# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:03:18 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: 1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
#
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
 YPH  YPH  1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea  ligand  80  44  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YPH
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
 YPH  C38  C  CH2   0  -0.292   12.0099  -1.5180   1.3196
 YPH  C39  C  CH2   0  -0.458   12.2830  -2.7750   0.5071
 YPH  C40  C  CH1   0   0.066   12.8280  -2.4131  -0.8621
 YPH  O43  O  OH1   0  -0.675   13.0159  -3.6028  -1.6003
 YPH  C41  C  CH2   0  -0.473   11.8763  -1.4417  -1.5460
 YPH  C42  C  CH2   0  -0.296   11.6233  -0.2313  -0.6600
 YPH  N35  N  NT    0  -0.412   11.0889  -0.6334   0.6284
 YPH  C36  C  CH2   0  -0.298   10.7105   0.4964   1.4508
 YPH  C37  C  CH2   0  -0.206    9.4200   1.1549   1.0143
 YPH  O34  O  O2    0  -0.460    8.3747   0.2048   1.1419
 YPH  C9   C  CR6   0   0.387    7.1231   0.5652   0.8241
 YPH  C8   C  CR16  0  -0.370    6.7564   1.8200   0.3432
 YPH  C7   C  CR16  0  -0.279    5.4286   2.0873   0.0404
 YPH  C10  C  CR16  0  -0.329    6.1353  -0.4110   0.9966
 YPH  C11  C  CR16  0  -0.302    4.8209  -0.1346   0.6938
 YPH  C6   C  CR6   0  -0.020    4.4377   1.1226   0.2096
 YPH  C2   C  CR5   0   0.420    3.0449   1.3904  -0.0945
 YPH  O3   O  O     0  -0.455    2.7609   2.5815  -0.7064
 YPH  C1   C  CR15  0  -0.453    1.9078   0.6762   0.1118
 YPH  C5   C  CR56  0  -0.080    0.8466   1.4775  -0.4096
 YPH  C4   C  CR56  0   0.481    1.4352   2.6299  -0.8936
 YPH  N12  N  N     0  -0.449    0.8369   3.6581  -1.4659
 YPH  C13  C  CR16  0   0.041   -0.4736   3.4833  -1.5460
 YPH  N14  N  N     0  -0.481   -1.1863   2.4429  -1.1309
 YPH  C15  C  CR6   0   0.498   -0.5562   1.4144  -0.5527
 YPH  N44  N  NH1   0  -0.670   -1.2732   0.3693  -0.1329
 YPH  C16  C  CH2   0  -0.232   -2.7101   0.2680  -0.2751
 YPH  C17  C  CH2   0  -0.565   -3.1961  -1.0632   0.2883
 YPH  C18  C  CR6   0   0.112   -4.6856  -1.1986   0.1506
 YPH  C19  C  CR16  0  -0.298   -5.2556  -1.8399  -0.9447
 YPH  C20  C  CR16  0  -0.328   -6.6298  -1.9298  -1.0867
 YPH  C23  C  CR16  0  -0.298   -5.5466  -0.6583   1.1003
 YPH  C22  C  CR16  0  -0.289   -6.9259  -0.7473   0.9805
 YPH  C21  C  CR6   0   0.355   -7.4847  -1.3848  -0.1277
 YPH  N24  N  NH1   0  -0.786   -8.8577  -1.5641  -0.3176
 YPH  C25  C  C     0   0.723   -9.8666  -0.7713   0.1589
 YPH  O33  O  O     0  -0.495   -9.6840   0.2231   0.8373
