# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:55:09 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCn1ccc2ncnc(Nc3ccc(Oc4cccc(NC(=O)NC5CCCCC5)c4)c(Cl)c3)c12
#
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
 W2R  W2R  1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea  ligand  73  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 PERFECT
;

data_comp_W2R
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
 W2R  C1   C   CR16  0  -0.206   3.1770   4.3696   0.7634
 W2R  C2   C   CR16  0  -0.339   4.1328   3.4441   1.1393
 W2R  C3   C   CR16  0  -0.261  -1.5998   1.3600   0.4886
 W2R  C4   C   CR16  0  -0.338   2.1829   4.0404  -0.1483
 W2R  C5   C   CR16  0  -0.374  -0.3287   1.7912   0.1457
 W2R  C6   C   CR15  0  -0.396  -7.9280   0.3679   2.1097
 W2R  C7   C   CR16  0  -0.423   3.1258   1.8051  -0.3070
 W2R  C8   C   CR16  0  -0.308  -2.2179   1.3535  -1.8271
 W2R  C9   C   CR15  0   0.002  -7.8400  -0.5874   1.1364
 W2R  C10  C   CR16  0   0.032  -5.0748   2.5296   2.5363
 W2R  C11  C   CR56  0   0.202  -6.7050   1.0841   2.0664
 W2R  C12  C   CR56  0   0.199  -5.9266   0.5210   1.0390
 W2R  C13  C   CR6   0   0.397   4.1236   2.1483   0.6084
 W2R  C14  C   CR6   0   0.369  -2.5607   1.1448  -0.4942
 W2R  C15  C   CR6   0   0.347   2.1847   2.7571  -0.6650
 W2R  C16  C   CR6   0   0.422   0.0197   2.0012  -1.1831
 W2R  C17  C   CR6   0  -0.124  -0.9413   1.7660  -2.1623
 W2R  C18  C   CR6   0   0.513  -4.6639   1.0924   0.7953
 W2R  C19  C   C     0   0.765   5.3585  -0.0162   0.6641
 W2R  C20  C   CH2   0  -0.421   9.0153  -3.9522   0.8211
 W2R  C21  C   CH2   0  -0.433   8.4475  -3.2941  -0.4319
 W2R  C22  C   CH2   0  -0.429   7.9855  -3.9642   1.9462
 W2R  C23  C   CH2   0  -0.414   7.9296  -1.8904  -0.1309
 W2R  C24  C   CH2   0  -0.432   7.4669  -2.5611   2.2477
 W2R  C25  C   CH1   0  -0.054   6.8926  -1.9102   0.9928
 W2R  C27  C   CH2   0  -0.108  -5.2384  -2.4867   0.1573
 W2R  C28  C   CH2   0  -0.172  -3.5996  -5.3342  -1.4552
 W2R  C29  C   CH2   0  -0.147  -3.9438  -4.3664  -0.3533
 W2R  N30  N   N     0  -0.398  -6.2800   2.1081   2.8300
 W2R  N31  N   N     0  -0.449  -4.2635   2.0850   1.5732
 W2R  N32  N   NR5   0  -0.518  -6.6495  -0.5057   0.4778
 W2R  N34  N   NH1   0  -0.793   5.1210   1.2862   1.0440
 W2R  N35  N   NH1   0  -0.687   6.4036  -0.5823   1.3088
 W2R  O36  O   O     0  -0.474   4.6783  -0.6086  -0.1619
 W2R  O37  O   OH1   0  -0.628  -2.9251  -4.6530  -2.4877
 W2R  O38  O   O2    0  -0.490   1.2413   2.4043  -1.6039
 W2R  O39  O   O2    0  -0.461  -4.8664  -3.4121  -0.8247
