# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 07:22:13 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: 7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cc2cnc(Nc3ccc(cc3)c4csc5C(=O)C=C(Oc45)N6CCOCC6)nc2n1C7CCCC7
#
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
 YR0  YR0  7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide  ligand  74  42  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YR0
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
 YR0  O36  O  O     0  -0.482  -19.1628   1.8653   6.5294
 YR0  C35  C  CR6   0   0.487  -19.3682   2.4990   7.5652
 YR0  C34  C  CR16  0  -0.632  -19.5975   3.9081   7.6455
 YR0  C33  C  CR6   0   0.700  -19.8185   4.5531   8.8429
 YR0  N37  N  NT    0  -0.513  -20.0167   5.8705   8.9683
 YR0  C38  C  CH2   0  -0.297  -20.0502   6.6971   7.7687
 YR0  C39  C  CH2   0  -0.228  -20.1955   8.1551   8.1630
 YR0  O40  O  O2    0  -0.487  -19.2305   8.5023   9.1248
 YR0  C41  C  CH2   0  -0.139  -19.3441   7.7713  10.3323
 YR0  C42  C  CH2   0  -0.395  -20.2693   6.5646  10.2194
 YR0  O32  O  O     0  -0.469  -19.8573   3.8914  10.0123
 YR0  C31  C  CR56  0   0.360  -19.6516   2.5596  10.0163
 YR0  C30  C  CR56  0  -0.435  -19.4070   1.8647   8.8692
 YR0  S29  S  S2    0   0.276  -19.2195   0.1937   9.1901
 YR0  C28  C  CR15  0  -0.563  -19.4759   0.4551  10.8616
 YR0  C27  C  CR5   0   0.155  -19.7033   1.7632  11.1971
 YR0  C24  C  CR6   0   0.084  -19.9901   2.2158  12.5636
 YR0  C23  C  CR16  0  -0.315  -19.4469   3.3802  13.1022
 YR0  C22  C  CR16  0  -0.290  -19.6817   3.7578  14.4165
 YR0  C25  C  CR16  0  -0.295  -20.7976   1.4367  13.3953
 YR0  C26  C  CR16  0  -0.334  -21.0388   1.7997  14.7033
 YR0  C21  C  CR6   0   0.353  -20.4811   2.9652  15.2441
 YR0  N20  N  NH1   0  -0.776  -20.7397   3.2094  16.5824
 YR0  C17  C  CR6   0   0.580  -20.5150   4.3047  17.3681
 YR0  N16  N  N     0  -0.493  -20.1149   5.4410  16.8278
 YR0  N18  N  N     0  -0.476  -20.7605   4.0744  18.6750
 YR0  C19  C  CR16  0  -0.068  -20.5726   5.0636  19.5230
 YR0  C9   C  CR56  0  -0.037  -20.1322   6.3099  19.0914
 YR0  C10  C  CR15  0  -0.426  -19.8421   7.5802  19.6584
 YR0  C6   C  CR5   0   0.233  -19.4733   8.3865  18.6212
 YR0  C4   C  C     0   0.497  -18.8592   9.7360  18.7125
 YR0  N1   N  NT    0  -0.438  -19.4855  10.6519  19.4693
 YR0  C2   C  CH3   0  -0.527  -18.8117  11.9061  19.7424
 YR0  C3   C  CH3   0  -0.531  -20.8777  10.5963  19.8710
 YR0  O5   O  O     0  -0.490  -17.7828   9.9473  18.1626
 YR0  C8   C  CR56  0   0.557  -19.9208   6.4201  17.7044
 YR0  N7   N  NR5   0  -0.575  -19.5141   7.6811  17.4249
