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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
CTY CTY 'CLARITHROMYCIN ' non-polymer 121 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTY
#
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
CTY O1 O O -0.500 0.000 0.000 0.000
CTY C1 C C 0.000 -1.149 0.489 0.079
CTY O2 O O2 -0.500 -1.457 1.556 0.656
CTY C13 C CH1 0.000 -0.440 2.415 1.363
CTY H13 H H 0.000 0.504 2.299 0.813
CTY C36 C CH2 0.000 -0.210 1.826 2.751
CTY H361 H H 0.000 -1.131 1.920 3.329
CTY H362 H H 0.000 0.586 2.389 3.243
CTY C37 C CH3 0.000 0.182 0.371 2.661
CTY H373 H H 0.000 1.073 0.282 2.097
CTY H372 H H 0.000 0.340 -0.012 3.635
CTY H371 H H 0.000 -0.593 -0.173 2.188
CTY C12 C CT 0.000 -0.821 3.924 1.278
CTY C35 C CH3 0.000 0.175 4.800 2.044
CTY H353 H H 0.000 0.953 4.195 2.433
CTY H352 H H 0.000 0.587 5.524 1.389
CTY H351 H H 0.000 -0.322 5.289 2.841
CTY O13 O OH1 0.000 -0.625 4.231 -0.128
CTY HO13 H H 0.000 0.277 3.997 -0.390
CTY C11 C CH1 0.000 -2.315 4.270 1.575
CTY H11 H H 0.000 -2.936 3.575 0.993
CTY O12 O OH1 0.000 -2.588 5.597 1.094
CTY HO12 H H 0.000 -1.795 6.144 1.187
CTY C2 C CH1 0.000 -2.371 -0.150 -0.556
CTY H2 H H 0.000 -2.085 -1.155 -0.897
CTY C30 C CH3 0.000 -2.771 0.665 -1.790
CTY H303 H H 0.000 -2.469 0.152 -2.667
CTY H302 H H 0.000 -3.823 0.795 -1.803
CTY H301 H H 0.000 -2.300 1.613 -1.757
CTY C3 C CH1 0.000 -3.550 -0.306 0.434
CTY H3 H H 0.000 -3.908 0.704 0.681
CTY O3 O O2 0.000 -4.622 -0.995 -0.212
CTY C14 C CH1 0.000 -5.442 -0.095 -0.952
CTY H14 H H 0.000 -5.012 0.911 -0.845
CTY O4 O O2 0.000 -6.781 -0.047 -0.461
CTY C18 C CH1 0.000 -7.498 -1.275 -0.612
CTY H18 H H 0.000 -6.974 -2.069 -0.062
CTY C21 C CH3 0.000 -8.881 -1.067 0.002
CTY H213 H H 0.000 -9.625 -1.278 -0.722
CTY H212 H H 0.000 -9.001 -1.717 0.830
CTY H211 H H 0.000 -8.978 -0.063 0.325
CTY C17 C CH1 0.000 -7.591 -1.664 -2.094
CTY H17 H H 0.000 -8.175 -0.895 -2.618
CTY O6 O OH1 0.000 -8.278 -2.906 -2.208
CTY HO6 H H 0.000 -8.350 -3.314 -1.335
CTY C16 C CT 0.000 -6.196 -1.745 -2.748
CTY C19 C CH3 0.000 -6.288 -1.958 -4.261
CTY H193 H H 0.000 -5.313 -1.979 -4.676
CTY H192 H H 0.000 -6.775 -2.877 -4.460
CTY H191 H H 0.000 -6.839 -1.166 -4.698
CTY O5 O O2 0.000 -5.479 -2.871 -2.232
CTY C20 C CH3 0.000 -4.193 -2.971 -2.820
CTY H203 H H 0.000 -4.289 -2.980 -3.874
CTY H202 H H 0.000 -3.607 -2.141 -2.524
CTY H201 H H 0.000 -3.729 -3.866 -2.498
CTY C15 C CH2 0.000 -5.412 -0.457 -2.441
CTY H152 H H 0.000 -5.856 0.354 -3.022
CTY H151 H H 0.000 -4.379 -0.609 -2.759
CTY C4 C CH1 0.000 -3.204 -1.018 1.771
CTY H4 H H 0.000 -2.414 -0.428 2.258
