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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
ARY ARY 'ARYLOMYCIN A2 ' non-polymer 118 59 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARY
#
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
ARY O44 O OC -0.500 0.000 0.000 0.000
ARY C43 C C 0.000 0.509 -0.900 -0.704
ARY O45 O OC -0.500 1.560 -0.764 -1.369
ARY C34 C CH1 0.000 -0.049 -2.281 -0.872
ARY H34 H H 0.000 0.794 -2.960 -1.064
ARY N33 N NH1 0.000 -0.626 -2.646 0.419
ARY H33 H H 0.000 -0.810 -1.908 1.082
ARY C31 C C 0.000 -0.938 -3.950 0.790
ARY O32 O O 0.000 -0.921 -4.920 0.031
ARY C29 C CH1 0.000 -1.334 -4.073 2.264
ARY H29 H H 0.000 -1.190 -3.103 2.759
ARY C30 C CH3 0.000 -0.469 -5.121 2.953
ARY H303 H H 0.000 -0.598 -6.056 2.474
ARY H302 H H 0.000 0.548 -4.832 2.896
ARY H301 H H 0.000 -0.756 -5.202 3.970
ARY N28 N NH1 0.000 -2.743 -4.445 2.341
ARY H28 H H 0.000 -3.116 -5.088 1.657
ARY C26 C C 0.000 -3.592 -3.942 3.328
ARY O27 O O 0.000 -3.224 -3.224 4.258
ARY C35 C CH2 0.000 -0.985 -2.343 -2.092
ARY H351 H H 0.000 -1.182 -3.402 -2.272
ARY H352 H H 0.000 -0.420 -1.931 -2.931
ARY C36 C CR6 0.000 -2.293 -1.604 -1.953
ARY C37 C CR16 0.000 -2.502 -0.327 -2.477
ARY H37 H H 0.000 -1.714 0.163 -3.035
ARY C39 C CR16 0.000 -3.728 0.322 -2.283
ARY H39 H H 0.000 -3.888 1.302 -2.715
ARY C41 C CR6 0.000 -4.748 -0.281 -1.537
ARY O42 O OH1 0.000 -5.941 0.372 -1.454
ARY H42 H H 0.000 -5.929 0.969 -0.693
ARY C40 C CR6 0.000 -4.553 -1.550 -0.988
ARY C38 C CR16 0.000 -3.336 -2.208 -1.251
ARY H38 H H 0.000 -3.205 -3.223 -0.895
ARY C22 C CR6 0.000 -5.506 -2.214 -0.090
ARY C24 C CR6 0.000 -6.823 -2.511 -0.438
ARY O25 O OH1 0.000 -7.433 -1.954 -1.520
ARY H25 H H 0.000 -8.359 -1.769 -1.310
ARY C23 C CR16 0.000 -7.589 -3.337 0.390
ARY H23 H H 0.000 -8.621 -3.544 0.134
ARY C21 C CR16 0.000 -7.036 -3.901 1.547
ARY H21 H H 0.000 -7.629 -4.577 2.150
ARY C19 C CR6 0.000 -5.724 -3.600 1.932
ARY C20 C CR16 0.000 -5.013 -2.699 1.136
ARY H20 H H 0.000 -4.042 -2.360 1.476
ARY C18 C CH1 0.000 -5.066 -4.312 3.102
ARY H18 H H 0.000 -5.113 -5.393 2.906
ARY N16 N N 0.000 -5.761 -4.060 4.343
ARY C17 C CH3 0.000 -5.821 -2.659 4.771
ARY H173 H H 0.000 -5.534 -2.029 3.969
ARY H172 H H 0.000 -6.810 -2.420 5.069
ARY H171 H H 0.000 -5.162 -2.508 5.588
ARY C14 C C 0.000 -6.349 -5.099 5.096
ARY O15 O O 0.000 -6.321 -6.288 4.772
ARY C13 C CH2 0.000 -7.038 -4.657 6.375
ARY H131 H H 0.000 -7.837 -3.955 6.128
ARY H132 H H 0.000 -6.310 -4.165 7.024
ARY N12 N NH1 0.000 -7.591 -5.796 7.052
ARY H12 H H 0.000 -7.016 -6.283 7.724
ARY C10 C C 0.000 -8.884 -6.260 6.823
ARY O11 O O 0.000 -9.675 -5.753 6.030
ARY C8 C CH1 0.000 -9.205 -7.508 7.634