 YR0  C11  C  CH1   0  -0.093  -19.3744   8.2363  16.0848
 YR0  C12  C  CH2   0  -0.450  -20.6745   8.1678  15.2419
 YR0  C13  C  CH2   0  -0.457  -20.2977   7.4288  13.9556
 YR0  C14  C  CH2   0  -0.468  -18.7932   7.6594  13.8170
 YR0  C15  C  CH2   0  -0.459  -18.2800   7.5536  15.2500
 YR0  H1   H  HCR6  0   0.286  -19.5889   4.4798   6.7298
 YR0  H2   H  HCH2  0   0.258  -20.8796   6.4074   7.1155
 YR0  H3   H  HCH2  0   0.257  -19.1228   6.5652   7.2043
 YR0  H4   H  HCH2  0   0.269  -20.0215   8.7740   7.2832
 YR0  H5   H  HCH2  0   0.227  -21.2140   8.3668   8.5092
 YR0  H6   H  HCH2  0   0.221  -19.7187   8.4198  11.1312
 YR0  H7   H  HCH2  0   0.227  -18.3415   7.4391  10.6132
 YR0  H8   H  HCH2  0   0.272  -21.3190   6.8671  10.2671
 YR0  H9   H  HCH2  0   0.285  -20.0980   5.9126  11.0720
 YR0  H10  H  HCR5  0   0.308  -19.4313  -0.3802  11.5442
 YR0  H11  H  HCR6  0   0.249  -18.7917   4.0014  12.5044
 YR0  H12  H  HCR6  0   0.298  -19.2259   4.6584  14.7934
 YR0  H13  H  HCR6  0   0.258  -21.2586   0.5352  13.0118
 YR0  H14  H  HCR6  0   0.272  -21.6731   1.1736  15.3194
 YR0  H15  H  HNH1  0   0.408  -21.1461   2.4390  17.0912
 YR0  H16  H  HCR6  0   0.275  -20.7788   4.8618  20.5690
 YR0  H17  H  HCR5  0   0.272  -19.8671   7.8568  20.7007
 YR0  H18  H  HCH3  0   0.254  -17.7420  11.7561  19.8598
 YR0  H19  H  HCH3  0   0.244  -18.9765  12.6343  18.9451
 YR0  H20  H  HCH3  0   0.250  -19.2038  12.3207  20.6694
 YR0  H21  H  HCH3  0   0.264  -21.3921   9.7643  19.4016
 YR0  H22  H  HCH3  0   0.247  -20.9728  10.4981  20.9535
 YR0  H23  H  HCH3  0   0.255  -21.3769  11.5175  19.5671
 YR0  H24  H  HCH1  0   0.282  -19.1027   9.2794  16.2169
 YR0  H25  H  HCH2  0   0.244  -21.0060   9.1828  15.0181
 YR0  H26  H  HCH2  0   0.247  -21.4894   7.6808  15.7771
 YR0  H27  H  HCH2  0   0.233  -20.8663   7.7819  13.0936
 YR0  H28  H  HCH2  0   0.236  -20.5008   6.3630  14.0659
 YR0  H29  H  HCH2  0   0.233  -18.3056   6.9472  13.1484
 YR0  H30  H  HCH2  0   0.228  -18.5990   8.6609  13.4228
 YR0  H31  H  HCH2  0   0.250  -18.1800   6.5054  15.5350
 YR0  H32  H  HCH2  0   0.248  -17.3086   8.0257  15.4000

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
 YR0  O36  C35  double    1.231  0.020  1.231
 YR0  C35  C34  single    1.430  0.020  1.430
 YR0  C35  C30  single    1.451  0.020  1.451
 YR0  C34  C33  double    1.378  0.020  1.378
 YR0  C38  C39  single    1.517  0.020  1.517
 YR0  C38  N37  single    1.457  0.020  1.457
 YR0  C39  O40  single    1.406  0.020  1.406
 YR0  C33  N37  single    1.338  0.020  1.338
 YR0  C33  O32  single    1.344  0.020  1.344
 YR0  N37  C42  single    1.453  0.020  1.453
 YR0  C30  S29  aromatic  1.712  0.020  1.712
