# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:49:19 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(Br)c1)C(=O)\C=C(O)\C(O)=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
 ENG  ENG  '(2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid'  ligand  23  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENG
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
 ENG  C10   C   CR16  0  -0.274  -0.5690   2.0293  -0.4363
 ENG  C15   C   CR6   0  -0.131  -1.7902   0.0668   0.1537
 ENG  C02   C   C     0   0.519   4.3937   0.6367   0.3601
 ENG  C04   C   C     0   0.268   3.1234  -0.0559  -0.0511
 ENG  C06   C   C1    0  -0.493   1.9377   0.5839   0.0821
 ENG  C07   C   C     0   0.400   0.7091  -0.0874  -0.2998
 ENG  C09   C   CR6   0   0.030  -0.5632   0.6555  -0.1687
 ENG  C11   C   CR16  0  -0.325  -1.7206   2.7846  -0.4095
 ENG  C12   C   CR6   0   0.384  -2.9297   2.1731  -0.0837
 ENG  C14   C   CR16  0  -0.347  -2.9562   0.8096   0.2096
 ENG  O01   O   OH1   0  -0.576   5.4537  -0.1066   0.1300
 ENG  O03   O   O     0  -0.410   4.4067   1.7410   0.8366
 ENG  O05   O   OH1   0  -0.583   3.2772  -1.2706  -0.5228
 ENG  O08   O   O     0  -0.465   0.7313  -1.2438  -0.7285
 ENG  O13   O   OH1   0  -0.612  -4.0289   2.9310  -0.0560
 ENG  BR16  BR  BR    0  -0.018  -1.9384  -1.7528   0.6298
 ENG  H1    H   HCR6  0   0.282   0.3567   2.5201  -0.7060
 ENG  H3    H   H     0   0.296   1.9223   1.5754   0.5053
 ENG  H5    H   HCR6  0   0.283  -1.6890   3.8412  -0.6392
 ENG  H6    H   HCR6  0   0.302  -3.8927   0.3403   0.4858
 ENG  H7    H   HOH1  0   0.496   6.2583   0.3641   0.3977
 ENG  H8    H   HOH1  0   0.490   2.3691  -1.6070  -0.7383
 ENG  H9    H   HOH1  0   0.485  -4.8088   2.4066   0.1622

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
 ENG  BR16  C15  single    1.887  0.020  1.887
 ENG  O08   C07  double    1.234  0.020  1.234
 ENG  C15   C14  aromatic  1.384  0.020  1.384
 ENG  C15   C09  aromatic  1.399  0.020  1.399
 ENG  O05   C04  single    1.312  0.020  1.312
 ENG  C14   C12  aromatic  1.395  0.020  1.395
 ENG  C07   C09  single    1.479  0.020  1.479
 ENG  C07   C06  single    1.451  0.020  1.451
 ENG  C09   C10  aromatic  1.400  0.020  1.400
 ENG  C12   O13  single    1.335  0.020  1.335
 ENG  C12   C11  aromatic  1.393  0.020  1.393
 ENG  C06   C04  double    1.354  0.020  1.354
 ENG  C04   C02  single    1.504  0.020  1.504
 ENG  C10   C11  aromatic  1.377  0.020  1.377
 ENG  O03   C02  double    1.203  0.020  1.203
 ENG  C02   O01  single    1.315  0.020  1.315
 ENG  C10   H1   single    0.930  0.020  1.080
 ENG  C06   H3   single    0.930  0.020  1.080
 ENG  C11   H5   single    0.930  0.020  1.080
 ENG  C14   H6   single    0.930  0.020  1.080
 ENG  O01   H7   single    0.850  0.020  0.980
 ENG  O05   H8   single    0.850  0.020  0.980
 ENG  O13   H9   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
 ENG  H1    C10  C11  118.13  3.000
 ENG  H1    C10  C09  119.30  3.000
