# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 00:10:23 2022
#   Inital geometry file: a 173 line input string
#   Ligand name: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 RYW  RYW  "(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide"
  ligand  72  41  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RYW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 RYW  C1   C   CH3   0  -0.438  -3.5766  13.0311  48.3700
 RYW  C3   C   CR6   0   0.423  -2.3156  11.0497  48.7075
 RYW  C5   C   CR6   0   0.571  -2.0294  10.0239  50.8307
 RYW  C7   C   CR16  0  -0.493  -1.2530   9.0198  50.3004
 RYW  C8   C   CR6   0   0.160  -1.0060   9.0330  48.9266
 RYW  C10  C   CH1   0  -0.161  -0.1923   7.8982  48.3333
 RYW  C11  C   CH2   0  -0.161  -1.0402   6.6425  48.1685
 RYW  C16  C   CH1   0  -0.219   1.9845   9.2413  45.5285
 RYW  N18  N   NR5   0  -0.505   3.4181   9.2480  45.3914
 RYW  C19  C   CH2   0  -0.277   4.2532  10.4187  45.5826
 RYW  C21  C   CR16  0  -0.308   6.8665  10.4758  45.4806
 RYW  C22  C   CR16  0  -0.264   7.9984   9.6916  45.3152
 RYW  C23  C   CR6   0   0.049   7.9139   8.3038  45.1422
 RYW  C24  C   CR16  0  -0.335   6.6656   7.6895  45.1085
 RYW  C25  C   CR56  0  -0.055   5.5453   8.4855  45.2576
 RYW  C26  C   CR5   0   0.558   4.1216   8.0954  45.2594
 RYW  C28  C   CR6   0   0.344   9.1615   7.5363  44.9443
 RYW  C36  C   CH2   0  -0.184  11.0057  10.3436  40.3235
 RYW  C37  C   CH2   0  -0.456  11.0849   9.0412  41.1053
 RYW  C39  C   CR16  0   0.016  10.6516   5.7147  45.2564
 RYW  C40  C   CR6   0  -0.205   9.4409   6.3222  45.5679
 RYW  O2   O   O2    0  -0.465  -2.7827  11.9790  47.8588
 RYW  C4   C   CR16  0  -0.553  -2.5738  11.0482  50.0751
 RYW  F6   F   F     0  -0.317  -2.2738  10.0234  52.1514
 RYW  C9   C   CR16  0  -0.421  -1.5330  10.0396  48.1394
 RYW  O12  O   OH1   0  -0.661  -2.0462   6.9057  47.2219
 RYW  N13  N   NH1   0  -0.640   0.4151   8.2304  47.0671
 RYW  O15  O   O     0  -0.471   2.2931   9.1602  47.9146
 RYW  C17  C   CH3   0  -0.687   1.3645  10.5856  45.1582
 RYW  C20  C   CR56  0   0.087   5.6306   9.8528  45.4500
 RYW  O27  O   O     0  -0.471   3.6499   6.9752  45.1667
 RYW  N29  N   N     0  -0.481  10.0533   8.0809  44.1270
 RYW  C30  C   CR6   0   0.600  11.2004   7.4380  43.9069
 RYW  N31  N   NH1   0  -0.666  12.1161   8.0163  43.1134
 RYW  C32  C   CH1   0  -0.064  11.9111   9.2430  42.3755
 RYW  C33  C   CH2   0  -0.470  13.2571   9.8583  42.0116
 RYW  C34  C   CH2   0  -0.182  13.0457  11.1074  41.1694
 RYW  O35  O   O2    0  -0.477  12.2860  10.8464  40.0115
 RYW  N38  N   N     0  -0.447  11.5256   6.2447  44.4315
 RYW  CL1  CL  CL    0  -0.117   8.4064   5.5760  46.7313
 RYW  H46  H   HCH3  0   0.262  -3.8352  13.6619  47.5233
