# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 07:21:08 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
#
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
 GWR  GWR  8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione  ligand  52  32  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GWR
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
 GWR  C13  C   CR6   0   0.580   97.5281  90.6015  59.1156
 GWR  C15  C   CH2   0  -0.433   99.7530  88.6312  60.4484
 GWR  C17  C   CR5   0   0.729   99.1422  90.2196  62.2712
 GWR  C20  C   CH3   0  -0.532   96.5074  93.4690  62.1678
 GWR  C21  C   CH2   0  -0.161   96.0350  92.8287  55.3657
 GWR  C22  C   CR16  0  -0.299  102.2329  88.6875  60.8800
 GWR  C24  C   CR6   0   0.345  100.2617  90.2292  64.3036
 GWR  C26  C   CR16  0  -0.196  102.6601  90.2410  58.6191
 GWR  C28  C   CR16  0  -0.255  101.3236  91.1154  64.3399
 GWR  C11  C   CR56  0   0.127   98.0798  90.5772  60.4215
 GWR  C12  C   CR56  0   0.450   97.7514  91.4962  61.3811
 GWR  C14  C   CH2   0  -0.301   95.9554  91.7657  57.6519
 GWR  C16  C   CR6   0   0.751   96.2651  92.5971  59.9103
 GWR  C18  C   CH2   0  -0.464   96.7112  92.7007  56.7163
 GWR  C19  C   CR6   0   0.129  101.1523  89.0496  60.0843
 GWR  C23  C   CR16  0  -0.293  101.3804  89.8269  58.9522
 GWR  C25  C   CR16  0  -0.196  103.5212  89.0924  60.5605
 GWR  C27  C   CR6   0  -0.048  103.7216  89.8684  59.4308
 GWR  C29  C   CR16  0  -0.290   99.5301  89.9090  65.4318
 GWR  C30  C   CR6   0  -0.035  101.6521  91.6868  65.5589
 GWR  C31  C   CR16  0  -0.260   99.8826  90.4980  66.6377
 GWR  C32  C   CR16  0  -0.209  100.9414  91.3913  66.7123
 GWR  N07  N   NR5   0  -0.543   98.9987  89.7330  61.0334
 GWR  N08  N   NR6   0  -0.614   96.6000  91.6398  58.9598
 GWR  N09  N   NR6   0  -0.594   96.8536  92.4927  61.1475
 GWR  N10  N   N     0  -0.504   98.4121  91.2789  62.5354
 GWR  O03  O   O2    0  -0.504   99.9688  89.6075  63.1039
 GWR  O04  O   O     0  -0.474   97.7942  89.8404  58.1982
 GWR  O05  O   O     0  -0.485   95.4798  93.4926  59.6670
 GWR  O06  O   OH1   0  -0.668   96.0153  91.5638  54.7394
 GWR  CL1  CL  CL    0  -0.125  105.3269  90.3731  59.0184
 GWR  CL2  CL  CL    0  -0.114  102.9804  92.7926  65.6340
 GWR  H1   H   HCH2  0   0.304   99.2036  88.2972  59.5726
 GWR  H2   H   HCH2  0   0.301   99.7639  87.8036  61.1566
 GWR  H3   H   HCH3  0   0.269   97.0175  93.2015  63.0867
 GWR  H4   H   HCH3  0   0.259   96.8186  94.4680  61.8690
 GWR  H5   H   HCH3  0   0.260   95.4350  93.4682  62.3484
 GWR  H6   H   HCH2  0   0.207   96.5805  93.5668  54.7644
 GWR  H7   H   HCH2  0   0.195   95.0195  93.2235  55.5055
