# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 00:05:25 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-(4-bromophenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)C2=CC(=O)c3ccccc3O2
#
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
 A73  A73  2-(4-bromophenyl)-4H-chromen-4-one  ligand  27  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A73
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
 A73  CAB  C   CR16  0  -0.522  -1.8156   1.6123  -0.2482
 A73  CAD  C   CR6   0   0.463  -3.2568   1.7202  -0.2773
 A73  OAH  O   O     0  -0.441  -3.8477   2.7797  -0.4391
 A73  CAE  C   CR66  0  -0.130  -3.9587   0.4413  -0.1073
 A73  CAO  C   CR16  0  -0.292  -5.3547   0.3562  -0.1223
 A73  CAQ  C   CR16  0  -0.244  -5.9827  -0.8597   0.0376
 A73  CAR  C   CR16  0  -0.249  -5.2220  -2.0188   0.2159
 A73  CAP  C   CR16  0  -0.328  -3.8436  -1.9629   0.2332
 A73  CAF  C   CR66  0   0.372  -3.2242  -0.7275   0.0700
 A73  OAC  O   O     0  -0.463  -1.8715  -0.7158   0.1006
 A73  CAA  C   CR6   0   0.409  -1.1956   0.4276  -0.0570
 A73  CAG  C   CR6   0   0.032   0.2582   0.2332  -0.0148
 A73  CAI  C   CR16  0  -0.297   1.0992   1.2899   0.3337
 A73  CAM  C   CR16  0  -0.207   2.4730   1.1260   0.3615
 A73  CAK  C   CR6   0  -0.116   3.0134  -0.1106   0.0377
 A73  BR1  BR  BR    0  -0.025   4.8819  -0.3437   0.0723
 A73  CAL  C   CR16  0  -0.211   2.1975  -1.1785  -0.3058
 A73  CAJ  C   CR16  0  -0.270   0.8235  -1.0039  -0.3257
 A73  H1   H   HCR6  0   0.283  -1.2260   2.5050  -0.4026
 A73  H2   H   HCR6  0   0.271  -5.9340   1.2591  -0.2621
 A73  H3   H   HCR6  0   0.269  -7.0622  -0.9199   0.0260
 A73  H4   H   HCR6  0   0.277  -5.7152  -2.9729   0.3451
 A73  H5   H   HCR6  0   0.285  -3.2473  -2.8550   0.3731
 A73  H6   H   HCR6  0   0.277   0.6897   2.2521   0.6108
 A73  H7   H   HCR6  0   0.290   3.1042   1.9578   0.6426
 A73  H8   H   HCR6  0   0.289   2.6154  -2.1426  -0.5608
 A73  H9   H   HCR6  0   0.277   0.2035  -1.8452  -0.6029

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
 A73  CAQ  CAO  aromatic  1.378  0.020  1.378
 A73  CAQ  CAR  aromatic  1.398  0.020  1.398
 A73  CAO  CAE  aromatic  1.399  0.020  1.399
 A73  CAR  CAP  aromatic  1.380  0.020  1.380
 A73  OAH  CAD  double    1.224  0.020  1.224
 A73  CAE  CAD  single    1.469  0.020  1.469
 A73  CAE  CAF  aromatic  1.392  0.020  1.392
 A73  CAD  CAB  single    1.446  0.020  1.446
 A73  CAP  CAF  aromatic  1.392  0.020  1.392
 A73  CAF  OAC  single    1.353  0.020  1.353
 A73  CAB  CAA  double    1.351  0.020  1.351
 A73  OAC  CAA  single    1.338  0.020  1.338
 A73  CAA  CAG  single    1.467  0.020  1.467
 A73  CAG  CAJ  aromatic  1.395  0.020  1.395
 A73  CAG  CAI  aromatic  1.395  0.020  1.395
 A73  CAJ  CAL  aromatic  1.385  0.020  1.385
 A73  CAI  CAM  aromatic  1.384  0.020  1.384
 A73  CAL  CAK  aromatic  1.387  0.020  1.387
 A73  CAM  CAK  aromatic  1.388  0.020  1.388
 A73  CAK  BR1  single    1.883  0.020  1.883
 A73  CAB  H1   single    0.930  0.020  1.080
 A73  CAO  H2   single    0.930  0.020  1.080
 A73  CAQ  H3   single    0.930  0.020  1.080
 A73  CAR  H4   single    0.930  0.020  1.080
 A73  CAP  H5   single    0.930  0.020  1.080
 A73  CAI  H6   single    0.930  0.020  1.080
 A73  CAM  H7   single    0.930  0.020  1.080
 A73  CAL  H8   single    0.930  0.020  1.080
 A73  CAJ  H9   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
 A73  H1   CAB  CAA  119.62  3.000
 A73  H1   CAB  CAD  118.64  3.000
 A73  CAA  CAB  CAD  121.73  3.000
 A73  CAE  CAD  OAH  122.57  3.000
 A73  CAE  CAD  CAB  114.15  3.000
 A73  OAH  CAD  CAB  123.27  3.000
 A73  CAF  CAE  CAO  118.49  3.000