 RYW  H45  H   HCH3  0   0.230  -4.4978  12.6618  48.8279
 RYW  H44  H   HCH3  0   0.230  -3.0336  13.6330  49.1035
 RYW  H48  H   HCR6  0   0.268  -0.8423   8.2464  50.9380
 RYW  H42  H   HCH1  0   0.281   0.6057   7.6460  49.0357
 RYW  H50  H   HCH2  0   0.218  -1.4529   6.3707  49.1474
 RYW  H51  H   HCH2  0   0.225  -0.3846   5.8230  47.8516
 RYW  H43  H   HCH1  0   0.282   1.5921   8.4858  44.8428
 RYW  H58  H   HCH2  0   0.278   4.0581  11.1841  44.8273
 RYW  H57  H   HCH2  0   0.278   4.0933  10.8708  46.5646
 RYW  H59  H   HCR6  0   0.263   6.9593  11.5446  45.6241
 RYW  H60  H   HCR6  0   0.266   8.9737  10.1602  45.3275
 RYW  H61  H   HCR6  0   0.264   6.5603   6.6260  44.9404
 RYW  H68  H   HCH2  0   0.237  10.4808  10.1951  39.3786
 RYW  H70  H   HCH2  0   0.242  10.0764   8.7045  41.3545
 RYW  H71  H   HCH2  0   0.226  11.5490   8.2645  40.4899
 RYW  H72  H   HCR6  0   0.289  10.9100   4.7613  45.7059
 RYW  H47  H   HCR6  0   0.296  -3.1711  11.8078  50.5607
 RYW  H49  H   HCR6  0   0.260  -1.3446  10.0659  47.0739
 RYW  H52  H   HOH1  0   0.461  -2.4627   6.0745  46.9774
 RYW  H53  H   HNH1  0   0.404  -0.1121   8.0303  46.2302
 RYW  H55  H   HCH3  0   0.267   0.2785  10.5081  45.1831
 RYW  H54  H   HCH3  0   0.247   1.6585  11.3773  45.8470
 RYW  H56  H   HCH3  0   0.260   1.6539  10.8747  44.1485
 RYW  H62  H   HNH1  0   0.393  12.9248   7.4573  42.8891
 RYW  H63  H   HCH1  0   0.243  11.3794   9.9423  43.0277
 RYW  H64  H   HCH2  0   0.232  13.8576   9.1336  41.4516
 RYW  H65  H   HCH2  0   0.249  13.8167  10.1207  42.9124
 RYW  H66  H   HCH2  0   0.239  14.0041  11.5118  40.8404
 RYW  H67  H   HCH2  0   0.198  12.5560  11.8792  41.7822
 RYW  C14  C   C     0   0.557   1.5927   8.8671  46.9608
 RYW  H69  H   HCH2  0   0.198  10.4354  11.0850  40.9036

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
_chem_comp_bond.value_dist_neutron
 RYW  O35  C36  single    1.410  0.020  1.410
 RYW  O35  C34  single    1.409  0.020  1.409
 RYW  C36  C37  single    1.521  0.020  1.521
 RYW  C37  C32  single    1.529  0.020  1.529
 RYW  C34  C33  single    1.521  0.020  1.521
 RYW  C33  C32  single    1.524  0.020  1.524
 RYW  C32  N31  single    1.446  0.020  1.446
 RYW  N31  C30  single    1.343  0.020  1.343
 RYW  C30  N29  aromatic  1.333  0.020  1.333
 RYW  C30  N38  aromatic  1.343  0.020  1.343
 RYW  N29  C28  aromatic  1.327  0.020  1.327
 RYW  N38  C39  aromatic  1.314  0.020  1.314
 RYW  C28  C23  single    1.478  0.020  1.478
 RYW  C28  C40  aromatic  1.393  0.020  1.393
 RYW  C24  C23  aromatic  1.392  0.020  1.392
 RYW  C24  C25  aromatic  1.382  0.020  1.382
 RYW  C23  C22  aromatic  1.401  0.020  1.401
 RYW  C39  C40  aromatic  1.390  0.020  1.390