 YPH  N26  N  NH1   0  -0.787  -11.1040  -1.2241  -0.2156
 YPH  C27  C  CR6   0   0.369  -12.3404  -0.6612   0.1118
 YPH  C28  C  CR16  0  -0.304  -12.5308   0.6962   0.3755
 YPH  C29  C  CR16  0  -0.249  -13.8053   1.1697   0.6569
 YPH  C30  C  CR16  0  -0.274  -14.9031   0.3211   0.6704
 YPH  C31  C  CR16  0  -0.246  -14.7137  -1.0265   0.3944
 YPH  C32  C  CR16  0  -0.342  -13.4462  -1.5147   0.1235
 YPH  H1   H  HCH2  0   0.240   11.5712  -1.7957   2.2805
 YPH  H2   H  HCH2  0   0.189   12.9672  -1.0149   1.5459
 YPH  H3   H  HCH2  0   0.237   12.9926  -3.4067   1.0475
 YPH  H4   H  HCH2  0   0.221   11.3544  -3.3439   0.3951
 YPH  H5   H  HCH1  0   0.186   13.7902  -1.8954  -0.7177
 YPH  H6   H  HOH1  0   0.447   13.3880  -3.3679  -2.4562
 YPH  H7   H  HCH2  0   0.234   12.2923  -1.1091  -2.5015
 YPH  H8   H  HCH2  0   0.221   10.9281  -1.9450  -1.7588
 YPH  H9   H  HCH2  0   0.191   12.5621   0.3417  -0.5447
 YPH  H10  H  HCH2  0   0.242   10.9175   0.4339  -1.1600
 YPH  H12  H  HCH2  0   0.243   10.5863   0.1520   2.4807
 YPH  H13  H  HCH2  0   0.210   11.4880   1.2778   1.4803
 YPH  H14  H  HCH2  0   0.239    9.2314   2.0230   1.6554
 YPH  H15  H  HCH2  0   0.230    9.4807   1.5190  -0.0169
 YPH  H16  H  HCR6  0   0.284    7.4852   2.6056   0.2001
 YPH  H17  H  HCR6  0   0.262    5.1786   3.0733  -0.3275
 YPH  H18  H  HCR6  0   0.267    6.4142  -1.3894   1.3669
 YPH  H19  H  HCR6  0   0.256    4.0824  -0.9143   0.8310
 YPH  H20  H  HCR5  0   0.271    1.8385  -0.2897   0.5856
 YPH  H21  H  HCR6  0   0.256   -1.0373   4.2872  -2.0064
 YPH  H22  H  HNH1  0   0.410   -0.7850  -0.3967   0.3013
 YPH  H23  H  HCH2  0   0.240   -3.2008   1.0932   0.2481
 YPH  H24  H  HCH2  0   0.241   -2.9902   0.3495  -1.3289
 YPH  H25  H  HCH2  0   0.259   -2.6961  -1.8824  -0.2350
 YPH  H26  H  HCH2  0   0.258   -2.9105  -1.1359   1.3416
 YPH  H27  H  HCR6  0   0.252   -4.6213  -2.2806  -1.7049
 YPH  H28  H  HCR6  0   0.267   -7.0449  -2.4298  -1.9540
 YPH  H29  H  HCR6  0   0.250   -5.1353  -0.1647   1.9733
 YPH  H30  H  HCR6  0   0.269   -7.5473  -0.3320   1.7577
 YPH  H31  H  HNH1  0   0.411   -9.0998  -2.2643  -1.0019
 YPH  H32  H  HNH1  0   0.411  -11.1549  -2.1403  -0.6354
 YPH  H33  H  HCR6  0   0.270  -11.7038   1.3874   0.3553
 YPH  H34  H  HCR6  0   0.257  -13.9366   2.2252   0.8584
 YPH  H35  H  HCR6  0   0.254  -15.8910   0.7041   0.8882
 YPH  H36  H  HCR6  0   0.258  -15.5542  -1.7082   0.3941
 YPH  H37  H  HCR6  0   0.267  -13.3090  -2.5706  -0.0791

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
