# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 21:13:18 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 1-(4-{2-[(6-{4-[2-(dimethylamino)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: CN(C)CCOc1ccc(cc1)c2oc3ncnc(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)c3c2
#
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
 WPH  WPH  1-(4-{2-[(6-{4-[2-(dimethylamino)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea  ligand  72  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WPH
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
 WPH  C35  C  CH3   0  -0.513   12.5737   1.4162   1.3321
 WPH  N36  N  NT    0  -0.404   12.4010   1.7882  -0.0570
 WPH  C39  C  CH3   0  -0.504   13.5666   2.4934  -0.5475
 WPH  C37  C  CH2   0  -0.279   12.1163   0.6522  -0.9079
 WPH  C38  C  CH2   0  -0.210   10.8411  -0.0874  -0.5759
 WPH  O34  O  O2    0  -0.469    9.7494   0.8133  -0.6515
 WPH  C9   C  CR6   0   0.375    8.5060   0.3381  -0.4549
 WPH  C10  C  CR16  0  -0.323    7.4659   1.2675  -0.5478
 WPH  C11  C  CR16  0  -0.280    6.1584   0.8718  -0.3704
 WPH  C8   C  CR16  0  -0.346    8.1985  -0.9895  -0.1739
 WPH  C7   C  CR16  0  -0.256    6.8781  -1.3763   0.0016
 WPH  C6   C  CR6   0  -0.003    5.8338  -0.4601  -0.0927
 WPH  C2   C  CR5   0   0.440    4.4509  -0.8615   0.0819
 WPH  O3   O  O     0  -0.446    4.2169  -2.1914   0.2672
 WPH  C1   C  CR15  0  -0.439    3.2863  -0.1623   0.0939
 WPH  C5   C  CR56  0  -0.076    2.2550  -1.1288   0.2986
 WPH  C4   C  CR56  0   0.498    2.8923  -2.3545   0.3948
 WPH  N12  N  N     0  -0.405    2.3353  -3.5322   0.5765
 WPH  C13  C  CR16  0   0.060    1.0183  -3.4475   0.6644
 WPH  N14  N  N     0  -0.451    0.2627  -2.3575   0.5959
 WPH  C15  C  CR6   0   0.501    0.8513  -1.1785   0.4108
 WPH  N40  N  NH1   0  -0.671    0.0848  -0.0764   0.3201
 WPH  C16  C  CH2   0  -0.223   -1.3503  -0.0810   0.4974
 WPH  C17  C  CH2   0  -0.552   -1.9510   1.2175  -0.0325
 WPH  C18  C  CR6   0   0.135   -3.4468   1.2209   0.1021
 WPH  C23  C  CR16  0  -0.270   -4.2543   0.6836  -0.8929
 WPH  C22  C  CR16  0  -0.272   -5.6342   0.6301  -0.7826
 WPH  C19  C  CR16  0  -0.272   -4.0754   1.7132   1.2394
 WPH  C20  C  CR16  0  -0.313   -5.4511   1.6664   1.3717
 WPH  C21  C  CR6   0   0.385   -6.2522   1.1246   0.3658
 WPH  N24  N  NH1   0  -0.796   -7.6332   1.1450   0.5754
 WPH  C25  C  C     0   0.749   -8.6090   0.5029  -0.1530
 WPH  O33  O  O     0  -0.441   -8.3851  -0.2128  -1.1010
 WPH  N26  N  NH1   0  -0.794   -9.8690   0.7723   0.3285
 WPH  C27  C  CR6   0   0.399  -11.0868   0.2875  -0.1616
 WPH  C28  C  CR16  0  -0.281  -11.2114  -0.8712  -0.9274
 WPH  C29  C  CR16  0  -0.216  -12.4694  -1.2874  -1.3362
