# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 17:34:00 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
#
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
 6WQ  6WQ  4-[(5-bromanyl-2,3-dihydroinden-1-ylidene)-(4-hydroxyphenyl)methyl]phenol  ligand  42  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6WQ
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
 6WQ  O01  O   OH1   0  -0.631  -0.9461  -5.4007  -0.2661
 6WQ  C02  C   CR6   0   0.344  -1.1089  -4.0635  -0.2338
 6WQ  C03  C   CR16  0  -0.326  -1.7667  -3.5152   0.8660
 6WQ  C04  C   CR16  0  -0.262  -1.9616  -2.1468   0.9413
 6WQ  C05  C   CR6   0  -0.067  -1.4945  -1.2897  -0.0546
 6WQ  C06  C   C     0   0.029  -1.7083   0.1745   0.0386
 6WQ  C07  C   CR6   0   0.050  -3.1177   0.6121   0.0575
 6WQ  C08  C   CR16  0  -0.295  -3.5646   1.6686   0.8523
 6WQ  C09  C   CR16  0  -0.373  -4.8932   2.0628   0.8606
 6WQ  C10  C   CR6   0   0.342  -5.8226   1.4001   0.0637
 6WQ  O11  O   OH1   0  -0.629  -7.1254   1.7386   0.0252
 6WQ  C12  C   CR16  0  -0.322  -5.4014   0.3320  -0.7268
 6WQ  C13  C   CR16  0  -0.286  -4.0741  -0.0546  -0.7165
 6WQ  C14  C   CR5   0   0.033  -0.6737   1.0381   0.0562
 6WQ  C15  C   CH2   0  -0.533  -0.7572   2.5453  -0.0715
 6WQ  C16  C   CH2   0  -0.490   0.5853   2.9577  -0.6952
 6WQ  C17  C   CR56  0   0.046   1.4980   1.8339  -0.3021
 6WQ  C18  C   CR56  0   0.130   0.7617   0.7213   0.1162
 6WQ  C19  C   CR16  0  -0.317   1.4343  -0.4160   0.5577
 6WQ  C20  C   CR16  0  -0.230   2.8212  -0.4420   0.5532
 6WQ  C21  C   CR6   0  -0.119   3.5288   0.6673   0.1045
 6WQ  BR   BR  BR    0  -0.053   5.4182   0.6146   0.0983
 6WQ  C23  C   CR16  0  -0.289   2.8820   1.8183  -0.3246
 6WQ  C24  C   CR16  0  -0.255  -0.8510  -1.8545  -1.1521
 6WQ  C25  C   CR16  0  -0.372  -0.6564  -3.2236  -1.2483
 6WQ  H1   H   HOH1  0   0.474  -0.5023  -5.6668  -1.0791
 6WQ  H2   H   HCR6  0   0.262  -2.1258  -4.1627   1.6563
 6WQ  H3   H   HCR6  0   0.249  -2.4773  -1.7370   1.8015
 6WQ  H5   H   HCR6  0   0.256  -2.8726   2.1868   1.5025
 6WQ  H6   H   HCR6  0   0.271  -5.2033   2.8847   1.4963
 6WQ  H7   H   HOH1  0   0.475  -7.2960   2.4848   0.6107
 6WQ  H8   H   HCR6  0   0.263  -6.1165  -0.1928  -1.3479
 6WQ  H9   H   HCR6  0   0.252  -3.7734  -0.8922  -1.3333
 6WQ  H11  H   HCH2  0   0.258  -1.6183   2.8750  -0.6525
 6WQ  H12  H   HCH2  0   0.259  -0.8441   3.0026   0.9186
 6WQ  H13  H   HCH2  0   0.261   0.5077   3.0162  -1.7848
 6WQ  H14  H   HCH2  0   0.258   0.9339   3.9294  -0.3458
 6WQ  H15  H   HCR6  0   0.264   0.9008  -1.2822   0.9217
 6WQ  H16  H   HCR6  0   0.277   3.3387  -1.3239   0.9059
 6WQ  H17  H   HCR6  0   0.272   3.4373   2.6857  -0.6585
 6WQ  H18  H   HCR6  0   0.254  -0.4886  -1.2161  -1.9484