 YR0  C30  C31  aromatic  1.363  0.020  1.363
 YR0  S29  C28  aromatic  1.711  0.020  1.711
 YR0  C42  C41  single    1.525  0.020  1.525
 YR0  O32  C31  single    1.348  0.020  1.348
 YR0  O40  C41  single    1.416  0.020  1.416
 YR0  C31  C27  aromatic  1.425  0.020  1.425
 YR0  C28  C27  aromatic  1.369  0.020  1.369
 YR0  C27  C24  single    1.468  0.020  1.468
 YR0  C24  C23  aromatic  1.393  0.020  1.393
 YR0  C24  C25  aromatic  1.397  0.020  1.397
 YR0  C23  C22  aromatic  1.388  0.020  1.388
 YR0  C25  C26  aromatic  1.379  0.020  1.379
 YR0  C22  C21  aromatic  1.397  0.020  1.397
 YR0  C13  C14  single    1.528  0.020  1.528
 YR0  C13  C12  single    1.531  0.020  1.531
 YR0  C26  C21  aromatic  1.401  0.020  1.401
 YR0  C14  C15  single    1.526  0.020  1.526
 YR0  C21  N20  single    1.385  0.020  1.385
 YR0  C12  C11  single    1.551  0.020  1.551
 YR0  C15  C11  single    1.536  0.020  1.536
 YR0  N20  C17  single    1.367  0.020  1.367
 YR0  C11  N7   single    1.457  0.020  1.457
 YR0  N16  C17  aromatic  1.320  0.020  1.320
 YR0  N16  C8   aromatic  1.328  0.020  1.328
 YR0  C17  N18  aromatic  1.350  0.020  1.350
 YR0  C8   N7   aromatic  1.354  0.020  1.354
 YR0  C8   C9   aromatic  1.407  0.020  1.407
 YR0  N7   C6   aromatic  1.389  0.020  1.389
 YR0  C3   N1   single    1.450  0.020  1.450
 YR0  N18  C19  aromatic  1.316  0.020  1.316
 YR0  N1   C2   single    1.450  0.020  1.450
 YR0  N1   C4   single    1.343  0.020  1.343
 YR0  C6   C4   single    1.485  0.020  1.485
 YR0  C6   C10  aromatic  1.364  0.020  1.364
 YR0  C9   C19  aromatic  1.390  0.020  1.390
 YR0  C9   C10  aromatic  1.421  0.020  1.421
 YR0  C4   O5   double    1.227  0.020  1.227
 YR0  C34  H1   single    0.930  0.020  1.080
 YR0  C38  H2   single    0.970  0.020  1.090
 YR0  C38  H3   single    0.970  0.020  1.090
 YR0  C39  H4   single    0.970  0.020  1.090
 YR0  C39  H5   single    0.970  0.020  1.090
 YR0  C41  H6   single    0.970  0.020  1.090
 YR0  C41  H7   single    0.970  0.020  1.090
 YR0  C42  H8   single    0.970  0.020  1.090
 YR0  C42  H9   single    0.970  0.020  1.090
 YR0  C28  H10  single    0.930  0.020  1.080
 YR0  C23  H11  single    0.930  0.020  1.080
 YR0  C22  H12  single    0.930  0.020  1.080
 YR0  C25  H13  single    0.930  0.020  1.080
 YR0  C26  H14  single    0.930  0.020  1.080
 YR0  N20  H15  single    0.860  0.020  1.020
 YR0  C19  H16  single    0.930  0.020  1.080
 YR0  C10  H17  single    0.930  0.020  1.080
 YR0  C2   H18  single    0.970  0.020  1.090
 YR0  C2   H19  single    0.970  0.020  1.090
 YR0  C2   H20  single    0.970  0.020  1.090