 WPH  C30  C  CR16  0  -0.242  -13.6123  -0.5814  -0.9945
 WPH  C31  C  CR16  0  -0.214  -13.4865   0.5667  -0.2277
 WPH  C32  C  CR16  0  -0.326  -12.2373   0.9987   0.1820
 WPH  H1   H  HCH3  0   0.232   12.8489   2.2947   1.9156
 WPH  H2   H  HCH3  0   0.230   11.6481   1.0305   1.7587
 WPH  H3   H  HCH3  0   0.195   13.3572   0.6579   1.4853
 WPH  H5   H  HCH3  0   0.196   14.4828   1.8827  -0.5420
 WPH  H6   H  HCH3  0   0.221   13.4026   2.8290  -1.5728
 WPH  H7   H  HCH3  0   0.225   13.7588   3.3767   0.0626
 WPH  H8   H  HCH2  0   0.230   12.0598   1.0010  -1.9430
 WPH  H9   H  HCH2  0   0.206   12.9227  -0.1013  -0.8844
 WPH  H10  H  HCH2  0   0.236   10.7257  -0.9009  -1.3005
 WPH  H11  H  HCH2  0   0.224   10.8913  -0.5475   0.4166
 WPH  H12  H  HCR6  0   0.239    7.6933   2.3029  -0.7691
 WPH  H13  H  HCR6  0   0.217    5.3771   1.6160  -0.4568
 WPH  H14  H  HCR6  0   0.260    8.9692  -1.7425  -0.0910
 WPH  H15  H  HCR6  0   0.255    6.6732  -2.4165   0.2140
 WPH  H16  H  HCR5  0   0.213    3.1856   0.9039  -0.0272
 WPH  H17  H  HCR6  0   0.233    0.4864  -4.3798   0.8149
 WPH  H18  H  HNH1  0   0.363    0.5511   0.8138   0.3319
 WPH  H19  H  HCH2  0   0.256   -1.7695  -0.9321  -0.0389
 WPH  H20  H  HCH2  0   0.227   -1.6201  -0.2157   1.5507
 WPH  H21  H  HCH2  0   0.223   -1.5269   2.0696   0.5089
 WPH  H22  H  HCH2  0   0.243   -1.6699   1.3419  -1.0818
 WPH  H23  H  HCR6  0   0.221   -3.7981   0.2927  -1.7948
 WPH  H24  H  HCR6  0   0.284   -6.2130   0.2044  -1.5848
 WPH  H25  H  HCR6  0   0.213   -3.4880   2.1461   2.0405
 WPH  H26  H  HCR6  0   0.216   -5.9066   2.0604   2.2734
 WPH  H27  H  HNH1  0   0.360   -7.9121   1.5928   1.4323
 WPH  H28  H  HNH1  0   0.359   -9.9626   1.5187   0.9965
 WPH  H29  H  HCR6  0   0.275  -10.3434  -1.4448  -1.2077
 WPH  H30  H  HCR6  0   0.229  -12.5499  -2.1876  -1.9313
 WPH  H31  H  HCR6  0   0.225  -14.5866  -0.9212  -1.3178
 WPH  H32  H  HCR6  0   0.225  -14.3629   1.1366   0.0513
 WPH  H33  H  HCR6  0   0.214  -12.1571   1.9031   0.7756

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
 WPH  C35  N36  single    1.448  0.020  1.448
 WPH  N36  C39  single    1.448  0.020  1.448
 WPH  N36  C37  single    1.448  0.020  1.448
 WPH  C37  C38  single    1.511  0.020  1.511
 WPH  O34  C38  single    1.417  0.020  1.417
 WPH  O34  C9   single    1.346  0.020  1.346
 WPH  C8   C9   aromatic  1.391  0.020  1.391
 WPH  C8   C7   aromatic  1.387  0.020  1.387
 WPH  C9   C10  aromatic  1.398  0.020  1.398
 WPH  C7   C6   aromatic  1.393  0.020  1.393
 WPH  C10  C11  aromatic  1.378  0.020  1.378
 WPH  C6   C11  aromatic  1.399  0.020  1.399
 WPH  C6   C2   single    1.451  0.020  1.451
 WPH  C1   C2   aromatic  1.358  0.020  1.358