 W2R  CL1  CL  CL    0  -0.070  -0.5297   2.0102  -3.8219
 W2R  H1   H   HCR6  0   0.261   3.2090   5.3650   1.1862
 W2R  H2   H   HCR6  0   0.240   4.9016   3.7272   1.8482
 W2R  H3   H   HCR6  0   0.278  -1.8282   1.1852   1.5288
 W2R  H4   H   HCR6  0   0.253   1.4353   4.7621  -0.4502
 W2R  H5   H   HCR6  0   0.278   0.3986   1.9447   0.9317
 W2R  H6   H   HCR5  0   0.246  -8.7617   0.5360   2.7716
 W2R  H7   H   HCR6  0   0.313   3.0778   0.8195  -0.7406
 W2R  H8   H   HCR6  0   0.257  -2.9494   1.1962  -2.6098
 W2R  H9   H   HCR5  0   0.262  -8.5555  -1.3442   0.8537
 W2R  H10  H   HCR6  0   0.227  -4.6804   3.3453   3.1337
 W2R  H11  H   HCH2  0   0.230   9.3437  -4.9704   0.5994
 W2R  H12  H   HCH2  0   0.205   9.9046  -3.4021   1.1471
 W2R  H13  H   HCH2  0   0.231   9.2050  -3.2499  -1.2175
 W2R  H14  H   HCH2  0   0.213   7.6290  -3.9070  -0.8249
 W2R  H15  H   HCH2  0   0.212   7.1439  -4.6038   1.6590
 W2R  H16  H   HCH2  0   0.231   8.4126  -4.4023   2.8507
 W2R  H17  H   HCH2  0   0.193   8.7649  -1.2482   0.1712
 W2R  H18  H   HCH2  0   0.244   7.4923  -1.4438  -1.0269
 W2R  H19  H   HCH2  0   0.237   6.7030  -2.5965   3.0280
 W2R  H20  H   HCH2  0   0.195   8.2879  -1.9441   2.6323
 W2R  H21  H   HCH1  0   0.251   6.0339  -2.5021   0.6649
 W2R  H22  H   HCH2  0   0.235  -5.7677  -1.0180  -1.3543
 W2R  H23  H   HCH2  0   0.271  -7.0926  -2.0239  -0.8349
 W2R  H24  H   HCH2  0   0.200  -4.3610  -1.9577   0.5561
 W2R  H25  H   HCH2  0   0.200  -5.7305  -2.9772   1.0092
 W2R  H26  H   HCH2  0   0.185  -2.9807  -6.1241  -1.0113
 W2R  H27  H   HCH2  0   0.194  -4.5181  -5.8158  -1.8154
 W2R  H28  H   HCH2  0   0.189  -4.3645  -4.9363   0.4861
 W2R  H29  H   HCH2  0   0.202  -3.0324  -3.8756   0.0166
 W2R  H30  H   HNH1  0   0.382  -4.2819   0.1599  -0.9608
 W2R  H31  H   HNH1  0   0.365   5.7376   1.6791   1.7387
 W2R  H32  H   HNH1  0   0.346   6.9906  -0.0105   1.8967
 W2R  H33  H   HOH1  0   0.428  -2.7000  -5.2935  -3.1680
 W2R  N33  N   NH1   0  -0.784  -3.8445   0.6624  -0.2076
 W2R  C26  C   CH2   0  -0.370  -6.2070  -1.4990  -0.4783

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
 W2R  C22  C20  single    1.525  0.020  1.525
 W2R  C22  C24  single    1.526  0.020  1.526
 W2R  C20  C21  single    1.525  0.020  1.525
 W2R  C24  C25  single    1.526  0.020  1.526
 W2R  C21  C23  single    1.526  0.020  1.526
 W2R  C25  C23  single    1.529  0.020  1.529
 W2R  C25  N35  single    1.450  0.020  1.450
 W2R  O36  C19  double    1.223  0.020  1.223
 W2R  N35  C19  single    1.352  0.020  1.352
 W2R  C19  N34  single    1.377  0.020  1.377
 W2R  CL1  C17  single    1.727  0.020  1.727