 YPH  O43  C40  single    1.413  0.020  1.413
 YPH  C41  C40  single    1.522  0.020  1.522
 YPH  C41  C42  single    1.521  0.020  1.521
 YPH  C40  C39  single    1.517  0.020  1.517
 YPH  C42  N35  single    1.452  0.020  1.452
 YPH  C39  C38  single    1.521  0.020  1.521
 YPH  N35  C38  single    1.452  0.020  1.452
 YPH  N35  C36  single    1.448  0.020  1.448
 YPH  C36  C37  single    1.513  0.020  1.513
 YPH  O34  C37  single    1.418  0.020  1.418
 YPH  O34  C9   single    1.341  0.020  1.341
 YPH  C8   C9   aromatic  1.393  0.020  1.393
 YPH  C8   C7   aromatic  1.388  0.020  1.388
 YPH  C9   C10  aromatic  1.399  0.020  1.399
 YPH  C7   C6   aromatic  1.393  0.020  1.393
 YPH  C10  C11  aromatic  1.377  0.020  1.377
 YPH  C6   C11  aromatic  1.401  0.020  1.401
 YPH  C6   C2   single    1.450  0.020  1.450
 YPH  C1   C2   aromatic  1.359  0.020  1.359
 YPH  C1   C5   aromatic  1.428  0.020  1.428
 YPH  C2   O3   aromatic  1.369  0.020  1.369
 YPH  N44  C16  single    1.448  0.020  1.448
 YPH  N44  C15  single    1.335  0.020  1.335
 YPH  C5   C15  aromatic  1.412  0.020  1.412
 YPH  C5   C4   aromatic  1.382  0.020  1.382
 YPH  O3   C4   aromatic  1.340  0.020  1.340
 YPH  C16  C17  single    1.525  0.020  1.525
 YPH  C23  C22  aromatic  1.387  0.020  1.387
 YPH  C23  C18  aromatic  1.391  0.020  1.391
 YPH  C15  N14  aromatic  1.338  0.020  1.338
 YPH  C31  C32  aromatic  1.385  0.020  1.385
 YPH  C31  C30  aromatic  1.389  0.020  1.389
 YPH  C17  C18  single    1.502  0.020  1.502
 YPH  C4   N12  aromatic  1.320  0.020  1.320
 YPH  C22  C21  aromatic  1.395  0.020  1.395
 YPH  O33  C25  double    1.218  0.020  1.218
 YPH  C32  C27  aromatic  1.397  0.020  1.397
 YPH  C18  C19  aromatic  1.391  0.020  1.391
 YPH  C30  C29  aromatic  1.388  0.020  1.388
 YPH  N14  C13  aromatic  1.328  0.020  1.328
 YPH  C25  N26  single    1.370  0.020  1.370
 YPH  C25  N24  single    1.369  0.020  1.369
 YPH  C27  N26  single    1.397  0.020  1.397
 YPH  C27  C28  aromatic  1.396  0.020  1.396
 YPH  N12  C13  aromatic  1.325  0.020  1.325
 YPH  C21  N24  single    1.398  0.020  1.398
 YPH  C21  C20  aromatic  1.396  0.020  1.396
 YPH  C29  C28  aromatic  1.388  0.020  1.388
 YPH  C19  C20  aromatic  1.384  0.020  1.384
 YPH  C38  H1   single    0.970  0.020  1.090
 YPH  C38  H2   single    0.970  0.020  1.090
 YPH  C39  H3   single    0.970  0.020  1.090
 YPH  C39  H4   single    0.970  0.020  1.090
 YPH  C40  H5   single    0.970  0.020  1.090
 YPH  O43  H6   single    0.850  0.020  0.980
 YPH  C41  H7   single    0.970  0.020  1.090