 WPH  C1   C5   aromatic  1.428  0.020  1.428
 WPH  C2   O3   aromatic  1.363  0.020  1.363
 WPH  N40  C16  single    1.446  0.020  1.446
 WPH  N40  C15  single    1.345  0.020  1.345
 WPH  C5   C15  aromatic  1.409  0.020  1.409
 WPH  C5   C4   aromatic  1.385  0.020  1.385
 WPH  O3   C4   aromatic  1.341  0.020  1.341
 WPH  C16  C17  single    1.526  0.020  1.526
 WPH  C23  C22  aromatic  1.385  0.020  1.385
 WPH  C23  C18  aromatic  1.390  0.020  1.390
 WPH  C31  C32  aromatic  1.384  0.020  1.384
 WPH  C31  C30  aromatic  1.386  0.020  1.386
 WPH  C15  N14  aromatic  1.331  0.020  1.331
 WPH  C17  C18  single    1.502  0.020  1.502
 WPH  O33  C25  double    1.209  0.020  1.209
 WPH  C22  C21  aromatic  1.395  0.020  1.395
 WPH  C32  C27  aromatic  1.396  0.020  1.396
 WPH  C4   N12  aromatic  1.315  0.020  1.315
 WPH  C18  C19  aromatic  1.390  0.020  1.390
 WPH  C30  C29  aromatic  1.386  0.020  1.386
 WPH  C25  N24  single    1.377  0.020  1.377
 WPH  C25  N26  single    1.375  0.020  1.375
 WPH  N14  C13  aromatic  1.328  0.020  1.328
 WPH  C21  N24  single    1.397  0.020  1.397
 WPH  C21  C20  aromatic  1.395  0.020  1.395
 WPH  C27  N26  single    1.399  0.020  1.399
 WPH  C27  C28  aromatic  1.394  0.020  1.394
 WPH  N12  C13  aromatic  1.323  0.020  1.323
 WPH  C19  C20  aromatic  1.383  0.020  1.383
 WPH  C29  C28  aromatic  1.387  0.020  1.387
 WPH  C35  H1   single    0.970  0.020  1.090
 WPH  C35  H2   single    0.970  0.020  1.090
 WPH  C35  H3   single    0.970  0.020  1.090
 WPH  C39  H5   single    0.970  0.020  1.090
 WPH  C39  H6   single    0.970  0.020  1.090
 WPH  C39  H7   single    0.970  0.020  1.090
 WPH  C37  H8   single    0.970  0.020  1.090
 WPH  C37  H9   single    0.970  0.020  1.090
 WPH  C38  H10  single    0.970  0.020  1.090
 WPH  C38  H11  single    0.970  0.020  1.090
 WPH  C10  H12  single    0.930  0.020  1.080
 WPH  C11  H13  single    0.930  0.020  1.080
 WPH  C8   H14  single    0.930  0.020  1.080
 WPH  C7   H15  single    0.930  0.020  1.080
 WPH  C1   H16  single    0.930  0.020  1.080
 WPH  C13  H17  single    0.930  0.020  1.080
 WPH  N40  H18  single    0.860  0.020  1.020
 WPH  C16  H19  single    0.970  0.020  1.090
 WPH  C16  H20  single    0.970  0.020  1.090
 WPH  C17  H21  single    0.970  0.020  1.090
 WPH  C17  H22  single    0.970  0.020  1.090
 WPH  C23  H23  single    0.930  0.020  1.080
 WPH  C22  H24  single    0.930  0.020  1.080
 WPH  C19  H25  single    0.930  0.020  1.080
 WPH  C20  H26  single    0.930  0.020  1.080
 WPH  N24  H27  single    0.860  0.020  1.020
 WPH  N26  H28  single    0.860  0.020  1.020
 WPH  C28  H29  single    0.930  0.020  1.080
 WPH  C29  H30  single    0.930  0.020  1.080
 WPH  C30  H31  single    0.930  0.020  1.080