ARY H8 H H 0.000 -8.268 -8.039 7.855
ARY C9 C CH3 0.000 -9.883 -7.145 8.945
ARY H93 H H 0.000 -10.835 -7.607 8.988
ARY H92 H H 0.000 -9.289 -7.482 9.754
ARY H91 H H 0.000 -9.997 -6.094 9.003
ARY N7 N NH1 0.000 -10.042 -8.359 6.828
ARY HN7 H H 0.000 -11.044 -8.269 6.913
ARY C5 C C 0.000 -9.533 -9.297 5.939
ARY O6 O O 0.000 -8.336 -9.501 5.745
ARY C2 C CH1 0.000 -10.634 -10.030 5.178
ARY H2 H H 0.000 -11.272 -10.546 5.909
ARY C3 C CH2 0.000 -11.507 -9.071 4.376
ARY H31 H H 0.000 -10.881 -8.533 3.661
ARY H32 H H 0.000 -11.973 -8.357 5.058
ARY O4 O OH1 0.000 -12.516 -9.790 3.677
ARY HO4 H H 0.000 -12.108 -10.508 3.174
ARY N1 N N 0.000 -10.017 -11.022 4.338
ARY C49 C CH3 0.000 -9.127 -10.514 3.288
ARY H493 H H 0.000 -8.615 -9.656 3.641
ARY H492 H H 0.000 -8.422 -11.261 3.028
ARY H491 H H 0.000 -9.697 -10.257 2.433
ARY C46 C C 0.000 -10.255 -12.402 4.513
ARY O47 O O 0.000 -10.995 -12.871 5.382
ARY C48 C CH2 0.000 -9.515 -13.321 3.545
ARY H481 H H 0.000 -8.448 -13.128 3.669
ARY H482 H H 0.000 -9.820 -13.037 2.535
ARY C50 C CH2 0.000 -9.796 -14.809 3.765
ARY H501 H H 0.000 -10.871 -14.969 3.653
ARY H502 H H 0.000 -9.497 -15.061 4.785
ARY C51 C CH2 0.000 -9.039 -15.699 2.774
ARY H511 H H 0.000 -7.970 -15.501 2.875
ARY H512 H H 0.000 -9.362 -15.444 1.762
ARY C52 C CH2 0.000 -9.313 -17.182 3.040
ARY H521 H H 0.000 -10.389 -17.355 2.972
ARY H522 H H 0.000 -8.969 -17.424 4.048
ARY C53 C CH2 0.000 -8.587 -18.070 2.026
ARY H531 H H 0.000 -7.515 -17.903 2.154
ARY H532 H H 0.000 -8.889 -17.742 1.029
ARY C54 C CH2 0.000 -8.897 -19.560 2.191
ARY H541 H H 0.000 -9.983 -19.656 2.123
ARY H542 H H 0.000 -8.572 -19.830 3.198
ARY C55 C CH2 0.000 -8.235 -20.493 1.172
ARY H551 H H 0.000 -7.162 -20.299 1.233
ARY H552 H H 0.000 -8.604 -20.185 0.191
ARY C56 C CH2 0.000 -8.498 -21.990 1.372
ARY H561 H H 0.000 -9.578 -22.124 1.290
ARY H562 H H 0.000 -8.179 -22.222 2.390
ARY C57 C CH1 0.000 -7.786 -22.932 0.382
ARY H57 H H 0.000 -8.026 -23.968 0.658
ARY C59 C CH3 0.000 -8.306 -22.678 -1.036
ARY H593 H H 0.000 -9.355 -22.824 -1.060
ARY H592 H H 0.000 -8.082 -21.683 -1.323
ARY H591 H H 0.000 -7.842 -23.352 -1.709
ARY C58 C CH3 0.000 -6.266 -22.766 0.412
ARY H583 H H 0.000 -5.828 -23.377 -0.334
ARY H582 H H 0.000 -6.017 -21.753 0.229
ARY H581 H H 0.000 -5.897 -23.053 1.363
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
ARY O44 n/a C43 START
ARY C43 O44 C34 .
ARY O45 C43 . .
ARY C34 C43 C35 .
ARY H34 C34 . .
ARY N33 C34 C31 .
ARY H33 N33 . .
ARY C31 N33 C29 .
ARY O32 C31 . .
ARY C29 C31 N28 .
ARY H29 C29 . .
ARY C30 C29 H301 .
ARY H303 C30 . .
ARY H302 C30 . .
ARY H301 C30 . .
ARY N28 C29 C26 .
ARY H28 N28 . .
ARY C26 N28 O27 .
ARY O27 C26 . .
ARY C35 C34 C36 .
ARY H351 C35 . .
