# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:59:15 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-(bromomethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(CBr)cc1
#
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
 4AY  4AY  '4-(bromomethyl)benzoic acid'  ligand  18  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4AY
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
 4AY  C4   C   CR6   0  -0.090   2.2910  -0.0311   0.0686
 4AY  C5   C   CR16  0  -0.244   1.6347   1.1773   0.2989
 4AY  C6   C   CR16  0  -0.268   0.3005   1.1825   0.6683
 4AY  C7   C   C     0   0.534   3.7198  -0.0935  -0.3275
 4AY  O1   O   OH1   0  -0.592   4.2812   1.1021  -0.4328
 4AY  O    O   O     0  -0.437   4.3143  -1.1248  -0.5325
 4AY  C3   C   CR16  0  -0.240   1.5932  -1.2278   0.2171
 4AY  C2   C   CR16  0  -0.271   0.2599  -1.2171   0.5857
 4AY  C1   C   CR6   0   0.139  -0.3995  -0.0120   0.8148
 4AY  C    C   CH2   0  -0.594  -1.8350  -0.0018   1.2098
 4AY  H1   H   HCR6  0   0.272   2.1530   2.1200   0.1940
 4AY  H2   H   HCR6  0   0.269  -0.1996   2.1263   0.8468
 4AY  H3   H   HOH1  0   0.489   5.2096   1.0095  -0.6931
 4AY  H4   H   HCR6  0   0.270   2.0925  -2.1717   0.0461
 4AY  H5   H   HCR6  0   0.268  -0.2714  -2.1535   0.7021
 4AY  H6   H   HCH2  0   0.313  -2.1339  -0.9184   1.7140
 4AY  H7   H   HCH2  0   0.313  -2.0906   0.8545   1.8304
 4AY  BR1  BR  BR    0  -0.131  -2.9780   0.1322  -0.4025

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
 4AY  C   C1   single    1.489  0.020  1.489
 4AY  C6  C1   aromatic  1.392  0.020  1.392
 4AY  C6  C5   aromatic  1.384  0.020  1.384
 4AY  C1  C2   aromatic  1.393  0.020  1.393
 4AY  C5  C4   aromatic  1.394  0.020  1.394
 4AY  C2  C3   aromatic  1.383  0.020  1.383
 4AY  C4  C3   aromatic  1.393  0.020  1.393
 4AY  C4  C7   single    1.484  0.020  1.484
 4AY  O   C7   double    1.208  0.020  1.208
 4AY  C7  O1   single    1.325  0.020  1.325
 4AY  C5  H1   single    0.930  0.020  1.080
 4AY  C6  H2   single    0.930  0.020  1.080
 4AY  O1  H3   single    0.850  0.020  0.980
 4AY  C3  H4   single    0.930  0.020  1.080
 4AY  C2  H5   single    0.930  0.020  1.080
 4AY  C   H6   single    0.970  0.020  1.090
 4AY  C   H7   single    0.970  0.020  1.090
 4AY  C   BR1  single    1.981  0.020  1.981

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
 4AY  C3   C4  C7  118.33  3.000
 4AY  C7   C4  C5  122.26  3.000
 4AY  C3   C4  C5  119.41  3.000
 4AY  H1   C5  C6  119.00  3.000
 4AY  H1   C5  C4  120.94  3.000
 4AY  C6   C5  C4  120.07  3.000
 4AY  H2   C6  C1  119.89  3.000
 4AY  H2   C6  C5  119.49  3.000
 4AY  C1   C6  C5  120.62  3.000
 4AY  O    C7  O1  123.26  3.000
 4AY  O1   C7  C4  113.03  3.000
 4AY  O    C7  C4  123.72  3.000
 4AY  H3   O1  C7  109.95  3.000
 4AY  H4   C3  C2  119.59  3.000
 4AY  H4   C3  C4  120.11  3.000
 4AY  C2   C3  C4  120.30  3.000
 4AY  H5   C2  C1  119.89  3.000
 4AY  H5   C2  C3  119.65  3.000
 4AY  C1   C2  C3  120.45  3.000
 4AY  C    C1  C2  120.40  3.000
 4AY  C2   C1  C6  119.15  3.000
 4AY  C    C1  C6  120.45  3.000
 4AY  BR1  C   H7  105.99  3.000
 4AY  BR1  C   H6  106.00  3.000
 4AY  H7   C   H6  109.53  3.000
 4AY  BR1  C   C1  109.93  3.000
 4AY  H7   C   C1  112.53  3.000
 4AY  H6   C   C1  112.46  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
 4AY  CONST_01  C1   C6  C5  C4    0.00   0.0  0
 4AY  CONST_02  C1   C2  C3  C4    0.00   0.0  0
 4AY  CONST_03  C2   C1  C6  C5    0.00   0.0  0
 4AY  CONST_04  C2   C3  C4  C5    0.00   0.0  0
 4AY  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 4AY  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 4AY  CONST_07  C    C1  C6  C5  180.00   0.0  0
 4AY  CONST_08  C7   C4  C5  C6  180.00   0.0  0
 4AY  CONST_09  C2   C3  C4  C7  180.00   0.0  0
 4AY  CONST_10  C    C1  C2  C3  180.00   0.0  0
 4AY  CONST_11  H2   C6  C5  C4  180.00   0.0  0
 4AY  CONST_12  H5   C2  C3  C4  180.00   0.0  0
 4AY  CONST_13  H4   C3  C4  C5  180.00   0.0  0
 4AY  CONST_14  H1   C5  C4  C3  180.00   0.0  0
 4AY  CONST_15  H3   O1  C7  C4  180.00   0.0  0
 4AY  Var_01    O    C7  C4  C5  179.95  30.0  2
 4AY  Var_02    BR1  C   C1  C6   88.14  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
 4AY  plan-1  C4  0.020
 4AY  plan-1  C5  0.020
 4AY  plan-1  C6  0.020
 4AY  plan-1  C7  0.020
 4AY  plan-1  C3  0.020
 4AY  plan-1  C2  0.020
 4AY  plan-1  C1  0.020
 4AY  plan-1  C   0.020
 4AY  plan-1  H1  0.020
 4AY  plan-1  H2  0.020
 4AY  plan-1  H4  0.020
 4AY  plan-1  H5  0.020
 4AY  plan-2  C4  0.020
 4AY  plan-2  C7  0.020
 4AY  plan-2  O1  0.020
 4AY  plan-2  O   0.020
 4AY  plan-2  H3  0.020