 WPH  C31  H32  single    0.930  0.020  1.080
 WPH  C32  H33  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
 WPH  H3   C35  H2   107.83  3.000
 WPH  H3   C35  H1   107.51  3.000
 WPH  H2   C35  H1   106.87  3.000
 WPH  H3   C35  N36  113.27  3.000
 WPH  H2   C35  N36  111.41  3.000
 WPH  H1   C35  N36  109.66  3.000
 WPH  C37  N36  C39  109.96  3.000
 WPH  C37  N36  C35  112.68  3.000
 WPH  C39  N36  C35  110.73  3.000
 WPH  H7   C39  H6   107.63  3.000
 WPH  H7   C39  H5   107.45  3.000
 WPH  H6   C39  H5   107.48  3.000
 WPH  H7   C39  N36  110.30  3.000
 WPH  H6   C39  N36  110.31  3.000
 WPH  H5   C39  N36  113.45  3.000
 WPH  H9   C37  H8   105.99  3.000
 WPH  H9   C37  C38  106.12  3.000
 WPH  H8   C37  C38  108.69  3.000
 WPH  H9   C37  N36  112.30  3.000
 WPH  H8   C37  N36  108.44  3.000
 WPH  C38  C37  N36  114.89  3.000
 WPH  H11  C38  H10  107.00  3.000
 WPH  H11  C38  O34  110.53  3.000
 WPH  H10  C38  O34  110.83  3.000
 WPH  H11  C38  C37  111.47  3.000
 WPH  H10  C38  C37  107.88  3.000
 WPH  O34  C38  C37  109.10  3.000
 WPH  C9   O34  C38  118.66  3.000
 WPH  C8   C9   C10  118.91  3.000
 WPH  C10  C9   O34  116.30  3.000
 WPH  C8   C9   O34  124.79  3.000
 WPH  H12  C10  C11  120.02  3.000
 WPH  H12  C10  C9   119.54  3.000
 WPH  C11  C10  C9   120.44  3.000
 WPH  H13  C11  C6   120.20  3.000
 WPH  H13  C11  C10  118.51  3.000
 WPH  C6   C11  C10  121.29  3.000
 WPH  H14  C8   C7   118.35  3.000
 WPH  H14  C8   C9   121.52  3.000
 WPH  C7   C8   C9   120.13  3.000
 WPH  H15  C7   C6   120.28  3.000
 WPH  H15  C7   C8   118.27  3.000
 WPH  C6   C7   C8   121.46  3.000
 WPH  C2   C6   C7   121.65  3.000
 WPH  C2   C6   C11  120.57  3.000
 WPH  C7   C6   C11  117.77  3.000
 WPH  C1   C2   O3   110.72  3.000
 WPH  O3   C2   C6   116.75  3.000
 WPH  C1   C2   C6   132.53  3.000
 WPH  C4   O3   C2   107.53  3.000
 WPH  H16  C1   C5   128.18  3.000
 WPH  H16  C1   C2   126.03  3.000
 WPH  C5   C1   C2   105.79  3.000
 WPH  C15  C5   C4   114.94  3.000
 WPH  C4   C5   C1   106.06  3.000
 WPH  C15  C5   C1   139.00  3.000
 WPH  N12  C4   C5   127.39  3.000
 WPH  N12  C4   O3   122.71  3.000
 WPH  C5   C4   O3   109.90  3.000
 WPH  C13  N12  C4   111.93  3.000
 WPH  H17  C13  N14  115.72  3.000
 WPH  H17  C13  N12  116.28  3.000
 WPH  N14  C13  N12  128.00  3.000
 WPH  C15  N14  C13  118.86  3.000
 WPH  N40  C15  N14  118.89  3.000
 WPH  N14  C15  C5   118.88  3.000
 WPH  N40  C15  C5   122.22  3.000
 WPH  H18  N40  C16  117.51  3.000
 WPH  H18  N40  C15  117.41  3.000
 WPH  C16  N40  C15  123.67  3.000
 WPH  H20  C16  H19  106.40  3.000
 WPH  H20  C16  C17  109.97  3.000
 WPH  H19  C16  C17  110.02  3.000
 WPH  H20  C16  N40  111.27  3.000