ARY H352 C35 . .
ARY C36 C35 C37 .
ARY C37 C36 C39 .
ARY H37 C37 . .
ARY C39 C37 C41 .
ARY H39 C39 . .
ARY C41 C39 C40 .
ARY O42 C41 H42 .
ARY H42 O42 . .
ARY C40 C41 C22 .
ARY C38 C40 H38 .
ARY H38 C38 . .
ARY C22 C40 C24 .
ARY C24 C22 C23 .
ARY O25 C24 H25 .
ARY H25 O25 . .
ARY C23 C24 C21 .
ARY H23 C23 . .
ARY C21 C23 C19 .
ARY H21 C21 . .
ARY C19 C21 C18 .
ARY C20 C19 H20 .
ARY H20 C20 . .
ARY C18 C19 N16 .
ARY H18 C18 . .
ARY N16 C18 C14 .
ARY C17 N16 H171 .
ARY H173 C17 . .
ARY H172 C17 . .
ARY H171 C17 . .
ARY C14 N16 C13 .
ARY O15 C14 . .
ARY C13 C14 N12 .
ARY H131 C13 . .
ARY H132 C13 . .
ARY N12 C13 C10 .
ARY H12 N12 . .
ARY C10 N12 C8 .
ARY O11 C10 . .
ARY C8 C10 N7 .
ARY H8 C8 . .
ARY C9 C8 H91 .
ARY H93 C9 . .
ARY H92 C9 . .
ARY H91 C9 . .
ARY N7 C8 C5 .
ARY HN7 N7 . .
ARY C5 N7 C2 .
ARY O6 C5 . .
ARY C2 C5 N1 .
ARY H2 C2 . .
ARY C3 C2 O4 .
ARY H31 C3 . .
ARY H32 C3 . .
ARY O4 C3 HO4 .
ARY HO4 O4 . .
ARY N1 C2 C46 .
ARY C49 N1 H491 .
ARY H493 C49 . .
ARY H492 C49 . .
ARY H491 C49 . .
ARY C46 N1 C48 .
ARY O47 C46 . .
ARY C48 C46 C50 .
ARY H481 C48 . .
ARY H482 C48 . .
ARY C50 C48 C51 .
ARY H501 C50 . .
ARY H502 C50 . .
ARY C51 C50 C52 .
ARY H511 C51 . .
ARY H512 C51 . .
ARY C52 C51 C53 .
ARY H521 C52 . .
ARY H522 C52 . .
ARY C53 C52 C54 .
ARY H531 C53 . .
ARY H532 C53 . .
ARY C54 C53 C55 .
ARY H541 C54 . .
ARY H542 C54 . .
ARY C55 C54 C56 .
ARY H551 C55 . .
ARY H552 C55 . .
ARY C56 C55 C57 .
ARY H561 C56 . .
ARY H562 C56 . .
ARY C57 C56 C58 .
ARY H57 C57 . .
ARY C59 C57 H591 .
ARY H593 C59 . .
ARY H592 C59 . .
ARY H591 C59 . .
ARY C58 C57 H581 .
ARY H583 C58 . .
ARY H582 C58 . .
ARY H581 C58 . END
ARY C18 C26 . ADD
ARY C36 C38 . ADD
ARY C22 C20 . 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
ARY C51 C50 single 1.524 0.020
ARY C50 C48 single 1.524 0.020
ARY H501 C50 single 1.092 0.020
ARY H502 C50 single 1.092 0.020
ARY C52 C51 single 1.524 0.020
ARY H511 C51 single 1.092 0.020
ARY H512 C51 single 1.092 0.020
ARY C53 C52 single 1.524 0.020
ARY H521 C52 single 1.092 0.020
ARY H522 C52 single 1.092 0.020
ARY C54 C53 single 1.524 0.020
ARY H531 C53 single 1.092 0.020
ARY H532 C53 single 1.092 0.020
ARY C55 C54 single 1.524 0.020
ARY H541 C54 single 1.092 0.020
ARY H542 C54 single 1.092 0.020
ARY C56 C55 single 1.524 0.020
ARY H551 C55 single 1.092 0.020
ARY H552 C55 single 1.092 0.020
ARY C57 C56 single 1.524 0.020
ARY H561 C56 single 1.092 0.020
ARY H562 C56 single 1.092 0.020
ARY C58 C57 single 1.524 0.020
ARY C59 C57 single 1.524 0.020
ARY H57 C57 single 1.099 0.020
ARY H581 C58 single 1.059 0.020
ARY H582 C58 single 1.059 0.020
ARY H583 C58 single 1.059 0.020
ARY H591 C59 single 1.059 0.020
ARY H592 C59 single 1.059 0.020
ARY H593 C59 single 1.059 0.020
ARY C48 C46 single 1.510 0.020