 W2R  N34  C13  single    1.388  0.020  1.388
 W2R  C7   C13  aromatic  1.397  0.020  1.397
 W2R  C7   C15  aromatic  1.386  0.020  1.386
 W2R  O38  C15  single    1.377  0.020  1.377
 W2R  O38  C16  single    1.354  0.020  1.354
 W2R  C13  C2   aromatic  1.400  0.020  1.400
 W2R  C17  C16  aromatic  1.392  0.020  1.392
 W2R  C17  C8   aromatic  1.383  0.020  1.383
 W2R  C15  C4   aromatic  1.383  0.020  1.383
 W2R  C16  C5   aromatic  1.390  0.020  1.390
 W2R  C8   C14  aromatic  1.392  0.020  1.392
 W2R  C2   C1   aromatic  1.383  0.020  1.383
 W2R  C4   C1   aromatic  1.388  0.020  1.388
 W2R  C5   C3   aromatic  1.385  0.020  1.385
 W2R  C14  C3   aromatic  1.391  0.020  1.391
 W2R  C14  N33  single    1.401  0.020  1.401
 W2R  N33  C18  single    1.365  0.020  1.365
 W2R  N31  C18  aromatic  1.323  0.020  1.323
 W2R  N31  C10  aromatic  1.335  0.020  1.335
 W2R  C18  C12  aromatic  1.407  0.020  1.407
 W2R  C10  N30  aromatic  1.310  0.020  1.310
 W2R  C12  N32  aromatic  1.375  0.020  1.375
 W2R  C12  C11  aromatic  1.407  0.020  1.407
 W2R  O37  C28  single    1.409  0.020  1.409
 W2R  C26  N32  single    1.448  0.020  1.448
 W2R  C26  C27  single    1.522  0.020  1.522
 W2R  N30  C11  aromatic  1.346  0.020  1.346
 W2R  N32  C9   aromatic  1.363  0.020  1.363
 W2R  C11  C6   aromatic  1.418  0.020  1.418
 W2R  C28  C29  single    1.506  0.020  1.506
 W2R  C9   C6   aromatic  1.367  0.020  1.367
 W2R  O39  C27  single    1.400  0.020  1.400
 W2R  O39  C29  single    1.409  0.020  1.409
 W2R  C1   H1   single    0.930  0.020  1.080
 W2R  C2   H2   single    0.930  0.020  1.080
 W2R  C3   H3   single    0.930  0.020  1.080
 W2R  C4   H4   single    0.930  0.020  1.080
 W2R  C5   H5   single    0.930  0.020  1.080
 W2R  C6   H6   single    0.930  0.020  1.080
 W2R  C7   H7   single    0.930  0.020  1.080
 W2R  C8   H8   single    0.930  0.020  1.080
 W2R  C9   H9   single    0.930  0.020  1.080
 W2R  C10  H10  single    0.930  0.020  1.080
 W2R  C20  H11  single    0.970  0.020  1.090
 W2R  C20  H12  single    0.970  0.020  1.090
 W2R  C21  H13  single    0.970  0.020  1.090
 W2R  C21  H14  single    0.970  0.020  1.090
 W2R  C22  H15  single    0.970  0.020  1.090
 W2R  C22  H16  single    0.970  0.020  1.090
 W2R  C23  H17  single    0.970  0.020  1.090
 W2R  C23  H18  single    0.970  0.020  1.090
 W2R  C24  H19  single    0.970  0.020  1.090
 W2R  C24  H20  single    0.970  0.020  1.090
 W2R  C25  H21  single    0.970  0.020  1.090
 W2R  C26  H22  single    0.970  0.020  1.090
 W2R  C26  H23  single    0.970  0.020  1.090