 WPH  H19  C16  N40  108.90  3.000
 WPH  C17  C16  N40  110.21  3.000
 WPH  H22  C17  H21  106.64  3.000
 WPH  H22  C17  C18  109.99  3.000
 WPH  H21  C17  C18  109.85  3.000
 WPH  H22  C17  C16  109.21  3.000
 WPH  H21  C17  C16  109.76  3.000
 WPH  C18  C17  C16  111.28  3.000
 WPH  C19  C18  C23  117.40  3.000
 WPH  C19  C18  C17  121.65  3.000
 WPH  C23  C18  C17  120.91  3.000
 WPH  H23  C23  C22  118.14  3.000
 WPH  H23  C23  C18  119.39  3.000
 WPH  C22  C23  C18  122.46  3.000
 WPH  H24  C22  C21  121.03  3.000
 WPH  H24  C22  C23  119.42  3.000
 WPH  C21  C22  C23  119.55  3.000
 WPH  H25  C19  C20  118.82  3.000
 WPH  H25  C19  C18  120.09  3.000
 WPH  C20  C19  C18  121.09  3.000
 WPH  H26  C20  C21  119.96  3.000
 WPH  H26  C20  C19  119.03  3.000
 WPH  C21  C20  C19  121.02  3.000
 WPH  N24  C21  C20  116.98  3.000
 WPH  C20  C21  C22  118.48  3.000
 WPH  N24  C21  C22  124.52  3.000
 WPH  H27  N24  C25  117.49  3.000
 WPH  H27  N24  C21  114.10  3.000
 WPH  C25  N24  C21  127.92  3.000
 WPH  N26  C25  O33  124.07  3.000
 WPH  N26  C25  N24  111.89  3.000
 WPH  O33  C25  N24  124.04  3.000
 WPH  H28  N26  C27  114.12  3.000
 WPH  H28  N26  C25  117.58  3.000
 WPH  C27  N26  C25  127.36  3.000
 WPH  C32  C27  C28  119.01  3.000
 WPH  C28  C27  N26  123.91  3.000
 WPH  C32  C27  N26  117.05  3.000
 WPH  H29  C28  C29  119.63  3.000
 WPH  H29  C28  C27  120.88  3.000
 WPH  C29  C28  C27  119.49  3.000
 WPH  H30  C29  C30  119.86  3.000
 WPH  H30  C29  C28  118.64  3.000
 WPH  C30  C29  C28  121.50  3.000
 WPH  H31  C30  C31  120.49  3.000
 WPH  H31  C30  C29  120.61  3.000
 WPH  C31  C30  C29  118.90  3.000
 WPH  H32  C31  C32  119.37  3.000
 WPH  H32  C31  C30  120.35  3.000
 WPH  C32  C31  C30  120.28  3.000
 WPH  H33  C32  C31  119.28  3.000
 WPH  H33  C32  C27  119.91  3.000
 WPH  C31  C32  C27  120.81  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
 WPH  CONST_01  C6   C7   C8   C9      0.00   0.0  0
 WPH  CONST_02  C6   C11  C10  C9      0.00   0.0  0
 WPH  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 WPH  CONST_04  C7   C6   C11  C10     0.00   0.0  0
 WPH  CONST_05  C2   C6   C11  C10   180.00   0.0  0
 WPH  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 WPH  CONST_07  C8   C7   C6   C11     0.00   0.0  0
 WPH  CONST_08  C1   C2   C6   C11     0.00   0.0  0
 WPH  CONST_09  O3   C2   C6   C11   180.00   0.0  0
 WPH  CONST_10  C2   C6   C7   C8    180.00   0.0  0
 WPH  CONST_11  C1   C2   C6   C7    180.00   0.0  0
 WPH  CONST_12  O3   C2   C6   C7      0.00   0.0  0
 WPH  CONST_13  C5   C1   C2   C6    180.00   0.0  0
 WPH  CONST_14  C4   O3   C2   C6    180.00   0.0  0
 WPH  CONST_15  C15  C5   C1   C2    180.00   0.0  0
 WPH  CONST_16  C4   C5   C1   C2      0.00   0.0  0