ARY H481 C48 single 1.092 0.020
ARY H482 C48 single 1.092 0.020
ARY O47 C46 double 1.220 0.020
ARY C46 N1 single 1.330 0.020
ARY C49 N1 single 1.455 0.020
ARY N1 C2 single 1.455 0.020
ARY H491 C49 single 1.059 0.020
ARY H492 C49 single 1.059 0.020
ARY H493 C49 single 1.059 0.020
ARY C3 C2 single 1.524 0.020
ARY C2 C5 single 1.500 0.020
ARY H2 C2 single 1.099 0.020
ARY O4 C3 single 1.432 0.020
ARY H31 C3 single 1.092 0.020
ARY H32 C3 single 1.092 0.020
ARY HO4 O4 single 0.967 0.020
ARY O6 C5 double 1.220 0.020
ARY C5 N7 single 1.330 0.020
ARY N7 C8 single 1.450 0.020
ARY HN7 N7 single 1.010 0.020
ARY C9 C8 single 1.524 0.020
ARY C8 C10 single 1.500 0.020
ARY H8 C8 single 1.099 0.020
ARY H91 C9 single 1.059 0.020
ARY H92 C9 single 1.059 0.020
ARY H93 C9 single 1.059 0.020
ARY O11 C10 double 1.220 0.020
ARY C10 N12 single 1.330 0.020
ARY N12 C13 single 1.450 0.020
ARY H12 N12 single 1.010 0.020
ARY C13 C14 single 1.510 0.020
ARY H131 C13 single 1.092 0.020
ARY H132 C13 single 1.092 0.020
ARY O15 C14 double 1.220 0.020
ARY C14 N16 single 1.330 0.020
ARY C17 N16 single 1.455 0.020
ARY N16 C18 single 1.455 0.020
ARY H171 C17 single 1.059 0.020
ARY H172 C17 single 1.059 0.020
ARY H173 C17 single 1.059 0.020
ARY C18 C26 single 1.500 0.020
ARY C18 C19 single 1.480 0.020
ARY H18 C18 single 1.099 0.020
ARY O27 C26 double 1.220 0.020
ARY C26 N28 single 1.330 0.020
ARY N28 C29 single 1.450 0.020
ARY H28 N28 single 1.010 0.020
ARY C30 C29 single 1.524 0.020
ARY C29 C31 single 1.500 0.020
ARY H29 C29 single 1.099 0.020
ARY H301 C30 single 1.059 0.020
ARY H302 C30 single 1.059 0.020
ARY H303 C30 single 1.059 0.020
ARY O32 C31 double 1.220 0.020
ARY C31 N33 single 1.330 0.020
ARY N33 C34 single 1.450 0.020
ARY H33 N33 single 1.010 0.020
ARY C34 C43 single 1.500 0.020
ARY C35 C34 single 1.524 0.020
ARY H34 C34 single 1.099 0.020
ARY O45 C43 deloc 1.250 0.020
ARY C43 O44 deloc 1.250 0.020
ARY C36 C35 single 1.511 0.020
ARY H351 C35 single 1.092 0.020
ARY H352 C35 single 1.092 0.020
ARY C36 C38 single 1.390 0.020
ARY C37 C36 double 1.390 0.020
ARY C38 C40 double 1.390 0.020
ARY H38 C38 single 1.083 0.020
ARY C39 C37 single 1.390 0.020
ARY H37 C37 single 1.083 0.020
ARY C41 C39 double 1.390 0.020
ARY H39 C39 single 1.083 0.020
ARY O42 C41 single 1.362 0.020
ARY C40 C41 single 1.487 0.020
ARY H42 O42 single 0.967 0.020
ARY C22 C40 single 1.487 0.020
ARY C22 C20 single 1.390 0.020
ARY C24 C22 double 1.487 0.020
ARY C20 C19 double 1.390 0.020
ARY H20 C20 single 1.083 0.020
ARY C19 C21 single 1.390 0.020
ARY C21 C23 double 1.390 0.020
ARY H21 C21 single 1.083 0.020
ARY C23 C24 single 1.390 0.020
ARY H23 C23 single 1.083 0.020
ARY O25 C24 single 1.362 0.020
ARY H25 O25 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