 W2R  C27  H24  single    0.970  0.020  1.090
 W2R  C27  H25  single    0.970  0.020  1.090
 W2R  C28  H26  single    0.970  0.020  1.090
 W2R  C28  H27  single    0.970  0.020  1.090
 W2R  C29  H28  single    0.970  0.020  1.090
 W2R  C29  H29  single    0.970  0.020  1.090
 W2R  N33  H30  single    0.860  0.020  1.020
 W2R  N34  H31  single    0.860  0.020  1.020
 W2R  N35  H32  single    0.860  0.020  1.020
 W2R  O37  H33  single    0.850  0.020  0.980

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
 W2R  H1   C1   C4   119.73  3.000
 W2R  H1   C1   C2   119.28  3.000
 W2R  C4   C1   C2   120.99  3.000
 W2R  H2   C2   C13  119.64  3.000
 W2R  H2   C2   C1   119.58  3.000
 W2R  C13  C2   C1   120.78  3.000
 W2R  H3   C3   C14  120.64  3.000
 W2R  H3   C3   C5   118.89  3.000
 W2R  C14  C3   C5   120.46  3.000
 W2R  H4   C4   C15  121.02  3.000
 W2R  H4   C4   C1   121.32  3.000
 W2R  C15  C4   C1   117.66  3.000
 W2R  H5   C5   C16  120.32  3.000
 W2R  H5   C5   C3   118.76  3.000
 W2R  C16  C5   C3   120.91  3.000
 W2R  H6   C6   C11  127.39  3.000
 W2R  H6   C6   C9   126.60  3.000
 W2R  C11  C6   C9   106.01  3.000
 W2R  H7   C7   C15  119.61  3.000
 W2R  H7   C7   C13  121.34  3.000
 W2R  C15  C7   C13  119.06  3.000
 W2R  H8   C8   C17  119.45  3.000
 W2R  H8   C8   C14  120.27  3.000
 W2R  C17  C8   C14  120.28  3.000
 W2R  H9   C9   N32  119.64  3.000
 W2R  H9   C9   C6   129.35  3.000
 W2R  N32  C9   C6   111.00  3.000
 W2R  H10  C10  N31  115.24  3.000
 W2R  H10  C10  N30  116.92  3.000
 W2R  N31  C10  N30  127.84  3.000
 W2R  N30  C11  C12  122.96  3.000
 W2R  N30  C11  C6   129.73  3.000
 W2R  C12  C11  C6   107.30  3.000
 W2R  N32  C12  C18  134.76  3.000
 W2R  N32  C12  C11  107.82  3.000
 W2R  C18  C12  C11  117.42  3.000
 W2R  N34  C13  C7   124.48  3.000
 W2R  C7   C13  C2   118.72  3.000
 W2R  N34  C13  C2   116.80  3.000
 W2R  N33  C14  C8   118.24  3.000
 W2R  N33  C14  C3   122.79  3.000
 W2R  C8   C14  C3   118.89  3.000
 W2R  O38  C15  C7   117.74  3.000
 W2R  O38  C15  C4   119.44  3.000
 W2R  C7   C15  C4   122.80  3.000
 W2R  O38  C16  C17  117.05  3.000
 W2R  C17  C16  C5   118.30  3.000
 W2R  O38  C16  C5   124.65  3.000
 W2R  CL1  C17  C16  119.18  3.000
 W2R  C16  C17  C8   121.14  3.000
 W2R  CL1  C17  C8   119.68  3.000
 W2R  N33  C18  N31  119.13  3.000
 W2R  N31  C18  C12  118.32  3.000
 W2R  N33  C18  C12  122.56  3.000
 W2R  O36  C19  N35  123.31  3.000
 W2R  N35  C19  N34  113.43  3.000
 W2R  O36  C19  N34  123.25  3.000
 W2R  H12  C20  H11  106.52  3.000
 W2R  H12  C20  C22  109.42  3.000
 W2R  H11  C20  C22  110.21  3.000