 YR0  C3   H21  single    0.970  0.020  1.090
 YR0  C3   H22  single    0.970  0.020  1.090
 YR0  C3   H23  single    0.970  0.020  1.090
 YR0  C11  H24  single    0.970  0.020  1.090
 YR0  C12  H25  single    0.970  0.020  1.090
 YR0  C12  H26  single    0.970  0.020  1.090
 YR0  C13  H27  single    0.970  0.020  1.090
 YR0  C13  H28  single    0.970  0.020  1.090
 YR0  C14  H29  single    0.970  0.020  1.090
 YR0  C14  H30  single    0.970  0.020  1.090
 YR0  C15  H31  single    0.970  0.020  1.090
 YR0  C15  H32  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
 YR0  C30  C35  C34  112.09  3.000
 YR0  C30  C35  O36  122.38  3.000
 YR0  C34  C35  O36  125.52  3.000
 YR0  H1   C34  C33  119.37  3.000
 YR0  H1   C34  C35  118.23  3.000
 YR0  C33  C34  C35  122.40  3.000
 YR0  O32  C33  N37  113.51  3.000
 YR0  O32  C33  C34  122.02  3.000
 YR0  N37  C33  C34  124.48  3.000
 YR0  C42  N37  C38  115.71  3.000
 YR0  C42  N37  C33  125.23  3.000
 YR0  C38  N37  C33  118.99  3.000
 YR0  H3   C38  H2   107.62  3.000
 YR0  H3   C38  C39  109.35  3.000
 YR0  H2   C38  C39  109.68  3.000
 YR0  H3   C38  N37  109.69  3.000
 YR0  H2   C38  N37  111.00  3.000
 YR0  C39  C38  N37  109.47  3.000
 YR0  H5   C39  H4   107.07  3.000
 YR0  H5   C39  O40  111.95  3.000
 YR0  H4   C39  O40  107.61  3.000
 YR0  H5   C39  C38  110.89  3.000
 YR0  H4   C39  C38  108.70  3.000
 YR0  O40  C39  C38  110.45  3.000
 YR0  C41  O40  C39  113.63  3.000
 YR0  H7   C41  H6   107.84  3.000
 YR0  H7   C41  C42  109.58  3.000
 YR0  H6   C41  C42  108.37  3.000
 YR0  H7   C41  O40  107.61  3.000
 YR0  H6   C41  O40  110.12  3.000
 YR0  C42  C41  O40  113.20  3.000
 YR0  H9   C42  H8   106.44  3.000
 YR0  H9   C42  C41  108.73  3.000
 YR0  H8   C42  C41  111.12  3.000
 YR0  H9   C42  N37  111.19  3.000
 YR0  H8   C42  N37  109.67  3.000
 YR0  C41  C42  N37  109.66  3.000
 YR0  C31  O32  C33  118.99  3.000
 YR0  C27  C31  C30  114.76  3.000
 YR0  C27  C31  O32  123.31  3.000
 YR0  C30  C31  O32  121.91  3.000
 YR0  S29  C30  C31  111.07  3.000
 YR0  C31  C30  C35  122.57  3.000
 YR0  S29  C30  C35  126.33  3.000
 YR0  C28  S29  C30   91.01  3.000
 YR0  H10  C28  C27  126.23  3.000
 YR0  H10  C28  S29  119.55  3.000
 YR0  C27  C28  S29  114.21  3.000
 YR0  C24  C27  C28  123.72  3.000
 YR0  C24  C27  C31  127.31  3.000
 YR0  C28  C27  C31  108.95  3.000
 YR0  C25  C24  C23  117.48  3.000
 YR0  C25  C24  C27  119.69  3.000
 YR0  C23  C24  C27  122.78  3.000
 YR0  H11  C23  C22  117.99  3.000
 YR0  H11  C23  C24  120.13  3.000
 YR0  C22  C23  C24  121.85  3.000
 YR0  H12  C22  C21  120.60  3.000
 YR0  H12  C22  C23  119.16  3.000
 YR0  C21  C22  C23  120.23  3.000