 WPH  CONST_17  C5   C4   O3   C2      0.00   0.0  0
 WPH  CONST_18  N12  C4   O3   C2    180.00   0.0  0
 WPH  CONST_19  C5   C1   C2   O3      0.00   0.0  0
 WPH  CONST_20  C1   C5   C4   O3      0.00   0.0  0
 WPH  CONST_21  C15  C5   C4   O3    180.00   0.0  0
 WPH  CONST_22  C13  N12  C4   O3    180.00   0.0  0
 WPH  CONST_23  C4   O3   C2   C1      0.00   0.0  0
 WPH  CONST_24  N14  C15  C5   C1    180.00   0.0  0
 WPH  CONST_25  N12  C4   C5   C1    180.00   0.0  0
 WPH  CONST_26  C13  N14  C15  C5      0.00   0.0  0
 WPH  CONST_27  C13  N12  C4   C5      0.00   0.0  0
 WPH  CONST_28  N14  C15  C5   C4      0.00   0.0  0
 WPH  CONST_29  N14  C13  N12  C4      0.00   0.0  0
 WPH  CONST_30  C15  C5   C4   N12     0.00   0.0  0
 WPH  CONST_31  C15  N14  C13  N12     0.00   0.0  0
 WPH  CONST_32  C21  C22  C23  C18     0.00   0.0  0
 WPH  CONST_33  C21  C20  C19  C18     0.00   0.0  0
 WPH  CONST_34  C20  C21  C22  C23     0.00   0.0  0
 WPH  CONST_35  C20  C19  C18  C23     0.00   0.0  0
 WPH  CONST_36  C19  C18  C23  C22     0.00   0.0  0
 WPH  CONST_37  C19  C20  C21  C22     0.00   0.0  0
 WPH  CONST_38  C30  C31  C32  C27     0.00   0.0  0
 WPH  CONST_39  C30  C29  C28  C27     0.00   0.0  0
 WPH  CONST_40  C31  C32  C27  C28     0.00   0.0  0
 WPH  CONST_41  C31  C30  C29  C28     0.00   0.0  0
 WPH  CONST_42  C32  C31  C30  C29     0.00   0.0  0
 WPH  CONST_43  C32  C27  C28  C29     0.00   0.0  0
 WPH  CONST_44  C7   C8   C9   O34   180.00   0.0  0
 WPH  CONST_45  C11  C10  C9   O34   180.00   0.0  0
 WPH  CONST_46  N40  C15  C5   C1      0.00   0.0  0
 WPH  CONST_47  N40  C15  C5   C4    180.00   0.0  0
 WPH  CONST_48  N40  C15  N14  C13   180.00   0.0  0
 WPH  CONST_49  C22  C23  C18  C17   180.00   0.0  0
 WPH  CONST_50  C20  C19  C18  C17   180.00   0.0  0
 WPH  CONST_51  N24  C21  C22  C23   180.00   0.0  0
 WPH  CONST_52  N24  C21  C20  C19   180.00   0.0  0
 WPH  CONST_53  C31  C32  C27  N26   180.00   0.0  0
 WPH  CONST_54  C29  C28  C27  N26   180.00   0.0  0
 WPH  CONST_55  H15  C7   C8   C9    180.00   0.0  0
 WPH  CONST_56  H13  C11  C10  C9    180.00   0.0  0
 WPH  CONST_57  H14  C8   C9   C10   180.00   0.0  0
 WPH  CONST_58  H12  C10  C9   C8    180.00   0.0  0
 WPH  CONST_59  H16  C1   C2   C6      0.00   0.0  0
 WPH  CONST_60  H17  C13  N12  C4    180.00   0.0  0
 WPH  CONST_61  H24  C22  C23  C18   180.00   0.0  0
 WPH  CONST_62  H26  C20  C19  C18   180.00   0.0  0
 WPH  CONST_63  H25  C19  C18  C23   180.00   0.0  0
 WPH  CONST_64  H23  C23  C18  C19   180.00   0.0  0
 WPH  CONST_65  H32  C31  C32  C27   180.00   0.0  0
 WPH  CONST_66  H30  C29  C28  C27   180.00   0.0  0
 WPH  CONST_67  H33  C32  C27  C28   180.00   0.0  0