 W2R  H12  C20  C21  109.27  3.000
 W2R  H11  C20  C21  110.33  3.000
 W2R  C22  C20  C21  110.98  3.000
 W2R  H14  C21  H13  106.42  3.000
 W2R  H14  C21  C23  109.38  3.000
 W2R  H13  C21  C23  109.88  3.000
 W2R  H14  C21  C20  109.36  3.000
 W2R  H13  C21  C20  110.50  3.000
 W2R  C23  C21  C20  111.17  3.000
 W2R  H16  C22  H15  106.46  3.000
 W2R  H16  C22  C24  109.76  3.000
 W2R  H15  C22  C24  109.12  3.000
 W2R  H16  C22  C20  110.49  3.000
 W2R  H15  C22  C20  109.27  3.000
 W2R  C24  C22  C20  111.60  3.000
 W2R  H18  C23  H17  106.95  3.000
 W2R  H18  C23  C25  109.67  3.000
 W2R  H17  C23  C25  108.78  3.000
 W2R  H18  C23  C21  110.49  3.000
 W2R  H17  C23  C21  109.55  3.000
 W2R  C25  C23  C21  111.29  3.000
 W2R  H20  C24  H19  106.93  3.000
 W2R  H20  C24  C25  109.28  3.000
 W2R  H19  C24  C25  109.75  3.000
 W2R  H20  C24  C22  109.40  3.000
 W2R  H19  C24  C22  110.43  3.000
 W2R  C25  C24  C22  110.95  3.000
 W2R  H21  C25  N35  107.23  3.000
 W2R  H21  C25  C24  108.14  3.000
 W2R  N35  C25  C24  109.78  3.000
 W2R  H21  C25  C23  108.62  3.000
 W2R  N35  C25  C23  112.15  3.000
 W2R  C24  C25  C23  110.77  3.000
 W2R  H25  C27  H24  106.91  3.000
 W2R  H25  C27  O39  111.57  3.000
 W2R  H24  C27  O39  111.13  3.000
 W2R  H25  C27  C26  109.16  3.000
 W2R  H24  C27  C26  110.30  3.000
 W2R  O39  C27  C26  107.76  3.000
 W2R  H27  C28  H26  106.79  3.000
 W2R  H27  C28  O37  111.85  3.000
 W2R  H26  C28  O37  111.99  3.000
 W2R  H27  C28  C29  109.31  3.000
 W2R  H26  C28  C29  107.18  3.000
 W2R  O37  C28  C29  109.56  3.000
 W2R  H29  C29  H28  106.98  3.000
 W2R  H29  C29  O39  110.68  3.000
 W2R  H28  C29  O39  110.88  3.000
 W2R  H29  C29  C28  110.10  3.000
 W2R  H28  C29  C28  108.25  3.000
 W2R  O39  C29  C28  109.88  3.000
 W2R  C11  N30  C10  114.08  3.000
 W2R  C18  N31  C10  119.33  3.000
 W2R  C26  N32  C12  128.38  3.000
 W2R  C26  N32  C9   123.01  3.000
 W2R  C12  N32  C9   107.86  3.000
 W2R  H31  N34  C19  116.93  3.000
 W2R  H31  N34  C13  114.42  3.000
 W2R  C19  N34  C13  128.65  3.000
 W2R  H32  N35  C25  116.75  3.000
 W2R  H32  N35  C19  119.36  3.000
 W2R  C25  N35  C19  122.70  3.000
 W2R  H33  O37  C28  107.98  3.000
 W2R  C16  O38  C15  118.86  3.000
 W2R  C29  O39  C27  112.78  3.000
 W2R  H30  N33  C18  116.54  3.000
 W2R  H30  N33  C14  114.67  3.000
 W2R  C18  N33  C14  126.30  3.000
 W2R  H23  C26  H22  106.07  3.000
 W2R  H23  C26  N32  107.35  3.000
 W2R  H22  C26  N32  110.52  3.000
 W2R  H23  C26  C27  109.95  3.000
 W2R  H22  C26  C27  111.40  3.000
 W2R  N32  C26  C27  111.34  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