 A73  CAF  CAE  CAD  119.59  3.000
 A73  CAO  CAE  CAD  121.92  3.000
 A73  H2   CAO  CAQ  120.50  3.000
 A73  H2   CAO  CAE  119.02  3.000
 A73  CAQ  CAO  CAE  120.49  3.000
 A73  H3   CAQ  CAR  119.90  3.000
 A73  H3   CAQ  CAO  120.19  3.000
 A73  CAR  CAQ  CAO  119.90  3.000
 A73  H4   CAR  CAP  119.33  3.000
 A73  H4   CAR  CAQ  119.90  3.000
 A73  CAP  CAR  CAQ  120.78  3.000
 A73  H5   CAP  CAF  120.12  3.000
 A73  H5   CAP  CAR  121.25  3.000
 A73  CAF  CAP  CAR  118.64  3.000
 A73  OAC  CAF  CAP  116.75  3.000
 A73  OAC  CAF  CAE  121.55  3.000
 A73  CAP  CAF  CAE  121.71  3.000
 A73  CAA  OAC  CAF  120.66  3.000
 A73  CAG  CAA  OAC  112.59  3.000
 A73  CAG  CAA  CAB  125.10  3.000
 A73  OAC  CAA  CAB  122.31  3.000
 A73  CAJ  CAG  CAI  118.89  3.000
 A73  CAI  CAG  CAA  120.28  3.000
 A73  CAJ  CAG  CAA  120.83  3.000
 A73  H6   CAI  CAM  118.42  3.000
 A73  H6   CAI  CAG  120.64  3.000
 A73  CAM  CAI  CAG  120.93  3.000
 A73  H7   CAM  CAK  121.25  3.000
 A73  H7   CAM  CAI  119.58  3.000
 A73  CAK  CAM  CAI  119.17  3.000
 A73  CAL  CAK  BR1  119.53  3.000
 A73  BR1  CAK  CAM  119.49  3.000
 A73  CAL  CAK  CAM  120.98  3.000
 A73  H8   CAL  CAJ  119.49  3.000
 A73  H8   CAL  CAK  121.16  3.000
 A73  CAJ  CAL  CAK  119.34  3.000
 A73  H9   CAJ  CAL  118.32  3.000
 A73  H9   CAJ  CAG  120.98  3.000
 A73  CAL  CAJ  CAG  120.69  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
 A73  CONST_01  CAR  CAQ  CAO  CAE     0.00   0.0  0
 A73  CONST_02  CAR  CAP  CAF  CAE     0.00   0.0  0
 A73  CONST_03  CAP  CAR  CAQ  CAO     0.00   0.0  0
 A73  CONST_04  CAP  CAF  CAE  CAO     0.00   0.0  0
 A73  CONST_05  CAF  CAE  CAO  CAQ     0.00   0.0  0
 A73  CONST_06  CAF  CAP  CAR  CAQ     0.00   0.0  0
 A73  CONST_07  CAK  CAL  CAJ  CAG     0.00   0.0  0
 A73  CONST_08  CAK  CAM  CAI  CAG     0.00   0.0  0
 A73  CONST_09  CAL  CAJ  CAG  CAI     0.00   0.0  0
 A73  CONST_10  CAL  CAK  CAM  CAI     0.00   0.0  0
 A73  CONST_11  CAJ  CAG  CAI  CAM     0.00   0.0  0
 A73  CONST_12  CAJ  CAL  CAK  CAM     0.00   0.0  0
 A73  CONST_13  CAL  CAJ  CAG  CAA   180.00   0.0  0
 A73  CONST_14  CAM  CAI  CAG  CAA   180.00   0.0  0
 A73  CONST_15  BR1  CAK  CAM  CAI   180.00   0.0  0
 A73  CONST_16  CAJ  CAL  CAK  BR1   180.00   0.0  0
 A73  CONST_17  H2   CAO  CAE  CAD     0.00   0.0  0
 A73  CONST_18  H3   CAQ  CAO  CAE   180.00   0.0  0
 A73  CONST_19  H5   CAP  CAF  CAE   180.00   0.0  0
 A73  CONST_20  H4   CAR  CAQ  CAO   180.00   0.0  0
 A73  CONST_21  H9   CAJ  CAG  CAA     0.00   0.0  0
 A73  CONST_22  H6   CAI  CAG  CAA     0.00   0.0  0
 A73  CONST_23  H8   CAL  CAJ  CAG   180.00   0.0  0
 A73  CONST_24  H7   CAM  CAI  CAG   180.00   0.0  0
 A73  Var_01    CAO  CAE  CAD  CAB  -179.37  30.0  1
 A73  Var_02    CAJ  CAG  CAA  CAB  -155.14  30.0  2
 A73  Var_03    OAC  CAA  CAB  CAD     0.82  30.0  1
 A73  Var_04    CAA  CAB  CAD  CAE    -1.05  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
 A73  plan-1  CAA  0.020
 A73  plan-1  CAG  0.020
 A73  plan-1  CAI  0.020
 A73  plan-1  CAM  0.020
 A73  plan-1  CAK  0.020
 A73  plan-1  BR1  0.020
 A73  plan-1  CAL  0.020
 A73  plan-1  CAJ  0.020
 A73  plan-1  H6   0.020
 A73  plan-1  H7   0.020
 A73  plan-1  H8   0.020
 A73  plan-1  H9   0.020
 A73  plan-2  CAD  0.020
 A73  plan-2  CAE  0.020
 A73  plan-2  CAO  0.020
 A73  plan-2  CAQ  0.020
 A73  plan-2  CAR  0.020
 A73  plan-2  CAP  0.020
 A73  plan-2  CAF  0.020
 A73  plan-2  OAC  0.020
 A73  plan-2  H2   0.020
 A73  plan-2  H3   0.020
 A73  plan-2  H4   0.020
 A73  plan-2  H5   0.020
 A73  plan-3  CAB  0.020
 A73  plan-3  CAD  0.020
 A73  plan-3  OAH  0.020
 A73  plan-3  CAE  0.020