 YPH  C41  H8   single    0.970  0.020  1.090
 YPH  C42  H9   single    0.970  0.020  1.090
 YPH  C42  H10  single    0.970  0.020  1.090
 YPH  C36  H12  single    0.970  0.020  1.090
 YPH  C36  H13  single    0.970  0.020  1.090
 YPH  C37  H14  single    0.970  0.020  1.090
 YPH  C37  H15  single    0.970  0.020  1.090
 YPH  C8   H16  single    0.930  0.020  1.080
 YPH  C7   H17  single    0.930  0.020  1.080
 YPH  C10  H18  single    0.930  0.020  1.080
 YPH  C11  H19  single    0.930  0.020  1.080
 YPH  C1   H20  single    0.930  0.020  1.080
 YPH  C13  H21  single    0.930  0.020  1.080
 YPH  N44  H22  single    0.860  0.020  1.020
 YPH  C16  H23  single    0.970  0.020  1.090
 YPH  C16  H24  single    0.970  0.020  1.090
 YPH  C17  H25  single    0.970  0.020  1.090
 YPH  C17  H26  single    0.970  0.020  1.090
 YPH  C19  H27  single    0.930  0.020  1.080
 YPH  C20  H28  single    0.930  0.020  1.080
 YPH  C23  H29  single    0.930  0.020  1.080
 YPH  C22  H30  single    0.930  0.020  1.080
 YPH  N24  H31  single    0.860  0.020  1.020
 YPH  N26  H32  single    0.860  0.020  1.020
 YPH  C28  H33  single    0.930  0.020  1.080
 YPH  C29  H34  single    0.930  0.020  1.080
 YPH  C30  H35  single    0.930  0.020  1.080
 YPH  C31  H36  single    0.930  0.020  1.080
 YPH  C32  H37  single    0.930  0.020  1.080

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
 YPH  H2   C38  H1   106.47  3.000
 YPH  H2   C38  N35  111.69  3.000
 YPH  H1   C38  N35  108.60  3.000
 YPH  H2   C38  C39  109.27  3.000
 YPH  H1   C38  C39  109.39  3.000
 YPH  N35  C38  C39  111.28  3.000
 YPH  H4   C39  H3   107.51  3.000
 YPH  H4   C39  C40  109.65  3.000
 YPH  H3   C39  C40  110.54  3.000
 YPH  H4   C39  C38  109.37  3.000
 YPH  H3   C39  C38  109.27  3.000
 YPH  C40  C39  C38  110.44  3.000
 YPH  H5   C40  C41  107.75  3.000
 YPH  H5   C40  O43  110.36  3.000
 YPH  C41  C40  O43  112.69  3.000
 YPH  H5   C40  C39  107.90  3.000
 YPH  C41  C40  C39  109.46  3.000
 YPH  O43  C40  C39  108.57  3.000
 YPH  H6   O43  C40  108.10  3.000
 YPH  H8   C41  H7   107.43  3.000
 YPH  H8   C41  C42  109.58  3.000
 YPH  H7   C41  C42  109.27  3.000
 YPH  H8   C41  C40  109.60  3.000
 YPH  H7   C41  C40  110.41  3.000
 YPH  C42  C41  C40  110.49  3.000
 YPH  H10  C42  H9   106.32  3.000
 YPH  H10  C42  N35  109.72  3.000
 YPH  H9   C42  N35  111.32  3.000
 YPH  H10  C42  C41  109.01  3.000
 YPH  H9   C42  C41  109.38  3.000
 YPH  N35  C42  C41  110.96  3.000
 YPH  C36  N35  C42  112.60  3.000
 YPH  C36  N35  C38  111.76  3.000
 YPH  C42  N35  C38  110.96  3.000
