# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 16:49:27 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  21  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 OK
;

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  -0.560   2.3405   0.1336   1.5919
 043  C02   C   C      0   0.366   3.4384  -0.1896   1.1028
 043  O03   O   OC    -1  -0.570   4.5316  -0.3454   1.6557
 043  C04   C   C      0   0.252   3.3966  -0.4353  -0.4313
 043  O05   O   O      0  -0.369   4.3785  -0.7143  -1.0689
 043  C06   C   CH2    0  -0.671   2.0126  -0.3347  -1.0378
 043  C07   C   C      0   0.377   1.4233   1.0069  -0.6782
 043  O08   O   O      0  -0.402   2.0968   2.0062  -0.8259
 043  C09   C   CR6    0   0.021   0.0083   1.1142  -0.2236
 043  C10   C   CR16   0  -0.269  -0.4175   2.2998   0.3732
 043  C11   C   CR16   0  -0.237  -1.7331   2.4435   0.7768
 043  C12   C   CR16   0  -0.229  -2.6511   1.4206   0.5731
 043  C13   C   CR6    0  -0.092  -2.2231   0.2508  -0.0349
 043  BR14  BR  BR     0  -0.037  -3.4593  -1.1452  -0.3334
 043  C15   C   CR16   0  -0.274  -0.9042   0.0830  -0.4283
 043  H06   H   HCH2   0   0.297   2.0687  -0.4191  -2.1257
 043  H06A  H   HCH2   0   0.283   1.4196  -1.1723  -0.6678
 043  H10   H   HCR6   0   0.270   0.2853   3.1062   0.5314
 043  H11   H   HCR6   0   0.275  -2.0582   3.3587   1.2528
 043  H12   H   HCR6   0   0.287  -3.6792   1.5446   0.8853
 043  H15   H   HCR6   0   0.284  -0.5967  -0.8390  -0.9025

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   deloc     1.245  0.020  1.245
 043  C04   C02   single    1.554  0.020  1.554
 043  C02   O03   deloc     1.235  0.020  1.235
 043  O05   C04   double    1.204  0.020  1.204
 043  C04   C06   single    1.514  0.020  1.514
 043  C07   C06   single    1.509  0.020  1.509
 043  C06   H06   single    0.970  0.020  1.090
 043  C06   H06A  single    0.970  0.020  1.090
 043  O08   C07   double    1.214  0.020  1.214
 043  C07   C09   single    1.490  0.020  1.490
 043  C15   C09   aromatic  1.392  0.020  1.392
 043  C09   C10   aromatic  1.394  0.020  1.394
 043  C10   C11   aromatic  1.384  0.020  1.384
 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  1.386  0.020  1.386
 043  C12   H12   single    0.930  0.020  1.080
 043  BR14  C13   single    1.888  0.020  1.888
 043  C15   C13   aromatic  1.387  0.020  1.387
 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   116.47  3.000
 043  O03   C02  O01   129.62  3.000
 043  C04   C02  O01   113.91  3.000
 043  C06   C04  O05   123.29  3.000
 043  C06   C04  C02   114.16  3.000
 043  O05   C04  C02   122.52  3.000
 043  H06A  C06  H06   107.84  3.000
 043  H06A  C06  C07   112.93  3.000
 043  H06   C06  C07   109.03  3.000
 043  H06A  C06  C04   108.05  3.000
 043  H06   C06  C04   110.29  3.000
 043  C07   C06  C04   108.69  3.000
 043  C09   C07  O08   120.31  3.000
 043  C09   C07  C06   120.51  3.000
 043  O08   C07  C06   119.09  3.000
 043  C15   C09  C10   119.52  3.000
 043  C10   C09  C07   118.81  3.000
 043  C15   C09  C07   121.62  3.000
 043  H10   C10  C11   119.86  3.000
 043  H10   C10  C09   119.90  3.000
 043  C11   C10  C09   120.24  3.000
 043  H11   C11  C12   119.27  3.000
 043  H11   C11  C10   120.14  3.000
 043  C12   C11  C10   120.60  3.000
 043  H12   C12  C13   121.12  3.000
 043  H12   C12  C11   120.08  3.000
 043  C13   C12  C11   118.79  3.000
 043  C15   C13  BR14  119.23  3.000
 043  C15   C13  C12   121.35  3.000
 043  BR14  C13  C12   119.41  3.000
 043  H15   C15  C13   119.87  3.000
 043  H15   C15  C09   120.64  3.000
 043  C13   C15  C09   119.48  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  Var_01    C15   C09  C07  C06   -16.40  30.0  2
 043  Var_02    C09   C07  C06  C04  -136.07  30.0  1
 043  Var_03    O05   C04  C02  O01   177.64  30.0  3
 043  Var_04    C07   C06  C04  C02    54.93  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