 WPH  CONST_68  H31  C30  C29  C28   180.00   0.0  0
 WPH  CONST_69  H29  C28  C29  C30   180.00   0.0  0
 WPH  CONST_70  C16  N40  C15  C5    180.00   0.0  0
 WPH  CONST_71  C16  N40  C15  N14     0.00   0.0  0
 WPH  CONST_72  C25  N24  C21  C22     0.00   0.0  0
 WPH  CONST_73  C25  N24  C21  C20   180.00   0.0  0
 WPH  CONST_76  H18  N40  C15  C5      0.00   0.0  0
 WPH  CONST_77  H27  N24  C21  C22   180.00   0.0  0
 WPH  CONST_78  H28  N26  C27  C28   180.00   0.0  0
 WPH  CONST_79  O33  C25  N24  C21     0.00   0.0  0
 WPH  CONST_80  C27  N26  C25  O33     0.00   0.0  0
 WPH  CONST_81  N26  C25  N24  C21   180.00   0.0  0
 WPH  CONST_82  C27  N26  C25  N24   180.00   0.0  0
 WPH  Var_01    C8   C9   O34  C38     0.22  30.0  2
 WPH  Var_02    C23  C18  C17  C16   -87.27  30.0  2
 WPH  Var_03    C17  C16  N40  C15  -164.70  30.0  3
 WPH  Var_04    C18  C17  C16  N40   178.29  30.0  3
 WPH  Var_05    H10  C38  O34  C9     58.10  30.0  3
 WPH  Var_06    C38  C37  N36  C35    61.59  30.0  3
 WPH  Var_07    O34  C38  C37  N36    58.05  30.0  3
 WPH  Var_08    H5   C39  N36  C35    63.16  30.0  3
 WPH  Var_09    H1   C35  N36  C39    52.70  30.0  3

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
 WPH  plan-1  O34  0.020
 WPH  plan-1  C9   0.020
 WPH  plan-1  C10  0.020
 WPH  plan-1  C11  0.020
 WPH  plan-1  C8   0.020
 WPH  plan-1  C7   0.020
 WPH  plan-1  C6   0.020
 WPH  plan-1  C2   0.020
 WPH  plan-1  H12  0.020
 WPH  plan-1  H13  0.020
 WPH  plan-1  H14  0.020
 WPH  plan-1  H15  0.020
 WPH  plan-2  C17  0.020
 WPH  plan-2  C18  0.020
 WPH  plan-2  C23  0.020
 WPH  plan-2  C22  0.020
 WPH  plan-2  C19  0.020
 WPH  plan-2  C20  0.020
 WPH  plan-2  C21  0.020
 WPH  plan-2  N24  0.020
 WPH  plan-2  H23  0.020
 WPH  plan-2  H24  0.020
 WPH  plan-2  H25  0.020
 WPH  plan-2  H26  0.020
 WPH  plan-3  N26  0.020
 WPH  plan-3  C27  0.020
 WPH  plan-3  C28  0.020
 WPH  plan-3  C29  0.020
 WPH  plan-3  C30  0.020
 WPH  plan-3  C31  0.020
 WPH  plan-3  C32  0.020
 WPH  plan-3  H29  0.020
 WPH  plan-3  H30  0.020
 WPH  plan-3  H31  0.020
 WPH  plan-3  H32  0.020
 WPH  plan-3  H33  0.020
 WPH  plan-4  C6   0.020
 WPH  plan-4  C2   0.020
 WPH  plan-4  O3   0.020
 WPH  plan-4  C1   0.020
 WPH  plan-4  C5   0.020
 WPH  plan-4  C4   0.020
 WPH  plan-4  N12  0.020
 WPH  plan-4  C13  0.020
 WPH  plan-4  N14  0.020
 WPH  plan-4  C15  0.020
 WPH  plan-4  N40  0.020
 WPH  plan-4  H16  0.020
 WPH  plan-4  H17  0.020
 WPH  plan-5  C21  0.020
 WPH  plan-5  N24  0.020
 WPH  plan-5  C25  0.020
 WPH  plan-5  O33  0.020
 WPH  plan-5  N26  0.020
 WPH  plan-5  C27  0.020
 WPH  plan-5  H27  0.020
 WPH  plan-5  H28  0.020
 WPH  plan-6  C15  0.020
 WPH  plan-6  N40  0.020
 WPH  plan-6  C16  0.020
 WPH  plan-6  H18  0.020

