# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:20:15 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
#
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
 789  789  3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one  ligand  28  19  .  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_789
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
 789  C1    C   CR6   0   0.372  -4.4217   0.9357   0.1055
 789  C2    C   CR16  0  -0.371  -3.2595   1.7283   0.1106
 789  C3    C   CR56  0  -0.034  -2.0529   1.0844   0.0487
 789  C4    C   CR56  0   0.199  -1.9451  -0.3053  -0.0186
 789  C5    C   CR16  0  -0.301  -3.0786  -1.0835  -0.0236
 789  C6    C   CR16  0  -0.371  -4.3224  -0.4496   0.0390
 789  C10   C   CR5   0   0.328  -0.6704   1.6429   0.0399
 789  C11   C   CR5   0  -0.023   0.2623   0.4729  -0.0329
 789  C12   C   CR5   0  -0.226  -0.5123  -0.6294  -0.0620
 789  C13   C   CR6   0   0.070   1.7139   0.6120  -0.0766
 789  C15   C   CR16  0  -0.280   2.3786   1.4126   0.8533
 789  C16   C   CR16  0  -0.373   3.7561   1.5495   0.8256
 789  C17   C   CR6   0   0.352   4.5038   0.8919  -0.1490
 789  C18   C   CR16  0  -0.325   3.8525   0.1007  -1.0940
 789  C19   C   CR16  0  -0.286   2.4766  -0.0320  -1.0536
 789  O24   O   OH1   0  -0.626   5.8432   0.9869  -0.2246
 789  O25   O   O     0  -0.347  -0.3594   2.8071   0.0738
 789  O26   O   OH1   0  -0.622  -5.5972   1.5792   0.1690
 789  BR29  BR  BR    0   0.017   0.0737  -2.3886  -0.0930
 789  H2    H   HCR6  0   0.280  -3.3299   2.8080   0.1625
 789  H5    H   HCR6  0   0.269  -3.0333  -2.1636  -0.0743
 789  H6    H   HCR6  0   0.286  -5.2220  -1.0537   0.0343
 789  H15   H   HCR6  0   0.258   1.8218   1.9192   1.6305
 789  H16   H   HCR6  0   0.275   4.2484   2.1656   1.5694
 789  H18   H   HCR6  0   0.268   4.4260  -0.4010  -1.8630
 789  H19   H   HCR6  0   0.256   1.9884  -0.6308  -1.8116
 789  H24   H   HOH1  0   0.476   6.1814   1.5551   0.4767
 789  H26   H   HOH1  0   0.480  -6.3312   0.9539   0.1592

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
 789  C1   C2    aromatic  1.407  0.020  1.407
 789  C1   C6    aromatic  1.390  0.020  1.390
 789  C1   O26   single    1.342  0.020  1.342
 789  C2   C3    aromatic  1.369  0.020  1.369
 789  C2   H2    single    0.930  0.020  1.080
 789  C3   C4    aromatic  1.395  0.020  1.395
 789  C3   C10   single    1.491  0.020  1.491
 789  C4   C5    aromatic  1.375  0.020  1.375
 789  C4   C12   single    1.470  0.020  1.470
 789  C5   C6    aromatic  1.397  0.020  1.397
 789  C5   H5    single    0.930  0.020  1.080
 789  C6   H6    single    0.930  0.020  1.080
 789  C10  C11   single    1.498  0.020  1.498
 789  C10  O25   double    1.206  0.020  1.206
 789  C11  C12   double    1.348  0.020  1.348
 789  C11  C13   single    1.459  0.020  1.459
 789  C12  BR29  single    1.855  0.020  1.855
 789  C13  C15   aromatic  1.396  0.020  1.396
 789  C13  C19   aromatic  1.397  0.020  1.397
 789  C15  C16   aromatic  1.385  0.020  1.385
 789  C15  H15   single    0.930  0.020  1.080
 789  C16  C17   aromatic  1.393  0.020  1.393
 789  C16  H16   single    0.930  0.020  1.080
 789  C17  C18   aromatic  1.394  0.020  1.394
 789  C17  O24   single    1.345  0.020  1.345
 789  C18  C19   aromatic  1.383  0.020  1.383
 789  C18  H18   single    0.930  0.020  1.080
 789  C19  H19   single    0.930  0.020  1.080
 789  O24  H24   single    0.850  0.020  0.980
 789  O26  H26   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
 789  O26   C1   C6   122.87  3.000
 789  O26   C1   C2   116.96  3.000
 789  C6    C1   C2   120.17  3.000
 789  H2    C2   C3   121.89  3.000
 789  H2    C2   C1   120.54  3.000