 GWR  H8   H   HCR6  0   0.267  102.0771  88.0753  61.7593
 GWR  H9   H   HCR6  0   0.280  102.8273  90.8416  57.7352
 GWR  H10  H   HCR6  0   0.298  101.8840  91.3430  63.4424
 GWR  H11  H   HCH2  0   0.259   94.9385  92.1213  57.8054
 GWR  H12  H   HCH2  0   0.265   95.8859  90.7698  57.2248
 GWR  H13  H   HCH2  0   0.235   97.7376  92.3488  56.5827
 GWR  H14  H   HCH2  0   0.239   96.7731  93.6972  57.1586
 GWR  H15  H   HCR6  0   0.268  100.5524  90.1085  58.3127
 GWR  H16  H   HCR6  0   0.280  104.3549  88.8025  61.1854
 GWR  H17  H   HCR6  0   0.284   98.7083  89.2077  65.3734
 GWR  H18  H   HCR6  0   0.279   99.3250  90.2593  67.5331
 GWR  H19  H   HCR6  0   0.286  101.2112  91.8453  67.6557
 GWR  H20  H   HOH1  0   0.452   95.5201  91.6388  53.9191

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
 GWR  O06  C21  single    1.412  0.020  1.412
 GWR  C21  C18  single    1.516  0.020  1.516
 GWR  C18  C14  single    1.523  0.020  1.523
 GWR  C14  N08  single    1.464  0.020  1.464
 GWR  O04  C13  double    1.221  0.020  1.221
 GWR  C26  C23  aromatic  1.386  0.020  1.386
 GWR  C26  C27  aromatic  1.387  0.020  1.387
 GWR  C23  C19  aromatic  1.392  0.020  1.392
 GWR  N08  C13  single    1.401  0.020  1.401
 GWR  N08  C16  single    1.390  0.020  1.390
 GWR  CL1  C27  single    1.733  0.020  1.733
 GWR  C13  C11  single    1.418  0.020  1.418
 GWR  C27  C25  aromatic  1.385  0.020  1.385
 GWR  O05  C16  double    1.216  0.020  1.216
 GWR  C16  N09  single    1.374  0.020  1.374
 GWR  C19  C15  single    1.505  0.020  1.505
 GWR  C19  C22  aromatic  1.390  0.020  1.390
 GWR  C15  N07  single    1.458  0.020  1.458
 GWR  C11  N07  aromatic  1.390  0.020  1.390
 GWR  C11  C12  aromatic  1.369  0.020  1.369
 GWR  C25  C22  aromatic  1.388  0.020  1.388
 GWR  N07  C17  aromatic  1.338  0.020  1.338
 GWR  N09  C12  single    1.362  0.020  1.362
 GWR  N09  C20  single    1.454  0.020  1.454
 GWR  C12  N10  aromatic  1.348  0.020  1.348
 GWR  C17  N10  aromatic  1.313  0.020  1.313
 GWR  C17  O03  single    1.323  0.020  1.323
 GWR  O03  C24  single    1.383  0.020  1.383
 GWR  C28  C24  aromatic  1.384  0.020  1.384
 GWR  C28  C30  aromatic  1.386  0.020  1.386
 GWR  CL2  C30  single    1.730  0.020  1.730
 GWR  C24  C29  aromatic  1.382  0.020  1.382
 GWR  C30  C32  aromatic  1.387  0.020  1.387
 GWR  C29  C31  aromatic  1.388  0.020  1.388
 GWR  C32  C31  aromatic  1.387  0.020  1.387
 GWR  C15  H1   single    0.970  0.020  1.090
 GWR  C15  H2   single    0.970  0.020  1.090
 GWR  C20  H3   single    0.970  0.020  1.090
 GWR  C20  H4   single    0.970  0.020  1.090
 GWR  C20  H5   single    0.970  0.020  1.090
 GWR  C21  H6   single    0.970  0.020  1.090