 6WQ  H19  H   HCR6  0   0.270  -0.1568  -3.6359  -2.1181

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
 6WQ  BR   C21  single    1.890  0.020  1.890
 6WQ  C21  C23  aromatic  1.388  0.020  1.388
 6WQ  C21  C20  aromatic  1.390  0.020  1.390
 6WQ  C23  C17  aromatic  1.384  0.020  1.384
 6WQ  C20  C19  aromatic  1.387  0.020  1.387
 6WQ  C17  C18  aromatic  1.398  0.020  1.398
 6WQ  C17  C16  single    1.500  0.020  1.500
 6WQ  C19  C18  aromatic  1.393  0.020  1.393
 6WQ  C18  C14  single    1.471  0.020  1.471
 6WQ  C16  C15  single    1.537  0.020  1.537
 6WQ  C15  C14  single    1.515  0.020  1.515
 6WQ  C14  C06  double    1.348  0.020  1.348
 6WQ  C24  C25  aromatic  1.386  0.020  1.386
 6WQ  C24  C05  aromatic  1.392  0.020  1.392
 6WQ  C06  C05  single    1.483  0.020  1.483
 6WQ  C06  C07  single    1.476  0.020  1.476
 6WQ  C25  C02  aromatic  1.393  0.020  1.393
 6WQ  C08  C07  aromatic  1.396  0.020  1.396
 6WQ  C08  C09  aromatic  1.386  0.020  1.386
 6WQ  C05  C04  aromatic  1.394  0.020  1.394
 6WQ  C07  C13  aromatic  1.399  0.020  1.399
 6WQ  C09  C10  aromatic  1.392  0.020  1.392
 6WQ  C13  C12  aromatic  1.382  0.020  1.382
 6WQ  C02  O01  single    1.348  0.020  1.348
 6WQ  C02  C03  aromatic  1.394  0.020  1.394
 6WQ  C10  C12  aromatic  1.394  0.020  1.394
 6WQ  C10  O11  single    1.347  0.020  1.347
 6WQ  C04  C03  aromatic  1.384  0.020  1.384
 6WQ  O01  H1   single    0.850  0.020  0.980
 6WQ  C03  H2   single    0.930  0.020  1.080
 6WQ  C04  H3   single    0.930  0.020  1.080
 6WQ  C08  H5   single    0.930  0.020  1.080
 6WQ  C09  H6   single    0.930  0.020  1.080
 6WQ  O11  H7   single    0.850  0.020  0.980
 6WQ  C12  H8   single    0.930  0.020  1.080
 6WQ  C13  H9   single    0.930  0.020  1.080
 6WQ  C15  H11  single    0.970  0.020  1.090
 6WQ  C15  H12  single    0.970  0.020  1.090
 6WQ  C16  H13  single    0.970  0.020  1.090
 6WQ  C16  H14  single    0.970  0.020  1.090
 6WQ  C19  H15  single    0.930  0.020  1.080
 6WQ  C20  H16  single    0.930  0.020  1.080
 6WQ  C23  H17  single    0.930  0.020  1.080
 6WQ  C24  H18  single    0.930  0.020  1.080
 6WQ  C25  H19  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
 6WQ  H1   O01  C02  110.48  3.000
 6WQ  C25  C02  C03  119.40  3.000
 6WQ  C03  C02  O01  117.79  3.000
 6WQ  C25  C02  O01  122.81  3.000
 6WQ  H2   C03  C04  120.31  3.000
 6WQ  H2   C03  C02  119.81  3.000
 6WQ  C04  C03  C02  119.88  3.000
 6WQ  H3   C04  C05  119.60  3.000
 6WQ  H3   C04  C03  118.96  3.000
 6WQ  C05  C04  C03  121.44  3.000
 6WQ  C24  C05  C06  121.13  3.000
 6WQ  C06  C05  C04  120.92  3.000
 6WQ  C24  C05  C04  117.94  3.000
 6WQ  C14  C06  C07  122.89  3.000
 6WQ  C07  C06  C05  115.55  3.000