ARY O44 C43 O45 123.000 3.000
ARY O44 C43 C34 118.500 3.000
ARY O45 C43 C34 118.500 3.000
ARY C43 C34 H34 108.810 3.000
ARY C43 C34 N33 111.600 3.000
ARY C43 C34 C35 109.470 3.000
ARY H34 C34 N33 108.550 3.000
ARY H34 C34 C35 108.340 3.000
ARY N33 C34 C35 110.000 3.000
ARY C34 N33 H33 118.500 3.000
ARY C34 N33 C31 121.500 3.000
ARY H33 N33 C31 120.000 3.000
ARY N33 C31 O32 123.000 3.000
ARY N33 C31 C29 116.500 3.000
ARY O32 C31 C29 120.500 3.000
ARY C31 C29 H29 108.810 3.000
ARY C31 C29 C30 109.470 3.000
ARY C31 C29 N28 111.600 3.000
ARY H29 C29 C30 108.340 3.000
ARY H29 C29 N28 108.550 3.000
ARY C30 C29 N28 110.000 3.000
ARY C29 C30 H303 109.470 3.000
ARY C29 C30 H302 109.470 3.000
ARY C29 C30 H301 109.470 3.000
ARY H303 C30 H302 109.470 3.000
ARY H303 C30 H301 109.470 3.000
ARY H302 C30 H301 109.470 3.000
ARY C29 N28 H28 118.500 3.000
ARY C29 N28 C26 121.500 3.000
ARY H28 N28 C26 120.000 3.000
ARY N28 C26 O27 123.000 3.000
ARY N28 C26 C18 116.500 3.000
ARY O27 C26 C18 120.500 3.000
ARY C34 C35 H351 109.470 3.000
ARY C34 C35 H352 109.470 3.000
ARY C34 C35 C36 109.470 3.000
ARY H351 C35 H352 107.900 3.000
ARY H351 C35 C36 109.470 3.000
ARY H352 C35 C36 109.470 3.000
ARY C35 C36 C37 120.000 3.000
ARY C35 C36 C38 120.000 3.000
ARY C37 C36 C38 120.000 3.000
ARY C36 C37 H37 120.000 3.000
ARY C36 C37 C39 120.000 3.000
ARY H37 C37 C39 120.000 3.000
ARY C37 C39 H39 120.000 3.000
ARY C37 C39 C41 120.000 3.000
ARY H39 C39 C41 120.000 3.000
ARY C39 C41 O42 120.000 3.000
ARY C39 C41 C40 120.000 3.000
ARY O42 C41 C40 120.000 3.000
ARY C41 O42 H42 109.470 3.000
ARY C41 C40 C38 120.000 3.000
ARY C41 C40 C22 120.000 3.000
ARY C38 C40 C22 120.000 3.000
ARY C40 C38 H38 120.000 3.000
ARY C40 C38 C36 120.000 3.000
ARY H38 C38 C36 120.000 3.000
ARY C40 C22 C24 120.000 3.000
ARY C40 C22 C20 120.000 3.000
ARY C24 C22 C20 120.000 3.000
ARY C22 C24 O25 120.000 3.000
ARY C22 C24 C23 120.000 3.000
ARY O25 C24 C23 120.000 3.000
ARY C24 O25 H25 109.470 3.000
ARY C24 C23 H23 120.000 3.000
ARY C24 C23 C21 120.000 3.000
ARY H23 C23 C21 120.000 3.000
ARY C23 C21 H21 120.000 3.000
ARY C23 C21 C19 120.000 3.000
ARY H21 C21 C19 120.000 3.000
ARY C21 C19 C20 120.000 3.000
ARY C21 C19 C18 120.000 3.000
ARY C20 C19 C18 120.000 3.000
ARY C19 C20 H20 120.000 3.000
ARY C19 C20 C22 120.000 3.000
ARY H20 C20 C22 120.000 3.000
ARY C19 C18 H18 109.470 3.000
ARY C19 C18 N16 109.500 3.000
ARY C19 C18 C26 109.500 3.000
ARY H18 C18 N16 109.470 3.000
ARY H18 C18 C26 108.810 3.000
ARY N16 C18 C26 111.600 3.000
ARY C18 N16 C17 120.000 3.000
ARY C18 N16 C14 121.000 3.000
ARY C17 N16 C14 127.000 3.000
ARY N16 C17 H173 109.470 3.000
ARY N16 C17 H172 109.470 3.000
ARY N16 C17 H171 109.470 3.000
ARY H173 C17 H172 109.470 3.000