 GWR  C21  H7   single    0.970  0.020  1.090
 GWR  C22  H8   single    0.930  0.020  1.080
 GWR  C26  H9   single    0.930  0.020  1.080
 GWR  C28  H10  single    0.930  0.020  1.080
 GWR  C14  H11  single    0.970  0.020  1.090
 GWR  C14  H12  single    0.970  0.020  1.090
 GWR  C18  H13  single    0.970  0.020  1.090
 GWR  C18  H14  single    0.970  0.020  1.090
 GWR  C23  H15  single    0.930  0.020  1.080
 GWR  C25  H16  single    0.930  0.020  1.080
 GWR  C29  H17  single    0.930  0.020  1.080
 GWR  C31  H18  single    0.930  0.020  1.080
 GWR  C32  H19  single    0.930  0.020  1.080
 GWR  O06  H20  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
 GWR  O04  C13  N08  121.50  3.000
 GWR  N08  C13  C11  111.89  3.000
 GWR  O04  C13  C11  126.61  3.000
 GWR  H2   C15  H1   107.19  3.000
 GWR  H2   C15  N07  108.57  3.000
 GWR  H1   C15  N07  107.11  3.000
 GWR  H2   C15  C19  111.05  3.000
 GWR  H1   C15  C19  111.13  3.000
 GWR  N07  C15  C19  111.59  3.000
 GWR  O03  C17  N10  126.42  3.000
 GWR  O03  C17  N07  118.75  3.000
 GWR  N10  C17  N07  114.83  3.000
 GWR  H5   C20  H4   109.17  3.000
 GWR  H5   C20  H3   108.83  3.000
 GWR  H4   C20  H3   108.94  3.000
 GWR  H5   C20  N09  110.54  3.000
 GWR  H4   C20  N09  110.84  3.000
 GWR  H3   C20  N09  108.48  3.000
 GWR  H7   C21  H6   106.72  3.000
 GWR  H7   C21  O06  111.44  3.000
 GWR  H6   C21  O06  111.51  3.000
 GWR  H7   C21  C18  109.23  3.000
 GWR  H6   C21  C18  108.86  3.000
 GWR  O06  C21  C18  109.02  3.000
 GWR  H8   C22  C25  119.05  3.000
 GWR  H8   C22  C19  120.03  3.000
 GWR  C25  C22  C19  120.92  3.000
 GWR  O03  C24  C29  119.47  3.000
 GWR  C29  C24  C28  122.22  3.000
 GWR  O03  C24  C28  118.25  3.000
 GWR  H9   C26  C27  120.60  3.000
 GWR  H9   C26  C23  120.34  3.000
 GWR  C27  C26  C23  119.06  3.000
 GWR  H10  C28  C30  121.33  3.000
 GWR  H10  C28  C24  120.69  3.000
 GWR  C30  C28  C24  117.98  3.000
 GWR  N07  C11  C12  104.94  3.000
 GWR  C12  C11  C13  122.74  3.000
 GWR  N07  C11  C13  132.32  3.000
 GWR  N10  C12  N09  126.03  3.000
 GWR  N10  C12  C11  112.00  3.000
 GWR  N09  C12  C11  121.97  3.000
 GWR  H12  C14  H11  107.19  3.000
 GWR  H12  C14  N08  107.50  3.000
 GWR  H11  C14  N08  108.27  3.000
 GWR  H12  C14  C18  110.68  3.000
 GWR  H11  C14  C18  110.47  3.000
 GWR  N08  C14  C18  112.53  3.000
 GWR  O05  C16  N09  120.85  3.000
 GWR  N09  C16  N08  117.40  3.000
 GWR  O05  C16  N08  121.75  3.000
 GWR  H14  C18  H13  106.86  3.000
 GWR  H14  C18  C14  109.84  3.000
 GWR  H13  C18  C14  110.08  3.000
 GWR  H14  C18  C21  108.01  3.000
 GWR  H13  C18  C21  109.70  3.000
 GWR  C14  C18  C21  112.19  3.000
 GWR  C23  C19  C22  118.93  3.000
