H11 .
23I H11 C11 . .
23I C15 C16 C14 .
23I H15 C15 . .
23I C14 C15 C13 .
23I H14 C14 . .
23I C13 C14 C12 .
23I H13 C13 . .
23I C12 C13 H12 .
23I H12 C12 . END
23I C11 C12 . ADD
23I C24 C23 . 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
23I O4 C45 double 1.220 0.020
23I C11 C16 double 1.390 0.020
23I C11 C12 single 1.390 0.020
23I H11 C11 single 1.083 0.020
23I C12 C13 double 1.390 0.020
23I H12 C12 single 1.083 0.020
23I C13 C14 single 1.390 0.020
23I H13 C13 single 1.083 0.020
23I C14 C15 double 1.390 0.020
23I H14 C14 single 1.083 0.020
23I C15 C16 single 1.390 0.020
23I H15 C15 single 1.083 0.020
23I C16 C17 single 1.480 0.020
23I C20 S2 single 1.662 0.020
23I H201 C20 single 1.059 0.020
23I H202 C20 single 1.059 0.020
23I H203 C20 single 1.059 0.020
23I C21 C23 single 1.500 0.020
23I O21 C21 double 1.220 0.020
23I N21 C21 single 1.330 0.020
23I O22 C22 double 1.220 0.020
23I C27 C22 single 1.500 0.020
23I C22 N3 single 1.330 0.020
23I C24 C25 single 1.390 0.020
23I C24 C23 double 1.390 0.020
23I H24 C24 single 1.083 0.020
23I C26 C27 single 1.390 0.020
23I C28 C27 double 1.390 0.020
23I C30 O32 double 1.220 0.020
23I C38 C30 single 1.500 0.020
23I N4 C30 single 1.330 0.020
23I N3 C31 single 1.450 0.020
23I C31 C32 single 1.524 0.020
23I C33 C31 single 1.524 0.020
23I H31 C31 single 1.099 0.020
23I C32 C37 single 1.524 0.020
23I O31 C32 single 1.432 0.020
23I H32 C32 single 1.099 0.020
23I C34 C33 single 1.524 0.020
23I H331 C33 single 1.092 0.020
23I H332 C33 single 1.092 0.020
23I C36 C34 single 1.524 0.020
23I C35 C34 single 1.524 0.020
23I H34 C34 single 1.099 0.020
23I H351 C35 single 1.059 0.020
23I H352 C35 single 1.059 0.020
23I H353 C35 single 1.059 0.020
23I C17 N21 single 1.450 0.020
23I C18 C17 single 1.524 0.020
23I H17 C17 single 1.099 0.020
23I H181 C18 single 1.059 0.020
23I H182 C18 single 1.059 0.020
23I H183 C18 single 1.059 0.020
23I HN21 N21 single 1.010 0.020
23I C23 C28 single 1.390 0.020
23I N22 C25 single 1.405 0.020
23I C25 C26 double 1.390 0.020
23I H26 C26 single 1.083 0.020
23I H28 C28 single 1.083 0.020
23I C29 N22 single 1.469 0.020
23I S2 N22 single 1.610 0.020
23I H291 C29 single 1.059 0.020
23I H292 C29 single 1.059 0.020
23I H293 C29 single 1.059 0.020
23I O23 S2 double 1.436 0.020
23I O24 S2 double 1.436 0.020
23I HN3 N3 single 1.010 0.020
23I H361 C36 single 1.059 0.020
23I H362 C36 single 1.059 0.020
23I H363 C36 single 1.059 0.020
23I C37 C38 single 1.524 0.020
23I H371 C37 single 1.092 0.020
23I H372 C37 single 1.092 0.020
23I C39 C38 single 1.524 0.020
23I H38 C38 single 1.099 0.020
23I H391 C39 single 1.059 0.020