 YPH  H13  C36  H12  106.15  3.000
 YPH  H13  C36  C37  107.51  3.000
 YPH  H12  C36  C37  108.18  3.000
 YPH  H13  C36  N35  112.57  3.000
 YPH  H12  C36  N35  108.60  3.000
 YPH  C37  C36  N35  113.50  3.000
 YPH  H15  C37  H14  107.28  3.000
 YPH  H15  C37  O34  110.38  3.000
 YPH  H14  C37  O34  110.57  3.000
 YPH  H15  C37  C36  111.65  3.000
 YPH  H14  C37  C36  108.84  3.000
 YPH  O34  C37  C36  108.13  3.000
 YPH  C9   O34  C37  119.12  3.000
 YPH  C10  C9   C8   119.01  3.000
 YPH  C10  C9   O34  116.25  3.000
 YPH  C8   C9   O34  124.74  3.000
 YPH  H16  C8   C7   118.43  3.000
 YPH  H16  C8   C9   121.52  3.000
 YPH  C7   C8   C9   120.05  3.000
 YPH  H17  C7   C6   120.54  3.000
 YPH  H17  C7   C8   118.09  3.000
 YPH  C6   C7   C8   121.37  3.000
 YPH  H18  C10  C11  120.17  3.000
 YPH  H18  C10  C9   119.38  3.000
 YPH  C11  C10  C9   120.45  3.000
 YPH  H19  C11  C6   120.24  3.000
 YPH  H19  C11  C10  118.60  3.000
 YPH  C6   C11  C10  121.15  3.000
 YPH  C2   C6   C11  120.06  3.000
 YPH  C2   C6   C7   121.98  3.000
 YPH  C11  C6   C7   117.96  3.000
 YPH  C1   C2   O3   110.59  3.000
 YPH  O3   C2   C6   116.97  3.000
 YPH  C1   C2   C6   132.44  3.000
 YPH  C4   O3   C2   107.41  3.000
 YPH  H20  C1   C5   127.98  3.000
 YPH  H20  C1   C2   126.26  3.000
 YPH  C5   C1   C2   105.76  3.000
 YPH  C15  C5   C4   115.16  3.000
 YPH  C4   C5   C1   106.22  3.000
 YPH  C15  C5   C1   138.62  3.000
 YPH  N12  C4   C5   127.48  3.000
 YPH  N12  C4   O3   122.49  3.000
 YPH  C5   C4   O3   110.03  3.000
 YPH  C13  N12  C4   111.83  3.000
 YPH  H21  C13  N14  115.76  3.000
 YPH  H21  C13  N12  116.24  3.000
 YPH  N14  C13  N12  128.00  3.000
 YPH  C15  N14  C13  119.01  3.000
 YPH  N44  C15  N14  119.01  3.000
 YPH  N14  C15  C5   118.53  3.000
 YPH  N44  C15  C5   122.47  3.000
 YPH  H22  N44  C16  118.07  3.000
 YPH  H22  N44  C15  118.08  3.000
 YPH  C16  N44  C15  123.85  3.000
 YPH  H24  C16  H23  106.86  3.000
 YPH  H24  C16  C17  109.85  3.000
 YPH  H23  C16  C17  109.82  3.000
 YPH  H24  C16  N44  110.11  3.000
 YPH  H23  C16  N44  110.22  3.000
 YPH  C17  C16  N44  109.94  3.000
 YPH  H26  C17  H25  106.97  3.000
 YPH  H26  C17  C18  109.95  3.000
 YPH  H25  C17  C18  110.01  3.000
 YPH  H26  C17  C16  109.31  3.000
 YPH  H25  C17  C16  109.36  3.000
 YPH  C18  C17  C16  111.15  3.000
 YPH  C23  C18  C19  117.57  3.000
 YPH  C19  C18  C17  121.33  3.000
 YPH  C23  C18  C17  121.08  3.000
 YPH  H27  C19  C20  118.86  3.000
 YPH  H27  C19  C18  119.99  3.000
 YPH  C20  C19  C18  121.15  3.000