ARY H173 C17 H171 109.470 3.000
ARY H172 C17 H171 109.470 3.000
ARY N16 C14 O15 123.000 3.000
ARY N16 C14 C13 116.500 3.000
ARY O15 C14 C13 120.500 3.000
ARY C14 C13 H131 109.470 3.000
ARY C14 C13 H132 109.470 3.000
ARY C14 C13 N12 111.600 3.000
ARY H131 C13 H132 107.900 3.000
ARY H131 C13 N12 109.470 3.000
ARY H132 C13 N12 109.470 3.000
ARY C13 N12 H12 118.500 3.000
ARY C13 N12 C10 121.500 3.000
ARY H12 N12 C10 120.000 3.000
ARY N12 C10 O11 123.000 3.000
ARY N12 C10 C8 116.500 3.000
ARY O11 C10 C8 120.500 3.000
ARY C10 C8 H8 108.810 3.000
ARY C10 C8 C9 109.470 3.000
ARY C10 C8 N7 111.600 3.000
ARY H8 C8 C9 108.340 3.000
ARY H8 C8 N7 108.550 3.000
ARY C9 C8 N7 110.000 3.000
ARY C8 C9 H93 109.470 3.000
ARY C8 C9 H92 109.470 3.000
ARY C8 C9 H91 109.470 3.000
ARY H93 C9 H92 109.470 3.000
ARY H93 C9 H91 109.470 3.000
ARY H92 C9 H91 109.470 3.000
ARY C8 N7 HN7 118.500 3.000
ARY C8 N7 C5 121.500 3.000
ARY HN7 N7 C5 120.000 3.000
ARY N7 C5 O6 123.000 3.000
ARY N7 C5 C2 116.500 3.000
ARY O6 C5 C2 120.500 3.000
ARY C5 C2 H2 108.810 3.000
ARY C5 C2 C3 109.470 3.000
ARY C5 C2 N1 111.600 3.000
ARY H2 C2 C3 108.340 3.000
ARY H2 C2 N1 109.470 3.000
ARY C3 C2 N1 105.000 3.000
ARY C2 C3 H31 109.470 3.000
ARY C2 C3 H32 109.470 3.000
ARY C2 C3 O4 109.470 3.000
ARY H31 C3 H32 107.900 3.000
ARY H31 C3 O4 109.470 3.000
ARY H32 C3 O4 109.470 3.000
ARY C3 O4 HO4 109.470 3.000
ARY C2 N1 C49 120.000 3.000
ARY C2 N1 C46 121.000 3.000
ARY C49 N1 C46 127.000 3.000
ARY N1 C49 H493 109.470 3.000
ARY N1 C49 H492 109.470 3.000
ARY N1 C49 H491 109.470 3.000
ARY H493 C49 H492 109.470 3.000
ARY H493 C49 H491 109.470 3.000
ARY H492 C49 H491 109.470 3.000
ARY N1 C46 O47 123.000 3.000
ARY N1 C46 C48 116.500 3.000
ARY O47 C46 C48 120.500 3.000
ARY C46 C48 H481 109.470 3.000
ARY C46 C48 H482 109.470 3.000
ARY C46 C48 C50 109.470 3.000
ARY H481 C48 H482 107.900 3.000
ARY H481 C48 C50 109.470 3.000
ARY H482 C48 C50 109.470 3.000
ARY C48 C50 H501 109.470 3.000
ARY C48 C50 H502 109.470 3.000
ARY C48 C50 C51 111.000 3.000
ARY H501 C50 H502 107.900 3.000
ARY H501 C50 C51 109.470 3.000
ARY H502 C50 C51 109.470 3.000
ARY C50 C51 H511 109.470 3.000
ARY C50 C51 H512 109.470 3.000
ARY C50 C51 C52 111.000 3.000
ARY H511 C51 H512 107.900 3.000
ARY H511 C51 C52 109.470 3.000
ARY H512 C51 C52 109.470 3.000
ARY C51 C52 H521 109.470 3.000
ARY C51 C52 H522 109.470 3.000
ARY C51 C52 C53 111.000 3.000
ARY H521 C52 H522 107.900 3.000
ARY H521 C52 C53 109.470 3.000
ARY H522 C52 C53 109.470 3.000
ARY C52 C53 H531 109.470 3.000
ARY C52 C53 H532 109.470 3.000
ARY C52 C53 C54 111.000 3.000
ARY H531 C53 H532 107.900 3.000
ARY H531 C53 C54 109.470 3.000
ARY H532 C53 C54 109.470 3.000
ARY C53 C54 H541 109.470 3.000
ARY C53 C54 H542 109.470 3.000
ARY C53 C54 C55 111.000 3.000