CTY C31 C CH3 0.000 -2.634 -2.431 1.529
CTY H313 H H 0.000 -1.693 -2.524 2.008
CTY H312 H H 0.000 -3.300 -3.157 1.921
CTY H311 H H 0.000 -2.513 -2.594 0.488
CTY C5 C CH1 0.000 -4.400 -1.103 2.774
CTY H5 H H 0.000 -5.149 -1.785 2.346
CTY C6 C CT 0.000 -5.129 0.226 3.158
CTY C32 C CH3 0.000 -6.141 -0.050 4.288
CTY H323 H H 0.000 -6.122 -1.079 4.541
CTY H322 H H 0.000 -5.887 0.525 5.143
CTY H321 H H 0.000 -7.116 0.214 3.966
CTY O10 O O2 0.000 -5.883 0.695 2.038
CTY C38 C CH3 0.000 -6.820 -0.278 1.608
CTY H383 H H 0.000 -7.446 0.142 0.865
CTY H382 H H 0.000 -6.304 -1.110 1.207
CTY H381 H H 0.000 -7.407 -0.589 2.432
CTY C7 C CH2 0.000 -4.132 1.340 3.568
CTY H71 H H 0.000 -3.462 1.484 2.718
CTY H72 H H 0.000 -3.563 0.949 4.415
CTY C8 C CH1 0.000 -4.773 2.690 3.955
CTY H8 H H 0.000 -5.857 2.593 3.803
CTY C33 C CH3 0.000 -4.549 3.025 5.427
CTY H333 H H 0.000 -4.005 2.242 5.889
CTY H332 H H 0.000 -4.001 3.928 5.505
CTY H331 H H 0.000 -5.484 3.137 5.911
CTY C9 C C 0.000 -4.288 3.833 3.060
CTY O11 O O 0.000 -5.099 4.460 2.374
CTY C10 C CH1 0.000 -2.795 4.201 3.049
CTY H10 H H 0.000 -2.234 3.409 3.565
CTY C34 C CH3 0.000 -2.641 5.505 3.838
CTY H343 H H 0.000 -3.326 6.226 3.471
CTY H342 H H 0.000 -2.836 5.325 4.864
CTY H341 H H 0.000 -1.652 5.872 3.728
CTY O7 O O2 0.000 -3.915 -1.690 3.990
CTY C22 C CH1 0.000 -4.547 -2.945 4.242
CTY H22 H H 0.000 -4.796 -3.427 3.286
CTY O9 O O2 0.000 -5.739 -2.740 4.996
CTY C26 C CH1 0.000 -6.430 -3.960 5.275
CTY H26 H H 0.000 -6.655 -4.476 4.332
CTY C27 C CH3 0.000 -7.730 -3.607 5.983
CTY H273 H H 0.000 -7.616 -2.685 6.491
CTY H272 H H 0.000 -8.508 -3.523 5.269
CTY H271 H H 0.000 -7.971 -4.367 6.679
CTY C25 C CH2 0.000 -5.554 -4.858 6.150
CTY H251 H H 0.000 -6.077 -5.800 6.329
CTY H252 H H 0.000 -5.371 -4.358 7.103
CTY C24 C CH1 0.000 -4.220 -5.138 5.453
CTY H24 H H 0.000 -4.411 -5.751 4.561
CTY N1 N NT 0.000 -3.344 -5.886 6.356
CTY C29 C CH3 0.000 -2.086 -6.214 5.688
CTY H293 H H 0.000 -2.275 -6.429 4.669
CTY H292 H H 0.000 -1.424 -5.391 5.760
CTY H291 H H 0.000 -1.651 -7.059 6.154
CTY C28 C CH3 0.000 -3.092 -5.117 7.574
CTY H283 H H 0.000 -3.617 -4.199 7.525
CTY H282 H H 0.000 -3.423 -5.670 8.414
CTY H281 H H 0.000 -2.054 -4.927 7.662
CTY C23 C CH1 0.000 -3.558 -3.825 5.014
CTY H23 H H 0.000 -3.204 -3.282 5.902
CTY O8 O OH1 0.000 -2.452 -4.100 4.157
CTY HO8 H H 0.000 -2.043 -3.268 3.883
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
CTY O1 n/a C1 START
CTY C1 O1 C2 .
CTY O2 C1 C13 .
CTY C13 O2 C12 .
CTY H13 C13 . .
CTY C36 C13 C37 .
CTY H361 C36 . .
CTY H362 C36 . .
CTY C37 C36 H371 .
CTY H373 C37 . .
CTY H372 C37 . .
CTY H371 C37 . .
CTY C12 C13 C11 .