 RYW  C17  C16  single    1.526  0.020  1.526
 RYW  C25  C26  single    1.476  0.020  1.476
 RYW  C25  C20  aromatic  1.383  0.020  1.383
 RYW  C22  C21  aromatic  1.387  0.020  1.387
 RYW  C26  O27  double    1.219  0.020  1.219
 RYW  C26  N18  single    1.357  0.020  1.357
 RYW  C40  CL1  single    1.726  0.020  1.726
 RYW  N18  C16  single    1.440  0.020  1.440
 RYW  N18  C19  single    1.451  0.020  1.451
 RYW  C20  C21  aromatic  1.384  0.020  1.384
 RYW  C20  C19  single    1.495  0.020  1.495
 RYW  C16  C14  single    1.531  0.020  1.531
 RYW  C14  N13  single    1.343  0.020  1.343
 RYW  C14  O15  double    1.219  0.020  1.219
 RYW  N13  C10  single    1.443  0.020  1.443
 RYW  O12  C11  single    1.406  0.020  1.406
 RYW  O2   C1   single    1.414  0.020  1.414
 RYW  O2   C3   single    1.342  0.020  1.342
 RYW  C9   C3   aromatic  1.398  0.020  1.398
 RYW  C9   C8   aromatic  1.382  0.020  1.382
 RYW  C11  C10  single    1.524  0.020  1.524
 RYW  C10  C8   single    1.517  0.020  1.517
 RYW  C3   C4   aromatic  1.392  0.020  1.392
 RYW  C8   C7   aromatic  1.396  0.020  1.396
 RYW  C4   C5   aromatic  1.384  0.020  1.384
 RYW  C7   C5   aromatic  1.376  0.020  1.376
 RYW  C5   F6   single    1.343  0.020  1.343
 RYW  C1   H46  single    0.970  0.020  1.090
 RYW  C1   H45  single    0.970  0.020  1.090
 RYW  C1   H44  single    0.970  0.020  1.090
 RYW  C7   H48  single    0.930  0.020  1.080
 RYW  C10  H42  single    0.970  0.020  1.090
 RYW  C11  H50  single    0.970  0.020  1.090
 RYW  C11  H51  single    0.970  0.020  1.090
 RYW  C16  H43  single    0.970  0.020  1.090
 RYW  C19  H58  single    0.970  0.020  1.090
 RYW  C19  H57  single    0.970  0.020  1.090
 RYW  C21  H59  single    0.930  0.020  1.080
 RYW  C22  H60  single    0.930  0.020  1.080
 RYW  C24  H61  single    0.930  0.020  1.080
 RYW  C36  H69  single    0.970  0.020  1.090
 RYW  C36  H68  single    0.970  0.020  1.090
 RYW  C37  H70  single    0.970  0.020  1.090
 RYW  C37  H71  single    0.970  0.020  1.090
 RYW  C39  H72  single    0.930  0.020  1.080
 RYW  C4   H47  single    0.930  0.020  1.080
 RYW  C9   H49  single    0.930  0.020  1.080
 RYW  O12  H52  single    0.850  0.020  0.980
 RYW  N13  H53  single    0.860  0.020  1.020
 RYW  C17  H55  single    0.970  0.020  1.090
 RYW  C17  H54  single    0.970  0.020  1.090
 RYW  C17  H56  single    0.970  0.020  1.090
 RYW  N31  H62  single    0.860  0.020  1.020
 RYW  C32  H63  single    0.970  0.020  1.090
 RYW  C33  H64  single    0.970  0.020  1.090
 RYW  C33  H65  single    0.970  0.020  1.090
 RYW  C34  H66  single    0.970  0.020  1.090
 RYW  C34  H67  single    0.970  0.020  1.090

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
 RYW  H44  C1   H45  108.88  3.000