 YR0  H13  C25  C26  118.74  3.000
 YR0  H13  C25  C24  119.98  3.000
 YR0  C26  C25  C24  121.28  3.000
 YR0  H14  C26  C21  119.62  3.000
 YR0  H14  C26  C25  119.32  3.000
 YR0  C21  C26  C25  121.05  3.000
 YR0  N20  C21  C26  116.46  3.000
 YR0  N20  C21  C22  125.40  3.000
 YR0  C26  C21  C22  118.10  3.000
 YR0  H15  N20  C17  112.85  3.000
 YR0  H15  N20  C21  115.34  3.000
 YR0  C17  N20  C21  131.78  3.000
 YR0  N18  C17  N16  126.75  3.000
 YR0  N18  C17  N20  112.96  3.000
 YR0  N16  C17  N20  120.29  3.000
 YR0  C8   N16  C17  114.12  3.000
 YR0  C19  N18  C17  118.01  3.000
 YR0  H16  C19  C9   121.74  3.000
 YR0  H16  C19  N18  117.01  3.000
 YR0  C9   C19  N18  121.25  3.000
 YR0  C8   C9   C10  107.01  3.000
 YR0  C10  C9   C19  137.91  3.000
 YR0  C8   C9   C19  115.07  3.000
 YR0  H17  C10  C6   126.11  3.000
 YR0  H17  C10  C9   127.59  3.000
 YR0  C6   C10  C9   106.27  3.000
 YR0  N7   C6   C4   121.75  3.000
 YR0  C4   C6   C10  127.00  3.000
 YR0  N7   C6   C10  110.28  3.000
 YR0  O5   C4   N1   122.96  3.000
 YR0  O5   C4   C6   119.45  3.000
 YR0  N1   C4   C6   117.48  3.000
 YR0  C3   N1   C2   115.29  3.000
 YR0  C2   N1   C4   118.65  3.000
 YR0  C3   N1   C4   125.29  3.000
 YR0  H20  C2   H19  108.26  3.000
 YR0  H20  C2   H18  108.38  3.000
 YR0  H19  C2   H18  108.63  3.000
 YR0  H20  C2   N1   108.81  3.000
 YR0  H19  C2   N1   111.66  3.000
 YR0  H18  C2   N1   111.01  3.000
 YR0  H23  C3   H22  108.21  3.000
 YR0  H23  C3   H21  108.06  3.000
 YR0  H22  C3   H21  108.60  3.000
 YR0  H23  C3   N1   109.25  3.000
 YR0  H22  C3   N1   111.22  3.000
 YR0  H21  C3   N1   111.39  3.000
 YR0  N7   C8   C9   108.75  3.000
 YR0  C9   C8   N16  124.79  3.000
 YR0  N7   C8   N16  126.44  3.000
 YR0  C11  N7   C8   124.99  3.000
 YR0  C8   N7   C6   107.69  3.000
 YR0  C11  N7   C6   126.55  3.000
 YR0  H24  C11  C15  108.34  3.000
 YR0  H24  C11  C12  108.56  3.000
 YR0  C15  C11  C12  106.39  3.000
 YR0  H24  C11  N7   106.14  3.000
 YR0  C15  C11  N7   113.49  3.000
 YR0  C12  C11  N7   113.74  3.000
 YR0  H26  C12  H25  106.82  3.000
 YR0  H26  C12  C13  112.40  3.000
 YR0  H25  C12  C13  110.59  3.000
 YR0  H26  C12  C11  112.31  3.000
 YR0  H25  C12  C11  108.97  3.000
 YR0  C13  C12  C11  105.77  3.000
 YR0  H28  C13  H27  107.40  3.000
 YR0  H28  C13  C14  109.87  3.000
 YR0  H27  C13  C14  113.10  3.000
 YR0  H28  C13  C12  109.94  3.000
 YR0  H27  C13  C12  112.29  3.000
 YR0  C14  C13  C12  104.23  3.000
 YR0  H30  C14  H29  107.30  3.000
 YR0  H30  C14  C15  110.02  3.000
 YR0  H29  C14  C15  112.32  3.000
 YR0  H30  C14  C13  110.22  3.000
 YR0  H29  C14  C13  113.38  3.000