CTY C35 C12 H351 .
CTY H353 C35 . .
CTY H352 C35 . .
CTY H351 C35 . .
CTY O13 C12 HO13 .
CTY HO13 O13 . .
CTY C11 C12 O12 .
CTY H11 C11 . .
CTY O12 C11 HO12 .
CTY HO12 O12 . .
CTY C2 C1 C3 .
CTY H2 C2 . .
CTY C30 C2 H301 .
CTY H303 C30 . .
CTY H302 C30 . .
CTY H301 C30 . .
CTY C3 C2 C4 .
CTY H3 C3 . .
CTY O3 C3 C14 .
CTY C14 O3 O4 .
CTY H14 C14 . .
CTY O4 C14 C18 .
CTY C18 O4 C17 .
CTY H18 C18 . .
CTY C21 C18 H211 .
CTY H213 C21 . .
CTY H212 C21 . .
CTY H211 C21 . .
CTY C17 C18 C16 .
CTY H17 C17 . .
CTY O6 C17 HO6 .
CTY HO6 O6 . .
CTY C16 C17 C15 .
CTY C19 C16 H191 .
CTY H193 C19 . .
CTY H192 C19 . .
CTY H191 C19 . .
CTY O5 C16 C20 .
CTY C20 O5 H201 .
CTY H203 C20 . .
CTY H202 C20 . .
CTY H201 C20 . .
CTY C15 C16 H151 .
CTY H152 C15 . .
CTY H151 C15 . .
CTY C4 C3 C5 .
CTY H4 C4 . .
CTY C31 C4 H311 .
CTY H313 C31 . .
CTY H312 C31 . .
CTY H311 C31 . .
CTY C5 C4 O7 .
CTY H5 C5 . .
CTY C6 C5 C7 .
CTY C32 C6 H321 .
CTY H323 C32 . .
CTY H322 C32 . .
CTY H321 C32 . .
CTY O10 C6 C38 .
CTY C38 O10 H381 .
CTY H383 C38 . .
CTY H382 C38 . .
CTY H381 C38 . .
CTY C7 C6 C8 .
CTY H71 C7 . .
CTY H72 C7 . .
CTY C8 C7 C9 .
CTY H8 C8 . .
CTY C33 C8 H331 .
CTY H333 C33 . .
CTY H332 C33 . .
CTY H331 C33 . .
CTY C9 C8 C10 .
CTY O11 C9 . .
CTY C10 C9 C34 .
CTY H10 C10 . .
CTY C34 C10 H341 .
CTY H343 C34 . .
CTY H342 C34 . .
CTY H341 C34 . .
CTY O7 C5 C22 .
CTY C22 O7 O9 .
CTY H22 C22 . .
CTY O9 C22 C26 .
CTY C26 O9 C25 .
CTY H26 C26 . .
CTY C27 C26 H271 .
CTY H273 C27 . .
CTY H272 C27 . .
CTY H271 C27 . .
CTY C25 C26 C24 .
CTY H251 C25 . .
CTY H252 C25 . .
CTY C24 C25 C23 .
CTY H24 C24 . .
CTY N1 C24 C28 .
CTY C29 N1 H291 .
CTY H293 C29 . .
CTY H292 C29 . .
CTY H291 C29 . .
CTY C28 N1 H281 .
CTY H283 C28 . .
CTY H282 C28 . .
CTY H281 C28 . .
CTY C23 C24 O8 .
CTY H23 C23 . .
CTY O8 C23 HO8 .