 YPH  H28  C20  C21  119.70  3.000
 YPH  H28  C20  C19  119.48  3.000
 YPH  C21  C20  C19  120.82  3.000
 YPH  H29  C23  C22  118.42  3.000
 YPH  H29  C23  C18  119.46  3.000
 YPH  C22  C23  C18  122.11  3.000
 YPH  H30  C22  C21  121.17  3.000
 YPH  H30  C22  C23  119.08  3.000
 YPH  C21  C22  C23  119.74  3.000
 YPH  N24  C21  C22  124.06  3.000
 YPH  N24  C21  C20  117.28  3.000
 YPH  C22  C21  C20  118.61  3.000
 YPH  H31  N24  C25  117.47  3.000
 YPH  H31  N24  C21  114.65  3.000
 YPH  C25  N24  C21  127.05  3.000
 YPH  N26  C25  O33  123.91  3.000
 YPH  N26  C25  N24  112.28  3.000
 YPH  O33  C25  N24  123.81  3.000
 YPH  H32  N26  C27  114.74  3.000
 YPH  H32  N26  C25  117.36  3.000
 YPH  C27  N26  C25  127.01  3.000
 YPH  C32  C27  C28  118.98  3.000
 YPH  C28  C27  N26  123.83  3.000
 YPH  C32  C27  N26  117.15  3.000
 YPH  H33  C28  C29  119.30  3.000
 YPH  H33  C28  C27  121.02  3.000
 YPH  C29  C28  C27  119.68  3.000
 YPH  H34  C29  C30  119.90  3.000
 YPH  H34  C29  C28  118.79  3.000
 YPH  C30  C29  C28  121.31  3.000
 YPH  H35  C30  C31  120.55  3.000
 YPH  H35  C30  C29  120.53  3.000
 YPH  C31  C30  C29  118.93  3.000
 YPH  H36  C31  C32  119.25  3.000
 YPH  H36  C31  C30  120.37  3.000
 YPH  C32  C31  C30  120.38  3.000
 YPH  H37  C32  C31  119.72  3.000
 YPH  H37  C32  C27  119.56  3.000
 YPH  C31  C32  C27  120.71  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
 YPH  CONST_01  C6   C7   C8   C9      0.00   0.0  0
 YPH  CONST_02  C6   C11  C10  C9      0.00   0.0  0
 YPH  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 YPH  CONST_04  C11  C6   C7   C8      0.00   0.0  0
 YPH  CONST_05  C2   C6   C7   C8    180.00   0.0  0
 YPH  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 YPH  CONST_07  C10  C11  C6   C7      0.00   0.0  0
 YPH  CONST_08  C1   C2   C6   C7    180.00   0.0  0
 YPH  CONST_09  O3   C2   C6   C7      0.00   0.0  0
 YPH  CONST_10  C2   C6   C11  C10   180.00   0.0  0
 YPH  CONST_11  C1   C2   C6   C11     0.00   0.0  0
 YPH  CONST_12  O3   C2   C6   C11   180.00   0.0  0
 YPH  CONST_13  C5   C1   C2   C6    180.00   0.0  0
 YPH  CONST_14  C4   O3   C2   C6    180.00   0.0  0
 YPH  CONST_15  C15  C5   C1   C2    180.00   0.0  0
 YPH  CONST_16  C4   C5   C1   C2      0.00   0.0  0
 YPH  CONST_17  C5   C4   O3   C2      0.00   0.0  0
 YPH  CONST_18  N12  C4   O3   C2    180.00   0.0  0
 YPH  CONST_19  C5   C1   C2   O3      0.00   0.0  0
 YPH  CONST_20  C1   C5   C4   O3      0.00   0.0  0
 YPH  CONST_21  C15  C5   C4   O3    180.00   0.0  0
 YPH  CONST_22  C13  N12  C4   O3    180.00   0.0  0