23I H392 C39 single 1.059 0.020
23I H393 C39 single 1.059 0.020
23I HO31 O31 single 0.967 0.020
23I C41 N4 single 1.450 0.020
23I HN4 N4 single 1.010 0.020
23I C45 C41 single 1.500 0.020
23I C42 C41 single 1.524 0.020
23I H41 C41 single 1.099 0.020
23I C43 C42 single 1.524 0.020
23I C44 C42 single 1.524 0.020
23I H42 C42 single 1.099 0.020
23I H431 C43 single 1.059 0.020
23I H432 C43 single 1.059 0.020
23I H433 C43 single 1.059 0.020
23I H441 C44 single 1.059 0.020
23I H442 C44 single 1.059 0.020
23I H443 C44 single 1.059 0.020
23I N5 C45 single 1.330 0.020
23I C51 N5 single 1.450 0.020
23I HN5 N5 single 1.010 0.020
23I C52 C51 single 1.524 0.020
23I C53 C51 single 1.524 0.020
23I H51 C51 single 1.099 0.020
23I H531 C53 single 1.059 0.020
23I H532 C53 single 1.059 0.020
23I H533 C53 single 1.059 0.020
23I H521 C52 single 1.059 0.020
23I H522 C52 single 1.059 0.020
23I H523 C52 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
23I O32 C30 N4 123.000 3.000
23I O32 C30 C38 120.500 3.000
23I N4 C30 C38 116.500 3.000
23I C30 N4 HN4 120.000 3.000
23I C30 N4 C41 121.500 3.000
23I HN4 N4 C41 118.500 3.000
23I N4 C41 H41 108.550 3.000
23I N4 C41 C42 110.000 3.000
23I N4 C41 C45 111.600 3.000
23I H41 C41 C42 108.340 3.000
23I H41 C41 C45 108.810 3.000
23I C42 C41 C45 109.470 3.000
23I C41 C42 H42 108.340 3.000
23I C41 C42 C44 111.000 3.000
23I C41 C42 C43 111.000 3.000
23I H42 C42 C44 108.340 3.000
23I H42 C42 C43 108.340 3.000
23I C44 C42 C43 111.000 3.000
23I C42 C44 H443 109.470 3.000
23I C42 C44 H442 109.470 3.000
23I C42 C44 H441 109.470 3.000
23I H443 C44 H442 109.470 3.000
23I H443 C44 H441 109.470 3.000
23I H442 C44 H441 109.470 3.000
23I C42 C43 H433 109.470 3.000
23I C42 C43 H432 109.470 3.000
23I C42 C43 H431 109.470 3.000
23I H433 C43 H432 109.470 3.000
23I H433 C43 H431 109.470 3.000
23I H432 C43 H431 109.470 3.000
23I C41 C45 N5 116.500 3.000
23I C41 C45 O4 120.500 3.000
23I N5 C45 O4 123.000 3.000
23I C45 N5 HN5 120.000 3.000
23I C45 N5 C51 121.500 3.000
23I HN5 N5 C51 118.500 3.000
23I N5 C51 H51 108.550 3.000
23I N5 C51 C52 110.000 3.000
23I N5 C51 C53 110.000 3.000
23I H51 C51 C52 108.340 3.000
23I H51 C51 C53 108.340 3.000
23I C52 C51 C53 111.000 3.000
23I C51 C52 H523 109.470 3.000
23I C51 C52 H522 109.470 3.000
23I C51 C52 H521 109.470 3.000
23I H523 C52 H522 109.470 3.000
23I H523 C52 H521 109.470 3.000
23I H522 C52 H521 109.470 3.000
23I C51 C53 H533 109.470 3.000
23I C51 C53 H532 109.470 3.000
23I C51 C53 H531 109.470 3.000
23I H533 C53 H532 109.470 3.000
23I H533 C53 H531 109.470 3.000
23I H532 C53 H531 109.470 3.000
23I C30 C38 H38 108.810 3.000