 W2R  CONST_01  C7   C13  C2   C1      0.00   0.0  0
 W2R  CONST_02  C7   C15  C4   C1      0.00   0.0  0
 W2R  CONST_03  C15  C7   C13  C2      0.00   0.0  0
 W2R  CONST_04  C15  C4   C1   C2      0.00   0.0  0
 W2R  CONST_05  C17  C16  C5   C3      0.00   0.0  0
 W2R  CONST_06  C17  C8   C14  C3      0.00   0.0  0
 W2R  CONST_07  C13  C7   C15  C4      0.00   0.0  0
 W2R  CONST_08  C13  C2   C1   C4      0.00   0.0  0
 W2R  CONST_09  C8   C17  C16  C5      0.00   0.0  0
 W2R  CONST_10  C8   C14  C3   C5      0.00   0.0  0
 W2R  CONST_11  C18  C12  C11  C6    180.00   0.0  0
 W2R  CONST_12  N32  C12  C11  C6      0.00   0.0  0
 W2R  CONST_13  C10  N30  C11  C6    180.00   0.0  0
 W2R  CONST_14  C12  N32  C9   C6      0.00   0.0  0
 W2R  CONST_15  C18  C12  N32  C9    180.00   0.0  0
 W2R  CONST_16  C11  C12  N32  C9      0.00   0.0  0
 W2R  CONST_17  C12  C11  C6   C9      0.00   0.0  0
 W2R  CONST_18  N30  C11  C6   C9    180.00   0.0  0
 W2R  CONST_19  C12  C18  N31  C10     0.00   0.0  0
 W2R  CONST_20  C12  C11  N30  C10     0.00   0.0  0
 W2R  CONST_21  N31  C18  C12  C11     0.00   0.0  0
 W2R  CONST_22  N31  C10  N30  C11     0.00   0.0  0
 W2R  CONST_23  N32  C9   C6   C11     0.00   0.0  0
 W2R  CONST_24  C16  C17  C8   C14     0.00   0.0  0
 W2R  CONST_25  C16  C5   C3   C14     0.00   0.0  0
 W2R  CONST_26  N30  C10  N31  C18     0.00   0.0  0
 W2R  CONST_27  N30  C11  C12  C18     0.00   0.0  0
 W2R  CONST_28  N32  C12  C11  N30   180.00   0.0  0
 W2R  CONST_29  N32  C12  C18  N31   180.00   0.0  0
 W2R  CONST_30  N34  C13  C2   C1    180.00   0.0  0
 W2R  CONST_31  O38  C15  C4   C1    180.00   0.0  0
 W2R  CONST_32  O38  C16  C5   C3    180.00   0.0  0
 W2R  CONST_33  CL1  C17  C16  C5    180.00   0.0  0
 W2R  CONST_34  N33  C14  C3   C5    180.00   0.0  0
 W2R  CONST_35  C26  N32  C9   C6    180.00   0.0  0
 W2R  CONST_36  O38  C16  C17  C8    180.00   0.0  0
 W2R  CONST_37  N33  C18  N31  C10   180.00   0.0  0
 W2R  CONST_38  N33  C18  C12  C11   180.00   0.0  0
 W2R  CONST_39  C26  N32  C12  C11   180.00   0.0  0
 W2R  CONST_40  O38  C15  C7   C13   180.00   0.0  0
 W2R  CONST_41  CL1  C17  C8   C14   180.00   0.0  0
 W2R  CONST_42  N34  C13  C7   C15   180.00   0.0  0
 W2R  CONST_43  N33  C14  C8   C17   180.00   0.0  0
 W2R  CONST_44  C26  N32  C12  C18     0.00   0.0  0
 W2R  CONST_45  N33  C18  C12  N32     0.00   0.0  0
 W2R  CONST_46  H7   C7   C13  C2    180.00   0.0  0
 W2R  CONST_47  H4   C4   C1   C2    180.00   0.0  0
 W2R  CONST_48  H8   C8   C14  C3    180.00   0.0  0
 W2R  CONST_49  H2   C2   C1   C4    180.00   0.0  0