 RYW  H44  C1   H46  108.74  3.000
 RYW  H45  C1   H46  108.77  3.000
 RYW  H44  C1   O2   111.93  3.000
 RYW  H45  C1   O2   111.92  3.000
 RYW  H46  C1   O2   106.48  3.000
 RYW  C9   C3   C4   120.15  3.000
 RYW  C4   C3   O2   123.88  3.000
 RYW  C9   C3   O2   115.97  3.000
 RYW  F6   C5   C4   117.74  3.000
 RYW  F6   C5   C7   118.79  3.000
 RYW  C4   C5   C7   123.47  3.000
 RYW  H48  C7   C8   121.26  3.000
 RYW  H48  C7   C5   120.55  3.000
 RYW  C8   C7   C5   118.19  3.000
 RYW  C9   C8   C10  121.77  3.000
 RYW  C10  C8   C7   118.21  3.000
 RYW  C9   C8   C7   119.99  3.000
 RYW  H42  C10  N13  108.05  3.000
 RYW  H42  C10  C11  106.60  3.000
 RYW  N13  C10  C11  109.20  3.000
 RYW  H42  C10  C8   108.24  3.000
 RYW  C11  C10  C8   111.11  3.000
 RYW  N13  C10  C8   113.37  3.000
 RYW  H51  C11  H50  107.33  3.000
 RYW  H51  C11  O12  111.91  3.000
 RYW  H50  C11  O12  112.22  3.000
 RYW  H51  C11  C10  108.33  3.000
 RYW  H50  C11  C10  108.48  3.000
 RYW  O12  C11  C10  108.45  3.000
 RYW  H43  C16  C17  108.11  3.000
 RYW  H43  C16  N18  107.51  3.000
 RYW  C17  C16  N18  112.16  3.000
 RYW  H43  C16  C14  109.03  3.000
 RYW  N18  C16  C14  110.17  3.000
 RYW  C17  C16  C14  109.77  3.000
 RYW  C26  N18  C19  113.58  3.000
 RYW  C19  N18  C16  124.35  3.000
 RYW  C26  N18  C16  121.42  3.000
 RYW  H57  C19  H58  107.76  3.000
 RYW  H57  C19  C20  111.78  3.000
 RYW  H58  C19  C20  111.61  3.000
 RYW  H57  C19  N18  111.59  3.000
 RYW  H58  C19  N18  111.80  3.000
 RYW  C20  C19  N18  102.31  3.000
 RYW  H59  C21  C20  121.60  3.000
 RYW  H59  C21  C22  120.27  3.000
 RYW  C20  C21  C22  118.13  3.000
 RYW  H60  C22  C23  119.00  3.000
 RYW  H60  C22  C21  119.30  3.000
 RYW  C23  C22  C21  121.70  3.000
 RYW  C28  C23  C24  121.64  3.000
 RYW  C24  C23  C22  119.63  3.000
 RYW  C28  C23  C22  118.68  3.000
 RYW  H61  C24  C25  120.26  3.000
 RYW  H61  C24  C23  121.67  3.000
 RYW  C25  C24  C23  118.04  3.000
 RYW  C20  C25  C26  108.69  3.000
 RYW  C20  C25  C24  122.29  3.000
 RYW  C26  C25  C24  129.02  3.000
 RYW  O27  C26  C25  128.02  3.000
 RYW  O27  C26  N18  125.98  3.000
 RYW  C25  C26  N18  106.00  3.000
 RYW  N29  C28  C40  119.91  3.000
 RYW  C40  C28  C23  124.19  3.000
 RYW  N29  C28  C23  115.90  3.000
 RYW  H68  C36  H69  107.39  3.000
 RYW  H68  C36  O35  107.07  3.000
 RYW  H69  C36  O35  110.29  3.000
 RYW  H68  C36  C37  110.71  3.000
 RYW  H69  C36  C37  109.44  3.000
 RYW  O35  C36  C37  111.82  3.000
 RYW  H71  C37  H70  107.53  3.000
 RYW  H71  C37  C32  109.38  3.000
 RYW  H70  C37  C32  110.50  3.000
 RYW  H71  C37  C36  109.93  3.000
 RYW  H70  C37  C36  109.46  3.000
 RYW  C32  C37  C36  110.01  3.000
 RYW  H72  C39  N38  117.14  3.000
 RYW  H72  C39  C40  119.91  3.000