CTY HO8 O8 . END
CTY C10 C11 . ADD
CTY C22 C23 . ADD
CTY C14 C15 . 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
CTY C10 C11 single 1.524 0.020
CTY C10 C9 single 1.500 0.020
CTY C34 C10 single 1.524 0.020
CTY H10 C10 single 1.099 0.020
CTY C11 C12 single 1.524 0.020
CTY O12 C11 single 1.432 0.020
CTY H11 C11 single 1.099 0.020
CTY C12 C13 single 1.524 0.020
CTY C35 C12 single 1.524 0.020
CTY O13 C12 single 1.432 0.020
CTY C13 O2 single 1.426 0.020
CTY C36 C13 single 1.524 0.020
CTY H13 C13 single 1.099 0.020
CTY O2 C1 deloc 1.454 0.020
CTY C3 C2 single 1.524 0.020
CTY C2 C1 single 1.500 0.020
CTY C30 C2 single 1.524 0.020
CTY H2 C2 single 1.099 0.020
CTY C4 C3 single 1.524 0.020
CTY O3 C3 single 1.426 0.020
CTY H3 C3 single 1.099 0.020
CTY C5 C4 single 1.524 0.020
CTY C31 C4 single 1.524 0.020
CTY H4 C4 single 1.099 0.020
CTY C6 C5 single 1.524 0.020
CTY O7 C5 single 1.426 0.020
CTY H5 C5 single 1.099 0.020
CTY C7 C6 single 1.524 0.020
CTY C32 C6 single 1.524 0.020
CTY O10 C6 single 1.426 0.020
CTY C8 C7 single 1.524 0.020
CTY H71 C7 single 1.092 0.020
CTY H72 C7 single 1.092 0.020
CTY C9 C8 single 1.500 0.020
CTY C33 C8 single 1.524 0.020
CTY H8 C8 single 1.099 0.020
CTY O11 C9 double 1.220 0.020
CTY C1 O1 deloc 1.220 0.020
CTY C14 O3 single 1.426 0.020
CTY C22 O7 single 1.426 0.020
CTY H341 C34 single 1.059 0.020
CTY H342 C34 single 1.059 0.020
CTY H343 C34 single 1.059 0.020
CTY H331 C33 single 1.059 0.020
CTY H332 C33 single 1.059 0.020
CTY H333 C33 single 1.059 0.020
CTY H351 C35 single 1.059 0.020
CTY H352 C35 single 1.059 0.020
CTY H353 C35 single 1.059 0.020
CTY HO12 O12 single 0.967 0.020
CTY HO13 O13 single 0.967 0.020
CTY C37 C36 single 1.513 0.020
CTY H361 C36 single 1.092 0.020
CTY H362 C36 single 1.092 0.020
CTY H301 C30 single 1.059 0.020
CTY H302 C30 single 1.059 0.020
CTY H303 C30 single 1.059 0.020
CTY H321 C32 single 1.059 0.020
CTY H322 C32 single 1.059 0.020
CTY H323 C32 single 1.059 0.020
CTY C38 O10 single 1.426 0.020
CTY C22 C23 single 1.524 0.020
CTY O9 C22 single 1.426 0.020
CTY H22 C22 single 1.099 0.020
CTY C23 C24 single 1.524 0.020
CTY O8 C23 single 1.432 0.020
CTY H23 C23 single 1.099 0.020
CTY C24 C25 single 1.524 0.020
CTY N1 C24 single 1.469 0.020
CTY H24 C24 single 1.099 0.020
CTY C25 C26 single 1.524 0.020
CTY H251 C25 single 1.092 0.020
CTY H252 C25 single 1.092 0.020
CTY C26 O9 single 1.426 0.020
CTY C27 C26 single 1.524 0.020
CTY H26 C26 single 1.099 0.020
CTY C28 N1 single 1.469 0.020
CTY C29 N1 single 1.469 0.020
CTY H271 C27 single 1.059 0.020
CTY H272 C27 single 1.059 0.020
CTY H273 C27 single 1.059 0.020
CTY HO8 O8 single 0.967 0.020
CTY H281 C28 single 1.059 0.020
CTY H282 C28 single 1.059 0.020
CTY H283 C28 single 1.059 0.020
CTY C14 C15 single 1.524 0.020
CTY O4 C14 single 1.426 0.020
CTY H14 C14 single 1.099 0.020
CTY C15 C16 single 1.524 0.020
