# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:21:36 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(3-bromophenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1cccc(Br)c1
#
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
 043  043  '4-(3-bromophenyl)-2,4-dioxobutanoic acid'  ligand  22  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_043
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
 043  O01   O   O     0  -0.403   3.4046  -0.7246   1.5765
 043  C02   C   C     0   0.474   4.0411  -0.5683   0.5691
 043  O03   O   OH1   0  -0.569   5.3386  -0.3879   0.4911
 043  C04   C   C     0   0.328   3.3863  -0.5895  -0.8178
 043  O05   O   O     0  -0.320   4.0593  -0.6827  -1.8057
 043  C06   C   CH2   0  -0.719   1.8848  -0.5252  -0.8106
 043  C07   C   C     0   0.385   1.4411   0.8242  -0.2947
 043  O08   O   O     0  -0.381   2.2650   1.6884  -0.0865
 043  C09   C   CR6   0  -0.001  -0.0075   1.0673  -0.0802
 043  C10   C   CR16  0  -0.254  -0.4173   2.2958   0.4373
 043  C11   C   CR16  0  -0.236  -1.7622   2.5466   0.6410
 043  C12   C   CR16  0  -0.221  -2.7147   1.5847   0.3295
 043  C13   C   CR6   0  -0.093  -2.2989   0.3666  -0.1874
 043  BR14  BR  BR    0  -0.026  -3.5832  -0.9454  -0.6189
 043  C15   C   CR16  0  -0.261  -0.9560   0.0958  -0.3940
 043  HO03  H   HOH1  0   0.495   5.7366  -0.3887   1.3758
 043  H06   H   HCH2  0   0.334   1.5072  -0.6719  -1.8256
 043  H06A  H   HCH2  0   0.324   1.4758  -1.3299  -0.1940
 043  H10   H   HCR6  0   0.275   0.3155   3.0525   0.6811
 043  H11   H   HCR6  0   0.281  -2.0823   3.4972   1.0447
 043  H12   H   HCR6  0   0.292  -3.7639   1.7928   0.4900
 043  H15   H   HCR6  0   0.296  -0.6549  -0.8601  -0.8007

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
 043  O01   C02   double    1.202  0.020  1.202
 043  C04   C02   single    1.534  0.020  1.534
 043  C02   O03   single    1.312  0.020  1.312
 043  O03   HO03  single    0.850  0.020  0.980
 043  O05   C04   double    1.199  0.020  1.199
 043  C04   C06   single    1.503  0.020  1.503
 043  C07   C06   single    1.511  0.020  1.511
 043  C06   H06   single    0.970  0.020  1.090
 043  C06   H06A  single    0.970  0.020  1.090
 043  O08   C07   double    1.212  0.020  1.212
 043  C07   C09   single    1.484  0.020  1.484
 043  C15   C09   aromatic  1.394  0.020  1.394
 043  C09   C10   aromatic  1.395  0.020  1.395
 043  C10   C11   aromatic  1.383  0.020  1.383
 043  C10   H10   single    0.930  0.020  1.080
 043  C12   C11   aromatic  1.389  0.020  1.389
 043  C11   H11   single    0.930  0.020  1.080
 043  C13   C12   aromatic  1.387  0.020  1.387
 043  C12   H12   single    0.930  0.020  1.080
 043  BR14  C13   single    1.886  0.020  1.886
 043  C15   C13   aromatic  1.385  0.020  1.385
 043  C15   H15   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
 043  C04   C02  O03   111.73  3.000
 043  O03   C02  O01   126.26  3.000
 043  C04   C02  O01   122.01  3.000
 043  HO03  O03  C02   110.56  3.000
 043  C06   C04  O05   124.61  3.000
 043  C06   C04  C02   114.93  3.000
 043  O05   C04  C02   120.43  3.000
 043  H06A  C06  H06   107.20  3.000
 043  H06A  C06  C07   110.78  3.000
 043  H06   C06  C07   109.60  3.000
 043  H06A  C06  C04   110.18  3.000
 043  H06   C06  C04   109.57  3.000
 043  C07   C06  C04   109.46  3.000
 043  C09   C07  O08   121.45  3.000
 043  C09   C07  C06   118.82  3.000
 043  O08   C07  C06   119.71  3.000
 043  C15   C09  C10   119.84  3.000
 043  C10   C09  C07   118.99  3.000
 043  C15   C09  C07   121.17  3.000
 043  H10   C10  C11   119.93  3.000
 043  H10   C10  C09   120.07  3.000
 043  C11   C10  C09   120.01  3.000
 043  H11   C11  C12   119.31  3.000
 043  H11   C11  C10   120.15  3.000
 043  C12   C11  C10   120.54  3.000
 043  H12   C12  C13   121.01  3.000
 043  H12   C12  C11   119.91  3.000
 043  C13   C12  C11   119.09  3.000
 043  C15   C13  BR14  119.34  3.000
 043  C15   C13  C12   121.19  3.000
 043  BR14  C13  C12   119.47  3.000
 043  H15   C15  C13   119.91  3.000
 043  H15   C15  C09   120.75  3.000
 043  C13   C15  C09   119.34  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
 043  CONST_01  C12   C13  C15  C09     0.00   0.0  0
 043  CONST_02  C12   C11  C10  C09     0.00   0.0  0
 043  CONST_03  C13   C15  C09  C10     0.00   0.0  0
 043  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 043  CONST_05  C15   C09  C10  C11     0.00   0.0  0
 043  CONST_06  C15   C13  C12  C11     0.00   0.0  0
 043  CONST_07  C13   C15  C09  C07   180.00   0.0  0
 043  CONST_08  C11   C10  C09  C07   180.00   0.0  0
 043  CONST_09  BR14  C13  C15  C09   180.00   0.0  0
 043  CONST_10  BR14  C13  C12  C11   180.00   0.0  0
 043  CONST_11  H11   C11  C10  C09   180.00   0.0  0
 043  CONST_12  H15   C15  C09  C10   180.00   0.0  0
 043  CONST_13  H12   C12  C11  C10   180.00   0.0  0
 043  CONST_14  H10   C10  C11  C12   180.00   0.0  0
 043  CONST_15  HO03  O03  C02  O01     0.00   0.0  0
 043  Var_01    C15   C09  C07  C06    -2.48  30.0  2
 043  Var_02    C09   C07  C06  C04  -174.33  30.0  1
 043  Var_03    O05   C04  C02  O01  -165.97  30.0  1
 043  Var_04    C07   C06  C04  C02    66.85  30.0  3

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
 043  plan-1  C07   0.020
 043  plan-1  C09   0.020
 043  plan-1  C10   0.020
 043  plan-1  C11   0.020
 043  plan-1  C12   0.020
 043  plan-1  C13   0.020
 043  plan-1  BR14  0.020
 043  plan-1  C15   0.020
 043  plan-1  H10   0.020
 043  plan-1  H11   0.020
 043  plan-1  H12   0.020
 043  plan-1  H15   0.020
 043  plan-2  C02   0.020
 043  plan-2  C04   0.020
 043  plan-2  O05   0.020
 043  plan-2  C06   0.020
 043  plan-3  C06   0.020
 043  plan-3  C07   0.020
 043  plan-3  O08   0.020
 043  plan-3  C09   0.020
 043  plan-4  O01   0.020
 043  plan-4  C02   0.020
 043  plan-4  O03   0.020
 043  plan-4  C04   0.020
 043  plan-4  HO03  0.020