 ENG  C11   C10  C09  122.55  3.000
 ENG  BR16  C15  C14  116.19  3.000
 ENG  C14   C15  C09  121.51  3.000
 ENG  BR16  C15  C09  122.21  3.000
 ENG  O03   C02  O01  125.42  3.000
 ENG  O01   C02  C04  111.88  3.000
 ENG  O03   C02  C04  122.70  3.000
 ENG  O05   C04  C06  125.14  3.000
 ENG  C06   C04  C02  119.68  3.000
 ENG  O05   C04  C02  115.19  3.000
 ENG  H3    C06  C07  121.11  3.000
 ENG  H3    C06  C04  119.06  3.000
 ENG  C07   C06  C04  119.80  3.000
 ENG  O08   C07  C09  121.14  3.000
 ENG  C09   C07  C06  118.20  3.000
 ENG  O08   C07  C06  120.66  3.000
 ENG  C07   C09  C15  124.30  3.000
 ENG  C07   C09  C10  118.66  3.000
 ENG  C15   C09  C10  116.97  3.000
 ENG  H5    C11  C12  120.24  3.000
 ENG  H5    C11  C10  120.46  3.000
 ENG  C12   C11  C10  119.30  3.000
 ENG  O13   C12  C14  122.32  3.000
 ENG  O13   C12  C11  118.03  3.000
 ENG  C14   C12  C11  119.64  3.000
 ENG  H6    C14  C12  119.58  3.000
 ENG  H6    C14  C15  120.41  3.000
 ENG  C12   C14  C15  120.01  3.000
 ENG  H7    O01  C02  110.25  3.000
 ENG  H8    O05  C04  106.54  3.000
 ENG  H9    O13  C12  111.20  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
 ENG  CONST_01  C14   C15  C09  C10     0.00   0.0  0
 ENG  CONST_02  C14   C12  C11  C10     0.00   0.0  0
 ENG  CONST_03  C11   C12  C14  C15     0.00   0.0  0
 ENG  CONST_04  C11   C10  C09  C15     0.00   0.0  0
 ENG  CONST_05  C12   C14  C15  C09     0.00   0.0  0
 ENG  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 ENG  CONST_07  BR16  C15  C09  C10   180.00   0.0  0
 ENG  CONST_08  O13   C12  C11  C10   180.00   0.0  0
 ENG  CONST_09  O13   C12  C14  C15   180.00   0.0  0
 ENG  CONST_10  C14   C15  C09  C07   180.00   0.0  0
 ENG  CONST_11  C11   C10  C09  C07   180.00   0.0  0
 ENG  CONST_12  BR16  C15  C14  C12   180.00   0.0  0
 ENG  CONST_13  H1    C10  C09  C15   180.00   0.0  0
 ENG  CONST_14  H6    C14  C15  C09   180.00   0.0  0
 ENG  CONST_15  H5    C11  C10  C09   180.00   0.0  0
 ENG  CONST_16  H7    O01  C02  C04   180.00   0.0  0
 ENG  Var_01    O08   C07  C09  C10  -143.76  30.0  2
 ENG  Var_02    C09   C07  C06  C04  -178.61  30.0  3
 ENG  Var_03    C07   C06  C04  C02  -179.31   0.0  2
 ENG  Var_04    O03   C02  C04  C06     1.63  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
 ENG  plan-1  C10   0.020
 ENG  plan-1  C15   0.020
 ENG  plan-1  C07   0.020
 ENG  plan-1  C09   0.020
 ENG  plan-1  C11   0.020
 ENG  plan-1  C12   0.020
 ENG  plan-1  C14   0.020
 ENG  plan-1  O13   0.020
 ENG  plan-1  BR16  0.020
 ENG  plan-1  H1    0.020
 ENG  plan-1  H5    0.020
 ENG  plan-1  H6    0.020
 ENG  plan-2  C06   0.020
 ENG  plan-2  C07   0.020
 ENG  plan-2  C09   0.020
 ENG  plan-2  O08   0.020
 ENG  plan-3  C02   0.020
 ENG  plan-3  C04   0.020
 ENG  plan-3  O01   0.020
 ENG  plan-3  O03   0.020
 ENG  plan-3  H7    0.020
 ENG  plan-4  C02   0.020
 ENG  plan-4  C04   0.020
 ENG  plan-4  C06   0.020
 ENG  plan-4  C07   0.020
 ENG  plan-4  O05   0.020
 ENG  plan-4  H3    0.020