 789  C3    C2   C1   117.58  3.000
 789  C10   C3   C4   107.52  3.000
 789  C10   C3   C2   129.88  3.000
 789  C4    C3   C2   122.59  3.000
 789  C12   C4   C5   132.75  3.000
 789  C12   C4   C3   107.24  3.000
 789  C5    C4   C3   120.01  3.000
 789  H5    C5   C6   119.48  3.000
 789  H5    C5   C4   122.04  3.000
 789  C6    C5   C4   118.48  3.000
 789  H6    C6   C5   119.07  3.000
 789  H6    C6   C1   119.76  3.000
 789  C5    C6   C1   121.17  3.000
 789  O25   C10  C11  126.51  3.000
 789  O25   C10  C3   126.92  3.000
 789  C11   C10  C3   106.56  3.000
 789  C13   C11  C12  130.48  3.000
 789  C13   C11  C10  123.13  3.000
 789  C12   C11  C10  106.38  3.000
 789  BR29  C12  C11  126.49  3.000
 789  BR29  C12  C4   121.18  3.000
 789  C11   C12  C4   112.29  3.000
 789  C19   C13  C15  118.07  3.000
 789  C19   C13  C11  121.36  3.000
 789  C15   C13  C11  120.57  3.000
 789  H15   C15  C16  118.69  3.000
 789  H15   C15  C13  120.14  3.000
 789  C16   C15  C13  121.15  3.000
 789  H16   C16  C17  120.30  3.000
 789  H16   C16  C15  119.62  3.000
 789  C17   C16  C15  120.08  3.000
 789  O24   C17  C18  117.86  3.000
 789  O24   C17  C16  122.71  3.000
 789  C18   C17  C16  119.43  3.000
 789  H18   C18  C19  120.22  3.000
 789  H18   C18  C17  119.80  3.000
 789  C19   C18  C17  119.97  3.000
 789  H19   C19  C18  118.78  3.000
 789  H19   C19  C13  119.90  3.000
 789  C18   C19  C13  121.30  3.000
 789  H24   O24  C17  110.50  3.000
 789  H26   O26  C1   110.82  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
 789  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 789  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 789  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 789  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 789  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 789  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 789  CONST_07  C17  C16  C15  C13    0.00   0.0  0
 789  CONST_08  C17  C18  C19  C13    0.00   0.0  0
 789  CONST_09  C18  C19  C13  C15    0.00   0.0  0
 789  CONST_10  C18  C17  C16  C15    0.00   0.0  0
 789  CONST_11  C19  C13  C15  C16    0.00   0.0  0
 789  CONST_12  C19  C18  C17  C16    0.00   0.0  0
 789  CONST_13  C16  C15  C13  C11  180.00   0.0  0
 789  CONST_14  C18  C19  C13  C11  180.00   0.0  0
 789  CONST_15  O26  C1   C2   C3   180.00   0.0  0
 789  CONST_16  O26  C1   C6   C5   180.00   0.0  0
 789  CONST_17  O24  C17  C16  C15  180.00   0.0  0
 789  CONST_18  O24  C17  C18  C19  180.00   0.0  0
 789  CONST_19  H5   C5   C6   C1   180.00   0.0  0
 789  CONST_20  H6   C6   C1   C2   180.00   0.0  0
 789  CONST_21  H2   C2   C3   C4   180.00   0.0  0
 789  CONST_22  H15  C15  C13  C11    0.00   0.0  0
 789  CONST_23  H19  C19  C13  C11    0.00   0.0  0
 789  CONST_24  H16  C16  C15  C13  180.00   0.0  0
 789  CONST_25  H18  C18  C19  C13  180.00   0.0  0
 789  Var_01    C15  C13  C11  C10   50.16  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
 789  plan-1  C11   0.020
 789  plan-1  C13   0.020
 789  plan-1  C15   0.020
 789  plan-1  C16   0.020
 789  plan-1  C17   0.020
 789  plan-1  C18   0.020
 789  plan-1  C19   0.020
 789  plan-1  O24   0.020
 789  plan-1  H15   0.020
 789  plan-1  H16   0.020
 789  plan-1  H18   0.020
 789  plan-1  H19   0.020
 789  plan-2  C1    0.020
 789  plan-2  C2    0.020
 789  plan-2  C3    0.020
 789  plan-2  C4    0.020
 789  plan-2  C5    0.020
 789  plan-2  C6    0.020
 789  plan-2  C10   0.020
 789  plan-2  C11   0.020
 789  plan-2  C12   0.020
 789  plan-2  C13   0.020
 789  plan-2  O25   0.020
 789  plan-2  O26   0.020
 789  plan-2  BR29  0.020
 789  plan-2  H2    0.020
 789  plan-2  H5    0.020
 789  plan-2  H6    0.020