 6WQ  C14  C06  C05  121.53  3.000
 6WQ  C13  C07  C08  117.18  3.000
 6WQ  C13  C07  C06  120.29  3.000
 6WQ  C08  C07  C06  122.51  3.000
 6WQ  H5   C08  C09  118.26  3.000
 6WQ  H5   C08  C07  120.01  3.000
 6WQ  C09  C08  C07  121.71  3.000
 6WQ  H6   C09  C10  120.36  3.000
 6WQ  H6   C09  C08  119.56  3.000
 6WQ  C10  C09  C08  120.08  3.000
 6WQ  C12  C10  O11  117.96  3.000
 6WQ  O11  C10  C09  122.86  3.000
 6WQ  C12  C10  C09  119.18  3.000
 6WQ  H7   O11  C10  110.40  3.000
 6WQ  H8   C12  C13  120.19  3.000
 6WQ  H8   C12  C10  119.80  3.000
 6WQ  C13  C12  C10  120.01  3.000
 6WQ  H9   C13  C12  118.60  3.000
 6WQ  H9   C13  C07  119.59  3.000
 6WQ  C12  C13  C07  121.81  3.000
 6WQ  C18  C14  C15  105.75  3.000
 6WQ  C15  C14  C06  126.44  3.000
 6WQ  C18  C14  C06  127.71  3.000
 6WQ  H12  C15  H11  107.05  3.000
 6WQ  H12  C15  C16  108.94  3.000
 6WQ  H11  C15  C16  113.12  3.000
 6WQ  H12  C15  C14  110.12  3.000
 6WQ  H11  C15  C14  112.92  3.000
 6WQ  C16  C15  C14  104.66  3.000
 6WQ  H14  C16  H13  107.12  3.000
 6WQ  H14  C16  C17  112.91  3.000
 6WQ  H13  C16  C17  110.13  3.000
 6WQ  H14  C16  C15  112.87  3.000
 6WQ  H13  C16  C15  110.90  3.000
 6WQ  C17  C16  C15  102.95  3.000
 6WQ  C23  C17  C18  121.50  3.000
 6WQ  C18  C17  C16  110.74  3.000
 6WQ  C23  C17  C16  127.77  3.000
 6WQ  C19  C18  C17  119.35  3.000
 6WQ  C19  C18  C14  131.28  3.000
 6WQ  C17  C18  C14  109.29  3.000
 6WQ  H15  C19  C20  118.67  3.000
 6WQ  H15  C19  C18  121.52  3.000
 6WQ  C20  C19  C18  119.80  3.000
 6WQ  H16  C20  C21  120.82  3.000
 6WQ  H16  C20  C19  119.51  3.000
 6WQ  C21  C20  C19  119.67  3.000
 6WQ  C23  C21  BR   119.20  3.000
 6WQ  C23  C21  C20  121.61  3.000
 6WQ  BR   C21  C20  119.18  3.000
 6WQ  H17  C23  C21  121.37  3.000
 6WQ  H17  C23  C17  120.58  3.000
 6WQ  C21  C23  C17  118.04  3.000
 6WQ  H18  C24  C25  118.96  3.000
 6WQ  H18  C24  C05  119.68  3.000
 6WQ  C25  C24  C05  121.36  3.000
 6WQ  H19  C25  C24  119.72  3.000
 6WQ  H19  C25  C02  120.31  3.000
 6WQ  C24  C25  C02  119.96  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
 6WQ  CONST_01  C05  C24  C25  C02     0.00   0.0  0
 6WQ  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 6WQ  CONST_03  C24  C25  C02  C03     0.00   0.0  0
 6WQ  CONST_04  C24  C05  C04  C03     0.00   0.0  0
 6WQ  CONST_05  C25  C24  C05  C04     0.00   0.0  0
 6WQ  CONST_06  C25  C02  C03  C04     0.00   0.0  0
 6WQ  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 6WQ  CONST_08  C10  C12  C13  C07     0.00   0.0  0
 6WQ  CONST_09  C12  C13  C07  C08     0.00   0.0  0
 6WQ  CONST_10  C12  C10  C09  C08     0.00   0.0  0
 6WQ  CONST_11  C13  C07  C08  C09     0.00   0.0  0