 RYW  N38  C39  C40  122.95  3.000
 RYW  CL1  C40  C39  118.95  3.000
 RYW  CL1  C40  C28  123.92  3.000
 RYW  C39  C40  C28  117.08  3.000
 RYW  C3   O2   C1   118.81  3.000
 RYW  H47  C4   C5   119.46  3.000
 RYW  H47  C4   C3   122.88  3.000
 RYW  C5   C4   C3   117.66  3.000
 RYW  H49  C9   C8   120.79  3.000
 RYW  H49  C9   C3   118.68  3.000
 RYW  C8   C9   C3   120.53  3.000
 RYW  H52  O12  C11  108.62  3.000
 RYW  H53  N13  C14  119.11  3.000
 RYW  H53  N13  C10  117.53  3.000
 RYW  C14  N13  C10  123.20  3.000
 RYW  H56  C17  H54  108.74  3.000
 RYW  H56  C17  H55  107.76  3.000
 RYW  H54  C17  H55  107.83  3.000
 RYW  H56  C17  C16  110.54  3.000
 RYW  H54  C17  C16  112.15  3.000
 RYW  H55  C17  C16  109.69  3.000
 RYW  C25  C20  C21  120.19  3.000
 RYW  C21  C20  C19  130.56  3.000
 RYW  C25  C20  C19  109.25  3.000
 RYW  C30  N29  C28  118.82  3.000
 RYW  N38  C30  N31  116.63  3.000
 RYW  N38  C30  N29  124.90  3.000
 RYW  N31  C30  N29  118.47  3.000
 RYW  H62  N31  C32  118.06  3.000
 RYW  H62  N31  C30  116.09  3.000
 RYW  C32  N31  C30  124.77  3.000
 RYW  H63  C32  C33  108.27  3.000
 RYW  H63  C32  N31  107.88  3.000
 RYW  C33  C32  N31  109.83  3.000
 RYW  H63  C32  C37  108.48  3.000
 RYW  N31  C32  C37  112.87  3.000
 RYW  C33  C32  C37  109.40  3.000
 RYW  H65  C33  H64  107.44  3.000
 RYW  H65  C33  C34  109.30  3.000
 RYW  H64  C33  C34  109.66  3.000
 RYW  H65  C33  C32  110.63  3.000
 RYW  H64  C33  C32  109.83  3.000
 RYW  C34  C33  C32  109.94  3.000
 RYW  H67  C34  H66  107.39  3.000
 RYW  H67  C34  O35  110.34  3.000
 RYW  H66  C34  O35  107.12  3.000
 RYW  H67  C34  C33  109.23  3.000
 RYW  H66  C34  C33  110.44  3.000
 RYW  O35  C34  C33  112.19  3.000
 RYW  C34  O35  C36  111.94  3.000
 RYW  C30  N38  C39  116.27  3.000
 RYW  O15  C14  N13  123.77  3.000
 RYW  O15  C14  C16  121.74  3.000
 RYW  N13  C14  C16  114.47  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
 RYW  CONST_01  C7   C8   C9   C3      0.00   0.0  0
 RYW  CONST_02  C7   C5   C4   C3      0.00   0.0  0
 RYW  CONST_03  C9   C3   C4   C5      0.00   0.0  0
 RYW  CONST_04  C9   C8   C7   C5      0.00   0.0  0
 RYW  CONST_05  C4   C3   C9   C8      0.00   0.0  0
 RYW  CONST_06  C4   C5   C7   C8      0.00   0.0  0
 RYW  CONST_07  C28  C23  C22  C21   180.00   0.0  0
 RYW  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 RYW  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 RYW  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 RYW  CONST_13  C25  C20  C21  C22     0.00   0.0  0
 RYW  CONST_14  C30  N29  C28  C23   180.00   0.0  0
 RYW  CONST_15  C39  C40  C28  C23   180.00   0.0  0
 RYW  CONST_16  C20  C25  C24  C23     0.00   0.0  0
 RYW  CONST_17  C20  C21  C22  C23     0.00   0.0  0