 YPH  CONST_23  C4   O3   C2   C1      0.00   0.0  0
 YPH  CONST_24  N14  C15  C5   C1    180.00   0.0  0
 YPH  CONST_25  N12  C4   C5   C1    180.00   0.0  0
 YPH  CONST_26  C13  N14  C15  C5      0.00   0.0  0
 YPH  CONST_27  C13  N12  C4   C5      0.00   0.0  0
 YPH  CONST_28  N14  C15  C5   C4      0.00   0.0  0
 YPH  CONST_29  N14  C13  N12  C4      0.00   0.0  0
 YPH  CONST_30  C15  C5   C4   N12     0.00   0.0  0
 YPH  CONST_31  C15  N14  C13  N12     0.00   0.0  0
 YPH  CONST_32  C21  C22  C23  C18     0.00   0.0  0
 YPH  CONST_33  C21  C20  C19  C18     0.00   0.0  0
 YPH  CONST_34  C22  C23  C18  C19     0.00   0.0  0
 YPH  CONST_35  C22  C21  C20  C19     0.00   0.0  0
 YPH  CONST_36  C23  C22  C21  C20     0.00   0.0  0
 YPH  CONST_37  C23  C18  C19  C20     0.00   0.0  0
 YPH  CONST_38  C30  C31  C32  C27     0.00   0.0  0
 YPH  CONST_39  C30  C29  C28  C27     0.00   0.0  0
 YPH  CONST_40  C31  C32  C27  C28     0.00   0.0  0
 YPH  CONST_41  C31  C30  C29  C28     0.00   0.0  0
 YPH  CONST_42  C32  C31  C30  C29     0.00   0.0  0
 YPH  CONST_43  C32  C27  C28  C29     0.00   0.0  0
 YPH  CONST_44  C7   C8   C9   O34   180.00   0.0  0
 YPH  CONST_45  C11  C10  C9   O34   180.00   0.0  0
 YPH  CONST_46  N44  C15  C5   C1      0.00   0.0  0
 YPH  CONST_47  N44  C15  C5   C4    180.00   0.0  0
 YPH  CONST_48  N44  C15  N14  C13   180.00   0.0  0
 YPH  CONST_49  C22  C23  C18  C17   180.00   0.0  0
 YPH  CONST_50  C20  C19  C18  C17   180.00   0.0  0
 YPH  CONST_51  N24  C21  C20  C19   180.00   0.0  0
 YPH  CONST_52  N24  C21  C22  C23   180.00   0.0  0
 YPH  CONST_53  C31  C32  C27  N26   180.00   0.0  0
 YPH  CONST_54  C29  C28  C27  N26   180.00   0.0  0
 YPH  CONST_55  H17  C7   C8   C9    180.00   0.0  0
 YPH  CONST_56  H19  C11  C10  C9    180.00   0.0  0
 YPH  CONST_57  H18  C10  C9   C8    180.00   0.0  0
 YPH  CONST_58  H16  C8   C9   C10   180.00   0.0  0
 YPH  CONST_59  H20  C1   C2   C6      0.00   0.0  0
 YPH  CONST_60  H21  C13  N12  C4    180.00   0.0  0
 YPH  CONST_61  H30  C22  C23  C18   180.00   0.0  0
 YPH  CONST_62  H28  C20  C19  C18   180.00   0.0  0
 YPH  CONST_63  H29  C23  C18  C19   180.00   0.0  0
 YPH  CONST_64  H27  C19  C18  C23   180.00   0.0  0
 YPH  CONST_65  H36  C31  C32  C27   180.00   0.0  0
 YPH  CONST_66  H34  C29  C28  C27   180.00   0.0  0
 YPH  CONST_67  H37  C32  C27  C28   180.00   0.0  0
 YPH  CONST_68  H35  C30  C29  C28   180.00   0.0  0
 YPH  CONST_69  H33  C28  C29  C30   180.00   0.0  0
 YPH  CONST_70  C16  N44  C15  C5    180.00   0.0  0