23I C30 C38 C39 109.470 3.000
23I C30 C38 C37 109.470 3.000
23I H38 C38 C39 108.340 3.000
23I H38 C38 C37 108.340 3.000
23I C39 C38 C37 111.000 3.000
23I C38 C39 H393 109.470 3.000
23I C38 C39 H392 109.470 3.000
23I C38 C39 H391 109.470 3.000
23I H393 C39 H392 109.470 3.000
23I H393 C39 H391 109.470 3.000
23I H392 C39 H391 109.470 3.000
23I C38 C37 H371 109.470 3.000
23I C38 C37 H372 109.470 3.000
23I C38 C37 C32 111.000 3.000
23I H371 C37 H372 107.900 3.000
23I H371 C37 C32 109.470 3.000
23I H372 C37 C32 109.470 3.000
23I C37 C32 H32 108.340 3.000
23I C37 C32 O31 109.470 3.000
23I C37 C32 C31 111.000 3.000
23I H32 C32 O31 109.470 3.000
23I H32 C32 C31 108.340 3.000
23I O31 C32 C31 109.470 3.000
23I C32 O31 HO31 109.470 3.000
23I C32 C31 H31 108.340 3.000
23I C32 C31 C33 111.000 3.000
23I C32 C31 N3 110.000 3.000
23I H31 C31 C33 108.340 3.000
23I H31 C31 N3 108.550 3.000
23I C33 C31 N3 110.000 3.000
23I C31 C33 H331 109.470 3.000
23I C31 C33 H332 109.470 3.000
23I C31 C33 C34 111.000 3.000
23I H331 C33 H332 107.900 3.000
23I H331 C33 C34 109.470 3.000
23I H332 C33 C34 109.470 3.000
23I C33 C34 H34 108.340 3.000
23I C33 C34 C36 111.000 3.000
23I C33 C34 C35 111.000 3.000
23I H34 C34 C36 108.340 3.000
23I H34 C34 C35 108.340 3.000
23I C36 C34 C35 111.000 3.000
23I C34 C36 H363 109.470 3.000
23I C34 C36 H362 109.470 3.000
23I C34 C36 H361 109.470 3.000
23I H363 C36 H362 109.470 3.000
23I H363 C36 H361 109.470 3.000
23I H362 C36 H361 109.470 3.000
23I C34 C35 H353 109.470 3.000
23I C34 C35 H352 109.470 3.000
23I C34 C35 H351 109.470 3.000
23I H353 C35 H352 109.470 3.000
23I H353 C35 H351 109.470 3.000
23I H352 C35 H351 109.470 3.000
23I C31 N3 HN3 118.500 3.000
23I C31 N3 C22 121.500 3.000
23I HN3 N3 C22 120.000 3.000
23I N3 C22 O22 123.000 3.000
23I N3 C22 C27 120.000 3.000
23I O22 C22 C27 120.500 3.000
23I C22 C27 C26 120.000 3.000
23I C22 C27 C28 120.000 3.000
23I C26 C27 C28 120.000 3.000
23I C27 C26 H26 120.000 3.000
23I C27 C26 C25 120.000 3.000
23I H26 C26 C25 120.000 3.000
23I C26 C25 C24 120.000 3.000
23I C26 C25 N22 120.000 3.000
23I C24 C25 N22 120.000 3.000
23I C25 C24 H24 120.000 3.000
23I C25 C24 C23 120.000 3.000
23I H24 C24 C23 120.000 3.000
23I C25 N22 C29 109.500 3.000
23I C25 N22 S2 109.500 3.000
23I C29 N22 S2 109.500 3.000
23I N22 C29 H293 109.470 3.000
23I N22 C29 H292 109.470 3.000
23I N22 C29 H291 109.470 3.000
23I H293 C29 H292 109.470 3.000
23I H293 C29 H291 109.470 3.000
23I H292 C29 H291 109.470 3.000
23I N22 S2 O23 109.500 3.000
23I N22 S2 O24 109.500 3.000
23I N22 S2 C20 109.500 3.000
23I O23 S2 O24 109.500 3.000
23I O23 S2 C20 109.500 3.000