 YR0  C15  C14  C13  103.62  3.000
 YR0  H32  C15  H31  107.37  3.000
 YR0  H32  C15  C14  113.50  3.000
 YR0  H31  C15  C14  110.05  3.000
 YR0  H32  C15  C11  111.56  3.000
 YR0  H31  C15  C11  110.51  3.000
 YR0  C14  C15  C11  103.88  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
 YR0  CONST_01  C28  S29  C30  C31     0.00   0.0  0
 YR0  CONST_02  S29  C28  C27  C31     0.00   0.0  0
 YR0  CONST_05  C27  C28  S29  C30     0.00   0.0  0
 YR0  CONST_06  C28  C27  C31  C30     0.00   0.0  0
 YR0  CONST_07  C24  C27  C31  C30   180.00   0.0  0
 YR0  CONST_08  C27  C31  C30  S29     0.00   0.0  0
 YR0  CONST_09  C24  C27  C28  S29   180.00   0.0  0
 YR0  CONST_12  C22  C23  C24  C27   180.00   0.0  0
 YR0  CONST_13  C26  C25  C24  C27   180.00   0.0  0
 YR0  CONST_14  C21  C22  C23  C24     0.00   0.0  0
 YR0  CONST_15  C21  C26  C25  C24     0.00   0.0  0
 YR0  CONST_16  C26  C25  C24  C23     0.00   0.0  0
 YR0  CONST_17  C26  C21  C22  C23     0.00   0.0  0
 YR0  CONST_18  C25  C24  C23  C22     0.00   0.0  0
 YR0  CONST_19  C25  C26  C21  C22     0.00   0.0  0
 YR0  CONST_20  N7   C8   N16  C17   180.00   0.0  0
 YR0  CONST_21  C9   C8   N16  C17     0.00   0.0  0
 YR0  CONST_22  C9   C19  N18  C17     0.00   0.0  0
 YR0  CONST_23  C19  N18  C17  N16     0.00   0.0  0
 YR0  CONST_24  C6   N7   C8   N16   180.00   0.0  0
 YR0  CONST_25  C19  C9   C8   N16     0.00   0.0  0
 YR0  CONST_26  C10  C9   C8   N16   180.00   0.0  0
 YR0  CONST_27  C8   N16  C17  N18     0.00   0.0  0
 YR0  CONST_28  C8   C9   C19  N18     0.00   0.0  0
 YR0  CONST_29  C10  C9   C19  N18   180.00   0.0  0
 YR0  CONST_30  N7   C8   C9   C19   180.00   0.0  0
 YR0  CONST_31  C6   C10  C9   C19   180.00   0.0  0
 YR0  CONST_32  C6   N7   C8   C9      0.00   0.0  0
 YR0  CONST_33  N7   C6   C10  C9      0.00   0.0  0
 YR0  CONST_34  C8   N7   C6   C10     0.00   0.0  0
 YR0  CONST_35  N7   C8   C9   C10     0.00   0.0  0
 YR0  CONST_36  C8   C9   C10  C6      0.00   0.0  0
 YR0  CONST_37  C24  C27  C31  O32     0.00   0.0  0
 YR0  CONST_38  C11  N7   C8   N16     0.00   0.0  0
 YR0  CONST_39  C11  N7   C8   C9    180.00   0.0  0
 YR0  CONST_40  C11  N7   C6   C10   180.00   0.0  0
 YR0  CONST_41  N20  C21  C22  C23   180.00   0.0  0
 YR0  CONST_42  N20  C21  C26  C25   180.00   0.0  0
 YR0  CONST_43  C8   N16  C17  N20   180.00   0.0  0
 YR0  CONST_44  C19  N18  C17  N20   180.00   0.0  0
 YR0  CONST_45  C4   C6   C10  C9    180.00   0.0  0
 YR0  CONST_47  C8   N7   C6   C4    180.00   0.0  0
 YR0  CONST_48  H10  C28  C27  C31   180.00   0.0  0
 YR0  CONST_49  H11  C23  C24  C27     0.00   0.0  0
 YR0  CONST_50  H13  C25  C24  C27     0.00   0.0  0