 GWR  C22  C19  C15  120.78  3.000
 GWR  C23  C19  C15  120.28  3.000
 GWR  H15  C23  C19  120.00  3.000
 GWR  H15  C23  C26  119.09  3.000
 GWR  C19  C23  C26  120.91  3.000
 GWR  H16  C25  C27  120.66  3.000
 GWR  H16  C25  C22  120.29  3.000
 GWR  C27  C25  C22  119.05  3.000
 GWR  CL1  C27  C25  119.43  3.000
 GWR  C25  C27  C26  121.13  3.000
 GWR  CL1  C27  C26  119.44  3.000
 GWR  H17  C29  C31  121.00  3.000
 GWR  H17  C29  C24  120.54  3.000
 GWR  C31  C29  C24  118.46  3.000
 GWR  CL2  C30  C32  119.58  3.000
 GWR  C32  C30  C28  121.49  3.000
 GWR  CL2  C30  C28  118.93  3.000
 GWR  H18  C31  C32  119.42  3.000
 GWR  H18  C31  C29  119.65  3.000
 GWR  C32  C31  C29  120.92  3.000
 GWR  H19  C32  C31  120.51  3.000
 GWR  H19  C32  C30  120.56  3.000
 GWR  C31  C32  C30  118.93  3.000
 GWR  C11  N07  C17  104.91  3.000
 GWR  C17  N07  C15  126.21  3.000
 GWR  C11  N07  C15  128.64  3.000
 GWR  C16  N08  C14  116.47  3.000
 GWR  C16  N08  C13  126.43  3.000
 GWR  C14  N08  C13  117.05  3.000
 GWR  C16  N09  C12  119.50  3.000
 GWR  C12  N09  C20  121.88  3.000
 GWR  C16  N09  C20  118.61  3.000
 GWR  C12  N10  C17  103.32  3.000
 GWR  C24  O03  C17  118.06  3.000
 GWR  H20  O06  C21  108.41  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
 GWR  CONST_01  C12  C11  N07  C17     0.00   0.0  0
 GWR  CONST_02  C11  C12  N10  C17     0.00   0.0  0
 GWR  CONST_03  C26  C23  C19  C22     0.00   0.0  0
 GWR  CONST_04  C26  C27  C25  C22     0.00   0.0  0
 GWR  CONST_05  C32  C30  C28  C24     0.00   0.0  0
 GWR  CONST_06  C32  C31  C29  C24     0.00   0.0  0
 GWR  CONST_07  C31  C29  C24  C28     0.00   0.0  0
 GWR  CONST_08  C31  C32  C30  C28     0.00   0.0  0
 GWR  CONST_09  N10  C17  N07  C11     0.00   0.0  0
 GWR  CONST_10  N07  C17  N10  C12     0.00   0.0  0
 GWR  CONST_11  C27  C26  C23  C19     0.00   0.0  0
 GWR  CONST_12  C27  C25  C22  C19     0.00   0.0  0
 GWR  CONST_13  C25  C27  C26  C23     0.00   0.0  0
 GWR  CONST_14  C25  C22  C19  C23     0.00   0.0  0
 GWR  CONST_15  C30  C28  C24  C29     0.00   0.0  0
 GWR  CONST_16  C30  C32  C31  C29     0.00   0.0  0
 GWR  CONST_17  N10  C12  C11  N07     0.00   0.0  0
 GWR  CONST_18  N09  C16  N08  C13     0.00   0.0  0
 GWR  CONST_19  C16  N08  C13  C11     0.00   0.0  0
 GWR  CONST_20  N08  C16  N09  C12     0.00   0.0  0
 GWR  CONST_21  C15  N07  C11  C13     0.00   0.0  0
 GWR  CONST_22  C26  C23  C19  C15   180.00   0.0  0
 GWR  CONST_23  C25  C22  C19  C15   180.00   0.0  0
 GWR  CONST_24  C12  C11  N07  C15   180.00   0.0  0
 GWR  CONST_25  N10  C17  N07  C15   180.00   0.0  0
 GWR  CONST_26  CL1  C27  C25  C22   180.00   0.0  0
 GWR  CONST_27  CL2  C30  C28  C24   180.00   0.0  0