23I O24 S2 C20 109.500 3.000
23I S2 C20 H203 109.500 3.000
23I S2 C20 H202 109.500 3.000
23I S2 C20 H201 109.500 3.000
23I H203 C20 H202 109.470 3.000
23I H203 C20 H201 109.470 3.000
23I H202 C20 H201 109.470 3.000
23I C27 C28 H28 120.000 3.000
23I C27 C28 C23 120.000 3.000
23I H28 C28 C23 120.000 3.000
23I C28 C23 C21 120.000 3.000
23I C28 C23 C24 120.000 3.000
23I C21 C23 C24 120.000 3.000
23I C23 C21 O21 120.500 3.000
23I C23 C21 N21 120.000 3.000
23I O21 C21 N21 123.000 3.000
23I C21 N21 HN21 120.000 3.000
23I C21 N21 C17 121.500 3.000
23I HN21 N21 C17 118.500 3.000
23I N21 C17 H17 108.550 3.000
23I N21 C17 C18 110.000 3.000
23I N21 C17 C16 109.470 3.000
23I H17 C17 C18 108.340 3.000
23I H17 C17 C16 109.470 3.000
23I C18 C17 C16 109.470 3.000
23I C17 C18 H183 109.470 3.000
23I C17 C18 H182 109.470 3.000
23I C17 C18 H181 109.470 3.000
23I H183 C18 H182 109.470 3.000
23I H183 C18 H181 109.470 3.000
23I H182 C18 H181 109.470 3.000
23I C17 C16 C11 120.000 3.000
23I C17 C16 C15 120.000 3.000
23I C11 C16 C15 120.000 3.000
23I C16 C11 H11 120.000 3.000
23I C16 C11 C12 120.000 3.000
23I H11 C11 C12 120.000 3.000
23I C16 C15 H15 120.000 3.000
23I C16 C15 C14 120.000 3.000
23I H15 C15 C14 120.000 3.000
23I C15 C14 H14 120.000 3.000
23I C15 C14 C13 120.000 3.000
23I H14 C14 C13 120.000 3.000
23I C14 C13 H13 120.000 3.000
23I C14 C13 C12 120.000 3.000
23I H13 C13 C12 120.000 3.000
23I C13 C12 H12 120.000 3.000
23I C13 C12 C11 120.000 3.000
23I H12 C12 C11 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
23I CONST_1 O32 C30 N4 C41 0.000 0.000 0
23I var_1 C30 N4 C41 C45 -115.078 20.000 3
23I var_2 N4 C41 C42 C43 -58.883 20.000 3
23I var_3 C41 C42 C44 H441 55.896 20.000 3
23I var_4 C41 C42 C43 H431 -58.165 20.000 3
23I var_5 N4 C41 C45 O4 -6.012 20.000 3
23I CONST_2 C41 C45 N5 C51 180.000 0.000 0
23I var_6 C45 N5 C51 C53 -149.051 20.000 3
23I var_7 N5 C51 C52 H521 -58.949 20.000 3
23I var_8 N5 C51 C53 H531 179.072 20.000 3
23I var_9 O32 C30 C38 C37 -29.082 20.000 3
23I var_10 C30 C38 C39 H391 -1.437 20.000 3
23I var_11 C30 C38 C37 C32 -176.652 20.000 3
23I var_12 C38 C37 C32 C31 62.204 20.000 3
23I var_13 C37 C32 O31 HO31 -0.393 20.000 1
23I var_14 C37 C32 C31 N3 54.631 20.000 3
23I var_15 C32 C31 C33 C34 179.169 20.000 3
23I var_16 C31 C33 C34 C35 -57.824 20.000 3
23I var_17 C33 C34 C36 H361 -54.842 20.000 3
23I var_18 C33 C34 C35 H351 61.898 20.000 3
23I var_19 C32 C31 N3 C22 -115.883 20.000 3
23I CONST_3 C31 N3 C22 C27 180.000 0.000 0
23I var_20 N3 C22 C27 C28 -27.135 20.000 1
23I CONST_4 C22 C27 C26 C25 180.000 0.000 0
23I CONST_5 C27 C26 C25 N22 180.000 0.000 0
23I CONST_6 C26 C25 C24 C23 0.000 0.000 0