CTY H151 C15 single 1.092 0.020
CTY H152 C15 single 1.092 0.020
CTY C16 C17 single 1.524 0.020
CTY O5 C16 single 1.426 0.020
CTY C19 C16 single 1.524 0.020
CTY C17 C18 single 1.524 0.020
CTY O6 C17 single 1.432 0.020
CTY H17 C17 single 1.099 0.020
CTY C18 O4 single 1.426 0.020
CTY C21 C18 single 1.524 0.020
CTY H18 C18 single 1.099 0.020
CTY C20 O5 single 1.426 0.020
CTY HO6 O6 single 0.967 0.020
CTY H201 C20 single 1.059 0.020
CTY H202 C20 single 1.059 0.020
CTY H203 C20 single 1.059 0.020
CTY H291 C29 single 1.059 0.020
CTY H292 C29 single 1.059 0.020
CTY H293 C29 single 1.059 0.020
CTY H211 C21 single 1.059 0.020
CTY H212 C21 single 1.059 0.020
CTY H213 C21 single 1.059 0.020
CTY H371 C37 single 1.059 0.020
CTY H372 C37 single 1.059 0.020
CTY H373 C37 single 1.059 0.020
CTY H311 C31 single 1.059 0.020
CTY H312 C31 single 1.059 0.020
CTY H313 C31 single 1.059 0.020
CTY H191 C19 single 1.059 0.020
CTY H192 C19 single 1.059 0.020
CTY H193 C19 single 1.059 0.020
CTY H381 C38 single 1.059 0.020
CTY H382 C38 single 1.059 0.020
CTY H383 C38 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
CTY O1 C1 O2 119.000 3.000
CTY O1 C1 C2 120.500 3.000
CTY O2 C1 C2 120.000 3.000
CTY C1 O2 C13 111.800 3.000
CTY O2 C13 H13 109.470 3.000
CTY O2 C13 C36 109.470 3.000
CTY O2 C13 C12 109.470 3.000
CTY H13 C13 C36 108.340 3.000
CTY H13 C13 C12 108.340 3.000
CTY C36 C13 C12 111.000 3.000
CTY C13 C36 H361 109.470 3.000
CTY C13 C36 H362 109.470 3.000
CTY C13 C36 C37 111.000 3.000
CTY H361 C36 H362 107.900 3.000
CTY H361 C36 C37 109.470 3.000
CTY H362 C36 C37 109.470 3.000
CTY C36 C37 H373 109.470 3.000
CTY C36 C37 H372 109.470 3.000
CTY C36 C37 H371 109.470 3.000
CTY H373 C37 H372 109.470 3.000
CTY H373 C37 H371 109.470 3.000
CTY H372 C37 H371 109.470 3.000
CTY C13 C12 C35 111.000 3.000
CTY C13 C12 O13 109.470 3.000
CTY C13 C12 C11 111.000 3.000
CTY C35 C12 O13 109.470 3.000
CTY C35 C12 C11 111.000 3.000
CTY O13 C12 C11 109.470 3.000
CTY C12 C35 H353 109.470 3.000
CTY C12 C35 H352 109.470 3.000
CTY C12 C35 H351 109.470 3.000
CTY H353 C35 H352 109.470 3.000
CTY H353 C35 H351 109.470 3.000
CTY H352 C35 H351 109.470 3.000
CTY C12 O13 HO13 109.470 3.000
CTY C12 C11 H11 108.340 3.000
CTY C12 C11 O12 109.470 3.000
CTY C12 C11 C10 111.000 3.000
CTY H11 C11 O12 109.470 3.000
CTY H11 C11 C10 108.340 3.000
CTY O12 C11 C10 109.470 3.000
CTY C11 O12 HO12 109.470 3.000
CTY C1 C2 H2 108.810 3.000
CTY C1 C2 C30 109.470 3.000
CTY C1 C2 C3 109.470 3.000
CTY H2 C2 C30 108.340 3.000
CTY H2 C2 C3 108.340 3.000
CTY C30 C2 C3 111.000 3.000
CTY C2 C30 H303 109.470 3.000
CTY C2 C30 H302 109.470 3.000
CTY C2 C30 H301 109.470 3.000
CTY H303 C30 H302 109.470 3.000
CTY H303 C30 H301 109.470 3.000
CTY H302 C30 H301 109.470 3.000
CTY C2 C3 H3 108.340 3.000
CTY C2 C3 O3 109.470 3.000
CTY C2 C3 C4 111.000 3.000
CTY H3 C3 O3 109.470 3.000
CTY H3 C3 C4 108.340 3.000