 YR0  CONST_51  H12  C22  C23  C24   180.00   0.0  0
 YR0  CONST_52  H14  C26  C25  C24   180.00   0.0  0
 YR0  CONST_53  H16  C19  N18  C17   180.00   0.0  0
 YR0  CONST_54  H17  C10  C9   C19     0.00   0.0  0
 YR0  CONST_56  C2   N1   C4   C6    180.00   0.0  0
 YR0  CONST_57  O5   C4   N1   C2      0.00   0.0  0
 YR0  Var_01    N37  C33  C34  C35   178.92  30.0  1
 YR0  Var_02    S29  C30  C35  C34   178.35  30.0  1
 YR0  Var_03    C38  N37  C33  C34     2.15  30.0  2
 YR0  Var_04    C30  C35  C34  C33     0.34  30.0  1
 YR0  Var_05    C39  C38  N37  C33  -176.35  30.0  1
 YR0  Var_06    C41  C42  N37  C33   130.76  30.0  1
 YR0  Var_07    C30  C31  O32  C33    -0.07  30.0  1
 YR0  Var_08    O40  C39  C38  N37    51.06  30.0  1
 YR0  Var_09    O40  C41  C42  N37    42.88  30.0  1
 YR0  Var_10    C42  C41  O40  C39    13.00  30.0  1
 YR0  Var_11    C14  C13  C12  C11   -24.43  30.0  1
 YR0  Var_12    C13  C14  C15  C11   -38.35  30.0  1
 YR0  Var_13    C15  C14  C13  C12    39.12  30.0  1
 YR0  Var_14    C17  N20  C21  C22    12.19  30.0  2
 YR0  Var_15    N16  C17  N20  C21     8.77  30.0  2
 YR0  Var_16    N1   C4   C6   C10   -52.73  30.0  2
 YR0  Var_17    H21  C3   N1   C4     -5.67  30.0  3
 YR0  Var_18    H18  C2   N1   C4    -35.83  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
 YR0  chir_01  C11  C12  C15  N7  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
 YR0  plan-1  C35  0.020
 YR0  plan-1  O32  0.020
 YR0  plan-1  C31  0.020
 YR0  plan-1  C30  0.020
 YR0  plan-1  S29  0.020
 YR0  plan-1  C28  0.020
 YR0  plan-1  C27  0.020
 YR0  plan-1  C24  0.020
 YR0  plan-1  H10  0.020
 YR0  plan-2  C27  0.020
 YR0  plan-2  C24  0.020
 YR0  plan-2  C23  0.020
 YR0  plan-2  C22  0.020
 YR0  plan-2  C25  0.020
 YR0  plan-2  C26  0.020
 YR0  plan-2  C21  0.020
 YR0  plan-2  N20  0.020
 YR0  plan-2  H11  0.020
 YR0  plan-2  H12  0.020
 YR0  plan-2  H13  0.020
 YR0  plan-2  H14  0.020
 YR0  plan-3  C6   0.020
 YR0  plan-3  C4   0.020
 YR0  plan-3  N1   0.020
 YR0  plan-3  C2   0.020
 YR0  plan-3  C3   0.020
 YR0  plan-3  O5   0.020
 YR0  plan-4  N20  0.020
 YR0  plan-4  C17  0.020
 YR0  plan-4  N16  0.020
 YR0  plan-4  N18  0.020
 YR0  plan-4  C19  0.020
 YR0  plan-4  C9   0.020
 YR0  plan-4  C10  0.020
 YR0  plan-4  C6   0.020
 YR0  plan-4  C4   0.020
 YR0  plan-4  C8   0.020
 YR0  plan-4  N7   0.020
 YR0  plan-4  C11  0.020
 YR0  plan-4  H16  0.020
 YR0  plan-4  H17  0.020
 YR0  plan-5  C33  0.020
 YR0  plan-5  N37  0.020
 YR0  plan-5  C38  0.020
 YR0  plan-5  C42  0.020
 YR0  plan-6  O36  0.020
 YR0  plan-6  C35  0.020
 YR0  plan-6  C34  0.020
 YR0  plan-6  C30  0.020