 RYW  CONST_20  C28  C23  C24  C25   180.00   0.0  0
 RYW  CONST_21  N38  C30  N29  C28     0.00   0.0  0
 RYW  CONST_22  N38  C39  C40  C28     0.00   0.0  0
 RYW  CONST_23  N29  C30  N38  C39     0.00   0.0  0
 RYW  CONST_24  N29  C28  C40  C39     0.00   0.0  0
 RYW  CONST_25  C30  N29  C28  C40     0.00   0.0  0
 RYW  CONST_26  C30  N38  C39  C40     0.00   0.0  0
 RYW  CONST_27  C25  C26  N18  C19     0.00   0.0  0
 RYW  CONST_28  C10  C8   C9   C3    180.00   0.0  0
 RYW  CONST_29  F6   C5   C4   C3    180.00   0.0  0
 RYW  CONST_30  O2   C3   C4   C5    180.00   0.0  0
 RYW  CONST_31  C10  C8   C7   C5    180.00   0.0  0
 RYW  CONST_32  O2   C3   C9   C8    180.00   0.0  0
 RYW  CONST_33  F6   C5   C7   C8    180.00   0.0  0
 RYW  CONST_34  CL1  C40  C28  C23     0.00   0.0  0
 RYW  CONST_35  N31  C30  N29  C28   180.00   0.0  0
 RYW  CONST_36  N31  C30  N38  C39   180.00   0.0  0
 RYW  CONST_37  CL1  C40  C28  N29   180.00   0.0  0
 RYW  CONST_38  CL1  C40  C39  N38   180.00   0.0  0
 RYW  CONST_39  C32  N31  C30  N29     0.00   0.0  0
 RYW  CONST_40  N38  C30  N31  C32   180.00   0.0  0
 RYW  CONST_41  C25  C26  N18  C16   180.00   0.0  0
 RYW  CONST_42  O27  C26  N18  C19   180.00   0.0  0
 RYW  CONST_43  H49  C9   C8   C7    180.00   0.0  0
 RYW  CONST_44  H47  C4   C5   C7    180.00   0.0  0
 RYW  CONST_45  H59  C21  C20  C19     0.00   0.0  0
 RYW  CONST_46  H61  C24  C23  C22   180.00   0.0  0
 RYW  CONST_47  H59  C21  C22  C23   180.00   0.0  0
 RYW  CONST_48  H60  C22  C23  C24   180.00   0.0  0
 RYW  CONST_49  H59  C21  C20  C25   180.00   0.0  0
 RYW  CONST_50  H61  C24  C25  C26     0.00   0.0  0
 RYW  CONST_51  H61  C24  C23  C28     0.00   0.0  0
 RYW  CONST_52  H60  C22  C23  C28     0.00   0.0  0
 RYW  CONST_53  H72  C39  C40  C28   180.00   0.0  0
 RYW  CONST_54  H49  C9   C3   C4    180.00   0.0  0
 RYW  CONST_55  H48  C7   C5   C4    180.00   0.0  0
 RYW  CONST_56  H47  C4   C3   C9    180.00   0.0  0
 RYW  CONST_57  H48  C7   C8   C9    180.00   0.0  0
 RYW  CONST_58  H61  C24  C25  C20   180.00   0.0  0
 RYW  CONST_59  H60  C22  C21  C20   180.00   0.0  0
 RYW  CONST_60  H72  C39  N38  C30   180.00   0.0  0
 RYW  CONST_61  O27  C26  N18  C16     0.00   0.0  0
 RYW  CONST_62  H62  N31  C30  N29   180.00   0.0  0
 RYW  CONST_63  H62  N31  C30  N38     0.00   0.0  0
 RYW  CONST_64  C16  C14  N13  C10   180.00   0.0  0
 RYW  CONST_65  O15  C14  N13  C10     0.00   0.0  0
 RYW  CONST_66  H53  N13  C14  C16     0.00   0.0  0
 RYW  CONST_67  H53  N13  C14  O15   180.00   0.0  0
 RYW  Var_01    C33  C34  O35  C36    59.95  30.0  1
 RYW  Var_02    C34  O35  C36  C37   -60.00  30.0  1
 RYW  Var_03    O35  C36  C37  C32    56.54  30.0  1
 RYW  Var_04    O35  C34  C33  C32   -56.26  30.0  1