CTY O3 C3 C4 109.470 3.000
CTY C3 O3 C14 111.800 3.000
CTY O3 C14 H14 109.470 3.000
CTY O3 C14 O4 109.470 3.000
CTY O3 C14 C15 109.470 3.000
CTY H14 C14 O4 109.470 3.000
CTY H14 C14 C15 108.340 3.000
CTY O4 C14 C15 109.470 3.000
CTY C14 O4 C18 111.800 3.000
CTY O4 C18 H18 109.470 3.000
CTY O4 C18 C21 109.470 3.000
CTY O4 C18 C17 109.470 3.000
CTY H18 C18 C21 108.340 3.000
CTY H18 C18 C17 108.340 3.000
CTY C21 C18 C17 111.000 3.000
CTY C18 C21 H213 109.470 3.000
CTY C18 C21 H212 109.470 3.000
CTY C18 C21 H211 109.470 3.000
CTY H213 C21 H212 109.470 3.000
CTY H213 C21 H211 109.470 3.000
CTY H212 C21 H211 109.470 3.000
CTY C18 C17 H17 108.340 3.000
CTY C18 C17 O6 109.470 3.000
CTY C18 C17 C16 111.000 3.000
CTY H17 C17 O6 109.470 3.000
CTY H17 C17 C16 108.340 3.000
CTY O6 C17 C16 109.470 3.000
CTY C17 O6 HO6 109.470 3.000
CTY C17 C16 O5 109.470 3.000
CTY C17 C16 C19 111.000 3.000
CTY C17 C16 C15 111.000 3.000
CTY O5 C16 C19 109.470 3.000
CTY O5 C16 C15 109.470 3.000
CTY C19 C16 C15 111.000 3.000
CTY C16 O5 C20 120.000 3.000
CTY O5 C20 H203 109.470 3.000
CTY O5 C20 H202 109.470 3.000
CTY O5 C20 H201 109.470 3.000
CTY H203 C20 H202 109.470 3.000
CTY H203 C20 H201 109.470 3.000
CTY H202 C20 H201 109.470 3.000
CTY C16 C19 H193 109.470 3.000
CTY C16 C19 H192 109.470 3.000
CTY C16 C19 H191 109.470 3.000
CTY H193 C19 H192 109.470 3.000
CTY H193 C19 H191 109.470 3.000
CTY H192 C19 H191 109.470 3.000
CTY C16 C15 H152 109.470 3.000
CTY C16 C15 H151 109.470 3.000
CTY C16 C15 C14 111.000 3.000
CTY H152 C15 H151 107.900 3.000
CTY H152 C15 C14 109.470 3.000
CTY H151 C15 C14 109.470 3.000
CTY C3 C4 H4 108.340 3.000
CTY C3 C4 C31 111.000 3.000
CTY C3 C4 C5 111.000 3.000
CTY H4 C4 C31 108.340 3.000
CTY H4 C4 C5 108.340 3.000
CTY C31 C4 C5 111.000 3.000
CTY C4 C31 H313 109.470 3.000
CTY C4 C31 H312 109.470 3.000
CTY C4 C31 H311 109.470 3.000
CTY H313 C31 H312 109.470 3.000
CTY H313 C31 H311 109.470 3.000
CTY H312 C31 H311 109.470 3.000
CTY C4 C5 H5 108.340 3.000
CTY C4 C5 C6 111.000 3.000
CTY C4 C5 O7 109.470 3.000
CTY H5 C5 C6 108.340 3.000
CTY H5 C5 O7 109.470 3.000
CTY C6 C5 O7 109.470 3.000
CTY C5 C6 C32 111.000 3.000
CTY C5 C6 O10 109.470 3.000
CTY C5 C6 C7 111.000 3.000
CTY C32 C6 O10 109.470 3.000
CTY C32 C6 C7 111.000 3.000
CTY O10 C6 C7 109.470 3.000
CTY C6 C32 H323 109.470 3.000
CTY C6 C32 H322 109.470 3.000
CTY C6 C32 H321 109.470 3.000
CTY H323 C32 H322 109.470 3.000
CTY H323 C32 H321 109.470 3.000
CTY H322 C32 H321 109.470 3.000
CTY C6 O10 C38 120.000 3.000
CTY O10 C38 H383 109.470 3.000
CTY O10 C38 H382 109.470 3.000
CTY O10 C38 H381 109.470 3.000
CTY H383 C38 H382 109.470 3.000
CTY H383 C38 H381 109.470 3.000
CTY H382 C38 H381 109.470 3.000
CTY C6 C7 H71 109.470 3.000
CTY C6 C7 H72 109.470 3.000
CTY C6 C7 C8 111.000 3.000
CTY H71 C7 H72 107.900 3.000
CTY H71 C7 C8 109.470 3.000
CTY H72 C7 C8 109.470 3.000