ARY H541 C54 H542 107.900 3.000
ARY H541 C54 C55 109.470 3.000
ARY H542 C54 C55 109.470 3.000
ARY C54 C55 H551 109.470 3.000
ARY C54 C55 H552 109.470 3.000
ARY C54 C55 C56 111.000 3.000
ARY H551 C55 H552 107.900 3.000
ARY H551 C55 C56 109.470 3.000
ARY H552 C55 C56 109.470 3.000
ARY C55 C56 H561 109.470 3.000
ARY C55 C56 H562 109.470 3.000
ARY C55 C56 C57 111.000 3.000
ARY H561 C56 H562 107.900 3.000
ARY H561 C56 C57 109.470 3.000
ARY H562 C56 C57 109.470 3.000
ARY C56 C57 H57 108.340 3.000
ARY C56 C57 C59 111.000 3.000
ARY C56 C57 C58 111.000 3.000
ARY H57 C57 C59 108.340 3.000
ARY H57 C57 C58 108.340 3.000
ARY C59 C57 C58 111.000 3.000
ARY C57 C59 H593 109.470 3.000
ARY C57 C59 H592 109.470 3.000
ARY C57 C59 H591 109.470 3.000
ARY H593 C59 H592 109.470 3.000
ARY H593 C59 H591 109.470 3.000
ARY H592 C59 H591 109.470 3.000
ARY C57 C58 H583 109.470 3.000
ARY C57 C58 H582 109.470 3.000
ARY C57 C58 H581 109.470 3.000
ARY H583 C58 H582 109.470 3.000
ARY H583 C58 H581 109.470 3.000
ARY H582 C58 H581 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
ARY var_1 O44 C43 C34 C35 91.914 20.000 3
ARY var_2 C43 C34 N33 C31 -162.946 20.000 3
ARY CONST_1 C34 N33 C31 C29 180.000 0.000 0
ARY var_3 N33 C31 C29 N28 113.222 20.000 3
ARY var_4 C31 C29 C30 H301 -179.627 20.000 3
ARY var_5 C31 C29 N28 C26 -142.754 20.000 3
ARY CONST_2 C29 N28 C26 O27 0.000 0.000 0
ARY var_6 C43 C34 C35 C36 -69.719 20.000 3
ARY var_7 C34 C35 C36 C37 98.817 20.000 2
ARY CONST_3 C35 C36 C38 C40 180.000 0.000 0
ARY CONST_4 C35 C36 C37 C39 180.000 0.000 0
ARY CONST_5 C36 C37 C39 C41 0.000 0.000 0
ARY CONST_6 C37 C39 C41 C40 0.000 0.000 0
ARY var_8 C39 C41 O42 H42 -89.322 20.000 1
ARY CONST_7 C39 C41 C40 C22 180.000 0.000 0
ARY CONST_8 C41 C40 C38 C36 0.000 0.000 0
ARY CONST_9 C41 C40 C22 C24 0.000 0.000 0
ARY CONST_10 C40 C22 C20 C19 180.000 0.000 0
ARY CONST_11 C40 C22 C24 C23 180.000 0.000 0
ARY var_9 C22 C24 O25 H25 -142.365 20.000 1
ARY CONST_12 C22 C24 C23 C21 0.000 0.000 0
ARY CONST_13 C24 C23 C21 C19 0.000 0.000 0
ARY CONST_14 C23 C21 C19 C18 180.000 0.000 0
ARY CONST_15 C21 C19 C20 C22 0.000 0.000 0
ARY var_10 C21 C19 C18 N16 -62.349 20.000 1
ARY var_11 C19 C18 C26 N28 -70.810 20.000 3
ARY var_12 C19 C18 N16 C14 118.778 20.000 3
ARY var_13 C18 N16 C17 H171 -106.518 20.000 1
ARY CONST_16 C18 N16 C14 C13 180.000 0.000 0
ARY var_14 N16 C14 C13 N12 -179.876 20.000 3
ARY var_15 C14 C13 N12 C10 -90.041 20.000 3
ARY CONST_17 C13 N12 C10 C8 180.000 0.000 0
ARY var_16 N12 C10 C8 N7 -143.926 20.000 3
ARY var_17 C10 C8 C9 H91 0.722 20.000 3
ARY var_18 C10 C8 N7 C5 87.686 20.000 3
ARY CONST_18 C8 N7 C5 C2 180.000 0.000 0
ARY var_19 N7 C5 C2 N1 -177.097 20.000 3
ARY var_20 C5 C2 C3 O4 179.749 20.000 3
ARY var_21 C2 C3 O4 HO4 -51.644 20.000 1