 RYW  Var_05    H58  C19  C20  C21    57.45  30.0  1
 RYW  Var_06    H57  C19  C20  C21   -63.33  30.0  1
 RYW  Var_07    H58  C19  C20  C25  -121.89  30.0  1
 RYW  Var_08    H57  C19  C20  C25   117.33  30.0  1
 RYW  Var_09    H58  C19  N18  C26   123.67  30.0  1
 RYW  Var_10    H57  C19  N18  C26  -115.55  30.0  1
 RYW  Var_11    H66  C34  O35  C36  -178.70  30.0  1
 RYW  Var_12    H67  C34  O35  C36   -62.10  30.0  1
 RYW  Var_13    H69  C36  C37  C32   -65.98  30.0  1
 RYW  Var_14    H68  C36  C37  C32   175.84  30.0  1
 RYW  Var_15    H66  C34  C33  C32  -175.69  30.0  1
 RYW  Var_16    H67  C34  C33  C32    66.42  30.0  1
 RYW  Var_17    H69  C36  O35  C34    62.03  30.0  1
 RYW  Var_18    H68  C36  O35  C34   178.58  30.0  1
 RYW  Var_19    H70  C37  C36  O35   178.14  30.0  1
 RYW  Var_20    H71  C37  C36  O35   -63.97  30.0  1
 RYW  Var_21    H64  C33  C34  O35    64.59  30.0  1
 RYW  Var_22    H65  C33  C34  O35  -177.87  30.0  1
 RYW  Var_23    C9   C3   O2   C1   -179.76  30.0  2
 RYW  Var_24    C4   C3   O2   C1      0.52  30.0  2
 RYW  Var_25    H58  C19  N18  C16   -65.47  30.0  1
 RYW  Var_26    H57  C19  N18  C16    55.31  30.0  1
 RYW  Var_27    H46  C1   O2   C3    179.57  30.0  3
 RYW  Var_28    H45  C1   O2   C3    -61.69  30.0  3
 RYW  Var_29    H44  C1   O2   C3     60.86  30.0  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
 RYW  chir_01  C10  N13  C11  C8   positiv
 RYW  chir_02  C16  N18  C14  C17  negativ
 RYW  chir_03  C32  C37  C33  N31  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
 RYW  plan-1  C3   0.020
 RYW  plan-1  C5   0.020
 RYW  plan-1  C7   0.020
 RYW  plan-1  C8   0.020
 RYW  plan-1  C10  0.020
 RYW  plan-1  O2   0.020
 RYW  plan-1  C4   0.020
 RYW  plan-1  F6   0.020
 RYW  plan-1  C9   0.020
 RYW  plan-1  H48  0.020
 RYW  plan-1  H47  0.020
 RYW  plan-1  H49  0.020
 RYW  plan-2  C23  0.020
 RYW  plan-2  C28  0.020
 RYW  plan-2  C39  0.020
 RYW  plan-2  C40  0.020
 RYW  plan-2  N29  0.020
 RYW  plan-2  C30  0.020
 RYW  plan-2  N31  0.020
 RYW  plan-2  N38  0.020
 RYW  plan-2  CL1  0.020
 RYW  plan-2  H72  0.020
 RYW  plan-3  C10  0.020
 RYW  plan-3  C16  0.020
 RYW  plan-3  N13  0.020
 RYW  plan-3  O15  0.020
 RYW  plan-3  H53  0.020
 RYW  plan-3  C14  0.020
 RYW  plan-4  C30  0.020
 RYW  plan-4  N31  0.020
 RYW  plan-4  C32  0.020
 RYW  plan-4  H62  0.020
 RYW  plan-5  C16  0.020
 RYW  plan-5  N18  0.020
 RYW  plan-5  C19  0.020
 RYW  plan-5  C21  0.020
 RYW  plan-5  C22  0.020
 RYW  plan-5  C23  0.020
 RYW  plan-5  C24  0.020
 RYW  plan-5  C25  0.020
 RYW  plan-5  C26  0.020
 RYW  plan-5  C28  0.020
 RYW  plan-5  C20  0.020
 RYW  plan-5  O27  0.020
 RYW  plan-5  H59  0.020
 RYW  plan-5  H60  0.020
 RYW  plan-5  H61  0.020