23I CONST_7 C25 C24 C23 C28 0.000 0.000 0
23I var_21 C26 C25 N22 S2 88.803 20.000 1
23I var_22 C25 N22 C29 H291 101.780 20.000 1
23I var_23 C25 N22 S2 C20 -90.065 20.000 1
23I var_24 N22 S2 C20 H201 -103.430 20.000 1
23I CONST_8 C22 C27 C28 C23 180.000 0.000 0
23I CONST_9 C27 C28 C23 C21 180.000 0.000 0
23I var_25 C28 C23 C21 N21 -27.031 20.000 1
23I CONST_10 C23 C21 N21 C17 180.000 0.000 0
23I var_26 C21 N21 C17 C16 148.339 20.000 3
23I var_27 N21 C17 C18 H181 -8.563 20.000 3
23I var_28 N21 C17 C16 C15 -145.699 20.000 1
23I CONST_11 C17 C16 C11 C12 180.000 0.000 0
23I CONST_12 C16 C11 C12 C13 0.000 0.000 0
23I CONST_13 C17 C16 C15 C14 180.000 0.000 0
23I CONST_14 C16 C15 C14 C13 0.000 0.000 0
23I CONST_15 C15 C14 C13 C12 0.000 0.000 0
23I CONST_16 C14 C13 C12 C11 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
23I chir_01 C31 C32 C33 N3 positiv
23I chir_02 C32 C31 C37 O31 positiv
23I chir_03 C34 C33 C35 C36 negativ
23I chir_04 C17 C16 C18 N21 negativ
23I chir_05 N22 C25 C29 S2 negativ
23I chir_06 S2 C20 N22 O23 negativ
23I chir_07 C38 C30 C37 C39 negativ
23I chir_08 C41 N4 C42 C45 negativ
23I chir_09 C42 C41 C43 C44 negativ
23I chir_10 C51 N5 C53 C52 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
23I plan-1 C11 0.020
23I plan-1 C12 0.020
23I plan-1 C16 0.020
23I plan-1 H11 0.020
23I plan-1 C13 0.020
23I plan-1 C14 0.020
23I plan-1 C15 0.020
23I plan-1 H12 0.020
23I plan-1 H13 0.020
23I plan-1 H14 0.020
23I plan-1 H15 0.020
23I plan-1 C17 0.020
23I plan-2 C21 0.020
23I plan-2 N21 0.020
23I plan-2 O21 0.020
23I plan-2 C23 0.020
23I plan-2 HN21 0.020
23I plan-3 C22 0.020
23I plan-3 C27 0.020
23I plan-3 O22 0.020
23I plan-3 N3 0.020
23I plan-3 HN3 0.020
23I plan-4 C24 0.020
23I plan-4 C23 0.020
23I plan-4 C25 0.020
23I plan-4 H24 0.020
23I plan-4 C27 0.020
23I plan-4 C26 0.020
23I plan-4 C28 0.020
23I plan-4 C22 0.020
23I plan-4 C21 0.020
23I plan-4 N22 0.020
23I plan-4 H26 0.020
23I plan-4 H28 0.020
23I plan-5 C30 0.020
23I plan-5 C38 0.020
23I plan-5 O32 0.020
23I plan-5 N4 0.020
23I plan-5 HN4 0.020
23I plan-6 N21 0.020
23I plan-6 C21 0.020
23I plan-6 C17 0.020
23I plan-6 HN21 0.020
23I plan-7 N3 0.020
23I plan-7 C22 0.020
23I plan-7 C31 0.020
23I plan-7 HN3 0.020
23I plan-8 N4 0.020
23I plan-8 C30 0.020
23I plan-8 C41 0.020
23I plan-8 HN4 0.020
23I plan-9 C45 0.020
23I plan-9 O4 0.020
23I plan-9 C41 0.020
23I plan-9 N5 0.020
23I plan-9 HN5 0.020
23I plan-10 N5 0.020
23I plan-10 C45 0.020
23I plan-10 C51 0.020
23I plan-10 HN5 0.020
# ------------------------------------------------------
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