 6WQ  CONST_12  C13  C12  C10  C09     0.00   0.0  0
 6WQ  CONST_13  C20  C21  C23  C17     0.00   0.0  0
 6WQ  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 6WQ  CONST_15  C21  C23  C17  C18     0.00   0.0  0
 6WQ  CONST_16  C21  C20  C19  C18     0.00   0.0  0
 6WQ  CONST_17  C23  C21  C20  C19     0.00   0.0  0
 6WQ  CONST_18  C23  C17  C18  C19     0.00   0.0  0
 6WQ  CONST_19  C24  C25  C02  O01   180.00   0.0  0
 6WQ  CONST_20  C04  C03  C02  O01   180.00   0.0  0
 6WQ  CONST_21  C06  C05  C04  C03   180.00   0.0  0
 6WQ  CONST_22  C25  C24  C05  C06   180.00   0.0  0
 6WQ  CONST_23  C09  C08  C07  C06   180.00   0.0  0
 6WQ  CONST_24  C12  C13  C07  C06   180.00   0.0  0
 6WQ  CONST_25  O11  C10  C09  C08   180.00   0.0  0
 6WQ  CONST_26  C13  C12  C10  O11   180.00   0.0  0
 6WQ  CONST_27  BR   C21  C23  C17   180.00   0.0  0
 6WQ  CONST_28  BR   C21  C20  C19   180.00   0.0  0
 6WQ  CONST_29  H18  C24  C25  C02   180.00   0.0  0
 6WQ  CONST_30  H3   C04  C03  C02   180.00   0.0  0
 6WQ  CONST_31  H19  C25  C02  C03   180.00   0.0  0
 6WQ  CONST_32  H2   C03  C04  C05   180.00   0.0  0
 6WQ  CONST_33  H6   C09  C08  C07   180.00   0.0  0
 6WQ  CONST_34  H8   C12  C13  C07   180.00   0.0  0
 6WQ  CONST_35  H9   C13  C07  C08   180.00   0.0  0
 6WQ  CONST_36  H5   C08  C09  C10   180.00   0.0  0
 6WQ  CONST_37  H15  C19  C18  C14     0.00   0.0  0
 6WQ  CONST_38  H17  C23  C17  C16     0.00   0.0  0
 6WQ  CONST_39  H16  C20  C19  C18   180.00   0.0  0
 6WQ  Var_01    C17  C16  C15  C14   -24.54  30.0  1
 6WQ  Var_02    C23  C17  C16  C15  -163.79  30.0  1
 6WQ  Var_03    C17  C18  C14  C15   -14.99  30.0  1
 6WQ  Var_04    C18  C14  C15  C16    24.58  30.0  1
 6WQ  Var_05    C14  C06  C05  C04   120.67  30.0  2
 6WQ  Var_06    C08  C07  C06  C05   141.79  30.0  2

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
 6WQ  plan-1  C06  0.020
 6WQ  plan-1  C07  0.020
 6WQ  plan-1  C08  0.020
 6WQ  plan-1  C09  0.020
 6WQ  plan-1  C10  0.020
 6WQ  plan-1  O11  0.020
 6WQ  plan-1  C12  0.020
 6WQ  plan-1  C13  0.020
 6WQ  plan-1  H5   0.020
 6WQ  plan-1  H6   0.020
 6WQ  plan-1  H8   0.020
 6WQ  plan-1  H9   0.020
 6WQ  plan-2  O01  0.020
 6WQ  plan-2  C02  0.020
 6WQ  plan-2  C03  0.020
 6WQ  plan-2  C04  0.020
 6WQ  plan-2  C05  0.020
 6WQ  plan-2  C06  0.020
 6WQ  plan-2  C24  0.020
 6WQ  plan-2  C25  0.020
 6WQ  plan-2  H2   0.020
 6WQ  plan-2  H3   0.020
 6WQ  plan-2  H18  0.020
 6WQ  plan-2  H19  0.020
 6WQ  plan-3  C14  0.020
 6WQ  plan-3  C16  0.020
 6WQ  plan-3  C17  0.020
 6WQ  plan-3  C18  0.020
 6WQ  plan-3  C19  0.020
 6WQ  plan-3  C20  0.020
 6WQ  plan-3  C21  0.020
 6WQ  plan-3  BR   0.020
 6WQ  plan-3  C23  0.020
 6WQ  plan-3  H15  0.020
 6WQ  plan-3  H16  0.020
 6WQ  plan-3  H17  0.020