ARY var_22 C5 C2 N1 C46 116.849 20.000 3
ARY var_23 C2 N1 C49 H491 -84.944 20.000 1
ARY CONST_19 C2 N1 C46 C48 180.000 0.000 0
ARY var_24 N1 C46 C48 C50 179.944 20.000 3
ARY var_25 C46 C48 C50 C51 179.893 20.000 3
ARY var_26 C48 C50 C51 C52 178.604 20.000 3
ARY var_27 C50 C51 C52 C53 178.453 20.000 3
ARY var_28 C51 C52 C53 C54 -176.326 20.000 3
ARY var_29 C52 C53 C54 C55 177.990 20.000 3
ARY var_30 C53 C54 C55 C56 177.548 20.000 3
ARY var_31 C54 C55 C56 C57 -177.596 20.000 3
ARY var_32 C55 C56 C57 C58 58.224 20.000 3
ARY var_33 C56 C57 C59 H591 -177.890 20.000 3
ARY var_34 C56 C57 C58 H581 64.367 20.000 3
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
ARY chir_01 C57 C56 C58 C59 positiv
ARY chir_02 C2 N1 C3 C5 positiv
ARY chir_03 C8 N7 C9 C10 positiv
ARY chir_04 C18 N16 C26 C19 positiv
ARY chir_05 C29 N28 C30 C31 negativ
ARY chir_06 C34 N33 C43 C35 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
ARY plan-1 C46 0.020
ARY plan-1 C48 0.020
ARY plan-1 O47 0.020
ARY plan-1 N1 0.020
ARY plan-2 N1 0.020
ARY plan-2 C46 0.020
ARY plan-2 C49 0.020
ARY plan-2 C2 0.020
ARY plan-3 C5 0.020
ARY plan-3 C2 0.020
ARY plan-3 O6 0.020
ARY plan-3 N7 0.020
ARY plan-3 HN7 0.020
ARY plan-4 N7 0.020
ARY plan-4 C5 0.020
ARY plan-4 C8 0.020
ARY plan-4 HN7 0.020
ARY plan-5 C10 0.020
ARY plan-5 C8 0.020
ARY plan-5 O11 0.020
ARY plan-5 N12 0.020
ARY plan-5 H12 0.020
ARY plan-6 N12 0.020
ARY plan-6 C10 0.020
ARY plan-6 C13 0.020
ARY plan-6 H12 0.020
ARY plan-7 C14 0.020
ARY plan-7 C13 0.020
ARY plan-7 O15 0.020
ARY plan-7 N16 0.020
ARY plan-8 N16 0.020
ARY plan-8 C14 0.020
ARY plan-8 C17 0.020
ARY plan-8 C18 0.020
ARY plan-9 C26 0.020
ARY plan-9 C18 0.020
ARY plan-9 O27 0.020
ARY plan-9 N28 0.020
ARY plan-9 H28 0.020
ARY plan-10 N28 0.020
ARY plan-10 C26 0.020
ARY plan-10 C29 0.020
ARY plan-10 H28 0.020
ARY plan-11 C31 0.020
ARY plan-11 C29 0.020
ARY plan-11 O32 0.020
ARY plan-11 N33 0.020
ARY plan-11 H33 0.020
ARY plan-12 N33 0.020
ARY plan-12 C31 0.020
ARY plan-12 C34 0.020
ARY plan-12 H33 0.020
ARY plan-13 C43 0.020
ARY plan-13 C34 0.020
ARY plan-13 O45 0.020
ARY plan-13 O44 0.020
ARY plan-14 C36 0.020
ARY plan-14 C35 0.020
ARY plan-14 C38 0.020
ARY plan-14 C37 0.020
ARY plan-14 C39 0.020
ARY plan-14 C41 0.020
ARY plan-14 C40 0.020
ARY plan-14 H38 0.020
ARY plan-14 H37 0.020
ARY plan-14 H39 0.020
ARY plan-14 O42 0.020
ARY plan-14 C22 0.020
ARY plan-15 C22 0.020
ARY plan-15 C40 0.020
ARY plan-15 C20 0.020
ARY plan-15 C24 0.020
ARY plan-15 C19 0.020
ARY plan-15 C21 0.020
ARY plan-15 C23 0.020
ARY plan-15 H20 0.020
ARY plan-15 C18 0.020
ARY plan-15 H21 0.020
ARY plan-15 H23 0.020
ARY plan-15 O25 0.020
# ------------------------------------------------------
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