CTY C7 C8 H8 108.340 3.000
CTY C7 C8 C33 111.000 3.000
CTY C7 C8 C9 109.470 3.000
CTY H8 C8 C33 108.340 3.000
CTY H8 C8 C9 108.810 3.000
CTY C33 C8 C9 109.470 3.000
CTY C8 C33 H333 109.470 3.000
CTY C8 C33 H332 109.470 3.000
CTY C8 C33 H331 109.470 3.000
CTY H333 C33 H332 109.470 3.000
CTY H333 C33 H331 109.470 3.000
CTY H332 C33 H331 109.470 3.000
CTY C8 C9 O11 120.500 3.000
CTY C8 C9 C10 120.000 3.000
CTY O11 C9 C10 120.500 3.000
CTY C9 C10 H10 108.810 3.000
CTY C9 C10 C34 109.470 3.000
CTY C9 C10 C11 109.470 3.000
CTY H10 C10 C34 108.340 3.000
CTY H10 C10 C11 108.340 3.000
CTY C34 C10 C11 111.000 3.000
CTY C10 C34 H343 109.470 3.000
CTY C10 C34 H342 109.470 3.000
CTY C10 C34 H341 109.470 3.000
CTY H343 C34 H342 109.470 3.000
CTY H343 C34 H341 109.470 3.000
CTY H342 C34 H341 109.470 3.000
CTY C5 O7 C22 111.800 3.000
CTY O7 C22 H22 109.470 3.000
CTY O7 C22 O9 109.470 3.000
CTY O7 C22 C23 109.470 3.000
CTY H22 C22 O9 109.470 3.000
CTY H22 C22 C23 108.340 3.000
CTY O9 C22 C23 109.470 3.000
CTY C22 O9 C26 111.800 3.000
CTY O9 C26 H26 109.470 3.000
CTY O9 C26 C27 109.470 3.000
CTY O9 C26 C25 109.470 3.000
CTY H26 C26 C27 108.340 3.000
CTY H26 C26 C25 108.340 3.000
CTY C27 C26 C25 111.000 3.000
CTY C26 C27 H273 109.470 3.000
CTY C26 C27 H272 109.470 3.000
CTY C26 C27 H271 109.470 3.000
CTY H273 C27 H272 109.470 3.000
CTY H273 C27 H271 109.470 3.000
CTY H272 C27 H271 109.470 3.000
CTY C26 C25 H251 109.470 3.000
CTY C26 C25 H252 109.470 3.000
CTY C26 C25 C24 111.000 3.000
CTY H251 C25 H252 107.900 3.000
CTY H251 C25 C24 109.470 3.000
CTY H252 C25 C24 109.470 3.000
CTY C25 C24 H24 108.340 3.000
CTY C25 C24 N1 109.500 3.000
CTY C25 C24 C23 111.000 3.000
CTY H24 C24 N1 109.500 3.000
CTY H24 C24 C23 108.340 3.000
CTY N1 C24 C23 109.500 3.000
CTY C24 N1 C29 109.470 3.000
CTY C24 N1 C28 109.470 3.000
CTY C29 N1 C28 109.470 3.000
CTY N1 C29 H293 109.470 3.000
CTY N1 C29 H292 109.470 3.000
CTY N1 C29 H291 109.470 3.000
CTY H293 C29 H292 109.470 3.000
CTY H293 C29 H291 109.470 3.000
CTY H292 C29 H291 109.470 3.000
CTY N1 C28 H283 109.470 3.000
CTY N1 C28 H282 109.470 3.000
CTY N1 C28 H281 109.470 3.000
CTY H283 C28 H282 109.470 3.000
CTY H283 C28 H281 109.470 3.000
CTY H282 C28 H281 109.470 3.000
CTY C24 C23 H23 108.340 3.000
CTY C24 C23 O8 109.470 3.000
CTY C24 C23 C22 111.000 3.000
CTY H23 C23 O8 109.470 3.000
CTY H23 C23 C22 108.340 3.000
CTY O8 C23 C22 109.470 3.000
CTY C23 O8 HO8 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
CTY var_1 O1 C1 O2 C13 -0.419 20.000 1
CTY var_2 C1 O2 C13 C12 147.891 20.000 1
CTY var_3 O2 C13 C36 C37 54.783 20.000 3
CTY var_4 C13 C36 C37 H371 -60.251 20.000 3
CTY var_5 O2 C13 C12 C11 45.526 20.000 1
CTY var_6 C13 C12 C35 H351 -116.977 20.000 1
CTY var_7 C13 C12 O13 HO13 -55.255 20.000 1
CTY var_8 C13 C12 C11 O12 -163.793 20.000 1
CTY var_9 C12 C11 O12 HO12 -33.103 20.000 1