 YPH  CONST_71  C16  N44  C15  N14     0.00   0.0  0
 YPH  CONST_76  H22  N44  C15  C5      0.00   0.0  0
 YPH  CONST_77  H31  N24  C21  C20     0.00   0.0  0
 YPH  CONST_79  O33  C25  N24  C21     0.00   0.0  0
 YPH  CONST_80  C27  N26  C25  O33     0.00   0.0  0
 YPH  CONST_81  N26  C25  N24  C21   180.00   0.0  0
 YPH  CONST_82  C27  N26  C25  N24   180.00   0.0  0
 YPH  Var_01    C41  C42  N35  C38    59.63  30.0  1
 YPH  Var_02    C42  N35  C38  C39   -59.54  30.0  1
 YPH  Var_03    N35  C42  C41  C40   -57.45  30.0  1
 YPH  Var_04    N35  C38  C39  C40    57.13  30.0  1
 YPH  Var_05    C37  C36  N35  C38  -159.07  30.0  3
 YPH  Var_06    C8   C9   O34  C37     1.26  30.0  2
 YPH  Var_07    C23  C18  C17  C16   -84.55  30.0  2
 YPH  Var_08    O34  C37  C36  N35    62.45  30.0  3
 YPH  Var_09    C17  C16  N44  C15   178.99  30.0  3
 YPH  Var_10    C18  C17  C16  N44  -179.84  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
 YPH  chir_01  C40  O43  C41  C39  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
 YPH  plan-1  C21  0.020
 YPH  plan-1  N24  0.020
 YPH  plan-1  C25  0.020
 YPH  plan-1  O33  0.020
 YPH  plan-1  N26  0.020
 YPH  plan-1  C27  0.020
 YPH  plan-1  H31  0.020
 YPH  plan-1  H32  0.020
 YPH  plan-2  O34  0.020
 YPH  plan-2  C9   0.020
 YPH  plan-2  C8   0.020
 YPH  plan-2  C7   0.020
 YPH  plan-2  C10  0.020
 YPH  plan-2  C11  0.020
 YPH  plan-2  C6   0.020
 YPH  plan-2  C2   0.020
 YPH  plan-2  H16  0.020
 YPH  plan-2  H17  0.020
 YPH  plan-2  H18  0.020
 YPH  plan-2  H19  0.020
 YPH  plan-3  C17  0.020
 YPH  plan-3  C18  0.020
 YPH  plan-3  C19  0.020
 YPH  plan-3  C20  0.020
 YPH  plan-3  C23  0.020
 YPH  plan-3  C22  0.020
 YPH  plan-3  C21  0.020
 YPH  plan-3  N24  0.020
 YPH  plan-3  H27  0.020
 YPH  plan-3  H28  0.020
 YPH  plan-3  H29  0.020
 YPH  plan-3  H30  0.020
 YPH  plan-4  N26  0.020
 YPH  plan-4  C27  0.020
 YPH  plan-4  C28  0.020
 YPH  plan-4  C29  0.020
 YPH  plan-4  C30  0.020
 YPH  plan-4  C31  0.020
 YPH  plan-4  C32  0.020
 YPH  plan-4  H33  0.020
 YPH  plan-4  H34  0.020
 YPH  plan-4  H35  0.020
 YPH  plan-4  H36  0.020
 YPH  plan-4  H37  0.020
 YPH  plan-5  C6   0.020
 YPH  plan-5  C2   0.020
 YPH  plan-5  O3   0.020
 YPH  plan-5  C1   0.020
 YPH  plan-5  C5   0.020
 YPH  plan-5  C4   0.020
 YPH  plan-5  N12  0.020
 YPH  plan-5  C13  0.020
 YPH  plan-5  N14  0.020
 YPH  plan-5  C15  0.020
 YPH  plan-5  N44  0.020
 YPH  plan-5  H20  0.020
 YPH  plan-5  H21  0.020
 YPH  plan-6  C15  0.020
 YPH  plan-6  N44  0.020
 YPH  plan-6  C16  0.020
 YPH  plan-6  H22  0.020