 GWR  CONST_28  O03  C17  N07  C11   180.00   0.0  0
 GWR  CONST_29  O03  C17  N10  C12   180.00   0.0  0
 GWR  CONST_30  CL1  C27  C26  C23   180.00   0.0  0
 GWR  CONST_31  O03  C24  C28  C30   180.00   0.0  0
 GWR  CONST_32  O03  C24  C29  C31   180.00   0.0  0
 GWR  CONST_33  CL2  C30  C32  C31   180.00   0.0  0
 GWR  CONST_34  O05  C16  N08  C13   180.00   0.0  0
 GWR  CONST_35  N08  C16  N09  C20   180.00   0.0  0
 GWR  CONST_36  C14  N08  C13  C11   180.00   0.0  0
 GWR  CONST_37  O05  C16  N09  C12   180.00   0.0  0
 GWR  CONST_38  N09  C16  N08  C14   180.00   0.0  0
 GWR  CONST_39  O04  C13  N08  C16   180.00   0.0  0
 GWR  CONST_40  H15  C23  C19  C22   180.00   0.0  0
 GWR  CONST_41  H18  C31  C29  C24   180.00   0.0  0
 GWR  CONST_42  H16  C25  C27  C26   180.00   0.0  0
 GWR  CONST_43  H17  C29  C24  C28   180.00   0.0  0
 GWR  CONST_44  H19  C32  C30  C28   180.00   0.0  0
 GWR  CONST_45  H9   C26  C23  C19   180.00   0.0  0
 GWR  CONST_46  H8   C22  C19  C23   180.00   0.0  0
 GWR  CONST_47  H10  C28  C24  C29   180.00   0.0  0
 GWR  CONST_48  O05  C16  N09  C20     0.00   0.0  0
 GWR  CONST_49  O04  C13  N08  C14     0.00   0.0  0
 GWR  CONST_50  O05  C16  N08  C14     0.00   0.0  0
 GWR  Var_01    C19  C15  N07  C17   -74.99  30.0  2
 GWR  Var_02    C28  C24  O03  C17   -88.31  30.0  2
 GWR  Var_03    N07  C15  C19  C22   103.10  30.0  2
 GWR  Var_04    N07  C17  O03  C24   170.44  30.0  2
 GWR  Var_05    C18  C14  N08  C13   -91.41  30.0  2
 GWR  Var_06    H3   C20  N09  C12    -3.99  30.0  3
 GWR  Var_07    N08  C14  C18  C21  -179.83  30.0  3
 GWR  Var_08    O06  C21  C18  C14   -62.26  30.0  1

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
 GWR  plan-1  C15  0.020
 GWR  plan-1  C22  0.020
 GWR  plan-1  C26  0.020
 GWR  plan-1  C19  0.020
 GWR  plan-1  C23  0.020
 GWR  plan-1  C25  0.020
 GWR  plan-1  C27  0.020
 GWR  plan-1  CL1  0.020
 GWR  plan-1  H8   0.020
 GWR  plan-1  H9   0.020
 GWR  plan-1  H15  0.020
 GWR  plan-1  H16  0.020
 GWR  plan-2  C24  0.020
 GWR  plan-2  C28  0.020
 GWR  plan-2  C29  0.020
 GWR  plan-2  C30  0.020
 GWR  plan-2  C31  0.020
 GWR  plan-2  C32  0.020
 GWR  plan-2  O03  0.020
 GWR  plan-2  CL2  0.020
 GWR  plan-2  H10  0.020
 GWR  plan-2  H17  0.020
 GWR  plan-2  H18  0.020
 GWR  plan-2  H19  0.020
 GWR  plan-3  C13  0.020
 GWR  plan-3  C15  0.020
 GWR  plan-3  C17  0.020
 GWR  plan-3  C20  0.020
 GWR  plan-3  C11  0.020
 GWR  plan-3  C12  0.020
 GWR  plan-3  C14  0.020
 GWR  plan-3  C16  0.020
 GWR  plan-3  N07  0.020
 GWR  plan-3  N08  0.020
 GWR  plan-3  N09  0.020
 GWR  plan-3  N10  0.020
 GWR  plan-3  O03  0.020
 GWR  plan-3  O04  0.020
 GWR  plan-3  O05  0.020