 W2R  CONST_50  H3   C3   C14  C8    180.00   0.0  0
 W2R  CONST_51  H10  C10  N30  C11   180.00   0.0  0
 W2R  CONST_52  H9   C9   C6   C11   180.00   0.0  0
 W2R  CONST_53  H6   C6   C11  C12   180.00   0.0  0
 W2R  CONST_54  H1   C1   C2   C13   180.00   0.0  0
 W2R  CONST_55  H5   C5   C3   C14   180.00   0.0  0
 W2R  CONST_56  C19  N34  C13  C2    180.00   0.0  0
 W2R  CONST_57  C19  N34  C13  C7      0.00   0.0  0
 W2R  CONST_58  H31  N34  C13  C2      0.00   0.0  0
 W2R  CONST_59  O36  C19  N34  C13     0.00   0.0  0
 W2R  CONST_60  O36  C19  N35  C25     0.00   0.0  0
 W2R  CONST_61  N35  C19  N34  C13   180.00   0.0  0
 W2R  CONST_62  N34  C19  N35  C25   180.00   0.0  0
 W2R  CONST_63  H32  N35  C19  O36   180.00   0.0  0
 W2R  Var_01    C25  C24  C22  C20    55.85  30.0  1
 W2R  Var_02    C25  C23  C21  C20   -55.82  30.0  1
 W2R  Var_03    C24  C22  C20  C21   -55.42  30.0  1
 W2R  Var_04    C23  C21  C20  C22    55.21  30.0  1
 W2R  Var_05    C18  N33  C14  C3     45.62  30.0  2
 W2R  Var_06    C14  N33  C18  C12  -177.94  30.0  2
 W2R  Var_07    C17  C16  O38  C15   174.53  30.0  2
 W2R  Var_08    C27  C26  N32  C9    -98.60  30.0  3
 W2R  Var_09    O39  C27  C26  N32   179.68  30.0  3
 W2R  Var_10    C28  C29  O39  C27   179.46  30.0  3
 W2R  Var_11    O39  C29  C28  O37    65.10  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
 W2R  chir_01  C25  C24  C23  N35  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
 W2R  plan-1  C1   0.020
 W2R  plan-1  C2   0.020
 W2R  plan-1  C4   0.020
 W2R  plan-1  C7   0.020
 W2R  plan-1  C13  0.020
 W2R  plan-1  C15  0.020
 W2R  plan-1  N34  0.020
 W2R  plan-1  O38  0.020
 W2R  plan-1  H1   0.020
 W2R  plan-1  H2   0.020
 W2R  plan-1  H4   0.020
 W2R  plan-1  H7   0.020
 W2R  plan-2  C3   0.020
 W2R  plan-2  C5   0.020
 W2R  plan-2  C8   0.020
 W2R  plan-2  C14  0.020
 W2R  plan-2  C16  0.020
 W2R  plan-2  C17  0.020
 W2R  plan-2  O38  0.020
 W2R  plan-2  CL1  0.020
 W2R  plan-2  H3   0.020
 W2R  plan-2  H5   0.020
 W2R  plan-2  H8   0.020
 W2R  plan-2  N33  0.020
 W2R  plan-3  C6   0.020
 W2R  plan-3  C9   0.020
 W2R  plan-3  C10  0.020
 W2R  plan-3  C11  0.020
 W2R  plan-3  C12  0.020
 W2R  plan-3  C18  0.020
 W2R  plan-3  N30  0.020
 W2R  plan-3  N31  0.020
 W2R  plan-3  N32  0.020
 W2R  plan-3  H6   0.020
 W2R  plan-3  H9   0.020
 W2R  plan-3  H10  0.020
 W2R  plan-3  N33  0.020
 W2R  plan-3  C26  0.020
 W2R  plan-4  C13  0.020
 W2R  plan-4  C19  0.020
 W2R  plan-4  C25  0.020
 W2R  plan-4  N34  0.020
 W2R  plan-4  N35  0.020
 W2R  plan-4  O36  0.020
 W2R  plan-4  H31  0.020
 W2R  plan-4  H32  0.020