CTY var_10 O1 C1 C2 C3 129.270 20.000 3
CTY var_11 C1 C2 C30 H301 -16.244 20.000 3
CTY var_12 C1 C2 C3 C4 -52.097 20.000 3
CTY var_13 C2 C3 O3 C14 -84.957 20.000 1
CTY var_14 C3 O3 C14 O4 -117.225 20.000 1
CTY var_15 O3 C14 C15 C16 60.000 20.000 3
CTY var_16 O3 C14 O4 C18 -60.000 20.000 1
CTY var_17 C14 O4 C18 C17 -60.000 20.000 1
CTY var_18 O4 C18 C21 H211 3.453 20.000 3
CTY var_19 O4 C18 C17 C16 60.000 20.000 3
CTY var_20 C18 C17 O6 HO6 -12.657 20.000 1
CTY var_21 C18 C17 C16 C15 -60.000 20.000 1
CTY var_22 C17 C16 O5 C20 179.869 20.000 1
CTY var_23 C16 O5 C20 H201 -174.036 20.000 1
CTY var_24 C17 C16 C19 H191 58.309 20.000 1
CTY var_25 C17 C16 C15 C14 60.000 20.000 1
CTY var_26 C2 C3 C4 C5 177.493 20.000 3
CTY var_27 C3 C4 C31 H311 5.096 20.000 3
CTY var_28 C3 C4 C5 O7 -175.835 20.000 3
CTY var_29 C4 C5 C6 C7 -48.930 20.000 1
CTY var_30 C5 C6 C32 H321 -120.665 20.000 1
CTY var_31 C5 C6 O10 C38 57.738 20.000 1
CTY var_32 C6 O10 C38 H381 52.589 20.000 1
CTY var_33 C5 C6 C7 C8 179.650 20.000 1
CTY var_34 C6 C7 C8 C9 -120.510 20.000 3
CTY var_35 C7 C8 C33 H331 -120.946 20.000 3
CTY var_36 C7 C8 C9 C10 -61.963 20.000 3
CTY var_37 C8 C9 C10 C34 -105.362 20.000 3
CTY var_38 C9 C10 C11 C12 -150.332 20.000 3
CTY var_39 C9 C10 C34 H341 -171.298 20.000 3
CTY var_40 C4 C5 O7 C22 -116.031 20.000 1
CTY var_41 C5 O7 C22 O9 -89.064 20.000 1
CTY var_42 O7 C22 C23 C24 180.000 20.000 3
CTY var_43 O7 C22 O9 C26 180.000 20.000 1
CTY var_44 C22 O9 C26 C25 60.000 20.000 1
CTY var_45 O9 C26 C27 H271 -146.560 20.000 3
CTY var_46 O9 C26 C25 C24 -60.000 20.000 3
CTY var_47 C26 C25 C24 C23 60.000 20.000 3
CTY var_48 C25 C24 N1 C28 -60.024 20.000 1
CTY var_49 C24 N1 C29 H291 -156.299 20.000 1
CTY var_50 C24 N1 C28 H281 -119.152 20.000 1
CTY var_51 C25 C24 C23 O8 180.000 20.000 3
CTY var_52 C24 C23 O8 HO8 179.828 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
CTY chir_01 C10 C11 C9 C34 positiv
CTY chir_02 C11 C10 C12 O12 positiv
CTY chir_03 C12 C11 C13 C35 positiv
CTY chir_04 C13 C12 O2 C36 positiv
CTY chir_05 C2 C3 C1 C30 positiv
CTY chir_06 C3 C2 C4 O3 positiv
CTY chir_07 C4 C3 C5 C31 negativ
CTY chir_08 C5 C4 C6 O7 positiv
CTY chir_09 C6 C5 C7 C32 positiv
CTY chir_10 C8 C7 C9 C33 positiv
CTY chir_11 C22 O7 C23 O9 negativ
CTY chir_12 C23 C22 C24 O8 negativ
CTY chir_13 C24 C23 C25 N1 positiv
CTY chir_14 C26 C25 O9 C27 positiv
CTY chir_15 N1 C24 C28 C29 positiv
CTY chir_16 C14 O3 C15 O4 negativ
CTY chir_17 C16 C15 C17 O5 positiv
CTY chir_18 C17 C16 C18 O6 positiv
CTY chir_19 C18 C17 O4 C21 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
CTY plan-1 C9 0.020
CTY plan-1 C10 0.020
CTY plan-1 C8 0.020
CTY plan-1 O11 0.020
CTY plan-2 C1 0.020
CTY plan-2 O2 0.020
CTY plan-2 C2 0.020
CTY plan-2 O1 0.020
# ------------------------------------------------------
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