# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:31:07 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(4-bromophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(Br)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
 DQZ  DQZ  '3-(4-bromophenyl)propanoic acid'  ligand  20  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DQZ
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
 DQZ  C4  C   CR16   0  -0.315   0.2570  -1.2253   0.5588
 DQZ  C5  C   CR6    0   0.141   1.0001  -0.0499   0.6161
 DQZ  C6  C   CH2    0  -0.499   2.4843  -0.0724   0.8490
 DQZ  C7  C   CH2    0  -0.577   3.2568   0.0854  -0.4582
 DQZ  C8  C   C      0   0.415   4.7906   0.1095  -0.3247
 DQZ  BR  BR  BR     0  -0.061  -3.5947   0.0410  -0.2778
 DQZ  C2  C   CR6    0  -0.129  -1.7381   0.0041   0.0841
 DQZ  C1  C   CR16   0  -0.214  -1.0281   1.1952   0.1369
 DQZ  C3  C   CR16   0  -0.212  -1.1068  -1.2113   0.2951
 DQZ  C   C   CR16   0  -0.301   0.3324   1.1552   0.4027
 DQZ  O   O   O      0  -0.606   5.2771   0.0591   0.8215
 DQZ  O1  O   OC    -1  -0.629   5.4246   0.1874  -1.3976
 DQZ  H3  H   HCR6   0   0.256   0.7459  -2.1775   0.7273
 DQZ  H4  H   HCH2   0   0.233   2.7601   0.7293   1.5372
 DQZ  H7  H   HCH2   0   0.232   2.7666  -1.0094   1.3329
 DQZ  H5  H   HCH2   0   0.229   2.9802  -0.7186  -1.1485
 DQZ  H8  H   HCH2   0   0.230   2.9447   1.0093  -0.9573
 DQZ  H1  H   HCR6   0   0.275  -1.5183   2.1461  -0.0248
 DQZ  H2  H   HCR6   0   0.275  -1.6580  -2.1415   0.2570
 DQZ  H   H   HCR6   0   0.257   0.8836   2.0875   0.4458

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
 DQZ  BR  C2  single    1.892  0.020  1.892
 DQZ  C1  C2  aromatic  1.388  0.020  1.388
 DQZ  C1  C   aromatic  1.387  0.020  1.387
 DQZ  C2  C3  aromatic  1.386  0.020  1.386
 DQZ  C   C5  aromatic  1.394  0.020  1.394
 DQZ  C3  C4  aromatic  1.389  0.020  1.389
 DQZ  C5  C4  aromatic  1.392  0.020  1.392
 DQZ  C5  C6  single    1.502  0.020  1.502
 DQZ  C6  C7  single    1.527  0.020  1.527
 DQZ  C7  C8  single    1.540  0.020  1.540
 DQZ  C8  O   deloc     1.246  0.020  1.246
 DQZ  C8  O1  deloc     1.249  0.020  1.249
 DQZ  C4  H3  single    0.930  0.020  1.080
 DQZ  C6  H4  single    0.970  0.020  1.090
 DQZ  C6  H7  single    0.970  0.020  1.090
 DQZ  C7  H5  single    0.970  0.020  1.090
 DQZ  C7  H8  single    0.970  0.020  1.090
 DQZ  C1  H1  single    0.930  0.020  1.080
 DQZ  C3  H2  single    0.930  0.020  1.080
 DQZ  C   H   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
 DQZ  H3  C4  C3  118.78  3.000
 DQZ  H3  C4  C5  119.65  3.000
 DQZ  C3  C4  C5  121.57  3.000
 DQZ  C   C5  C6  120.65  3.000
 DQZ  C6  C5  C4  121.41  3.000
 DQZ  C   C5  C4  117.90  3.000
 DQZ  H7  C6  H4  106.58  3.000
 DQZ  H7  C6  C7  109.72  3.000
 DQZ  H4  C6  C7  109.63  3.000
 DQZ  H7  C6  C5  109.69  3.000
 DQZ  H4  C6  C5  109.65  3.000
 DQZ  C7  C6  C5  111.45  3.000
 DQZ  H8  C7  H5  105.07  3.000
 DQZ  H8  C7  C8  108.06  3.000
 DQZ  H5  C7  C8  108.53  3.000
 DQZ  H8  C7  C6  109.46  3.000
 DQZ  H5  C7  C6  109.63  3.000
 DQZ  C8  C7  C6  115.56  3.000
 DQZ  O1  C8  O   126.48  3.000
 DQZ  O1  C8  C7  115.61  3.000
 DQZ  O   C8  C7  117.91  3.000
 DQZ  C3  C2  C1  120.92  3.000
 DQZ  C3  C2  BR  119.56  3.000
 DQZ  C1  C2  BR  119.52  3.000
 DQZ  H1  C1  C   119.90  3.000
 DQZ  H1  C1  C2  121.12  3.000
 DQZ  C   C1  C2  118.98  3.000
 DQZ  H2  C3  C2  121.11  3.000
 DQZ  H2  C3  C4  119.88  3.000
 DQZ  C2  C3  C4  119.02  3.000
 DQZ  H   C   C1  118.80  3.000
 DQZ  H   C   C5  119.60  3.000
 DQZ  C1  C   C5  121.61  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
 DQZ  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 DQZ  CONST_02  C1  C   C5  C4    0.00   0.0  0
 DQZ  CONST_03  C2  C1  C   C5    0.00   0.0  0
 DQZ  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 DQZ  CONST_05  C   C1  C2  C3    0.00   0.0  0
 DQZ  CONST_06  C   C5  C4  C3    0.00   0.0  0
 DQZ  CONST_07  BR  C2  C3  C4  180.00   0.0  0
 DQZ  CONST_08  C1  C   C5  C6  180.00   0.0  0
 DQZ  CONST_09  C3  C4  C5  C6  180.00   0.0  0
 DQZ  CONST_10  C   C1  C2  BR  180.00   0.0  0
 DQZ  CONST_11  H   C   C5  C4  180.00   0.0  0
 DQZ  CONST_12  H1  C1  C   C5  180.00   0.0  0
 DQZ  CONST_13  H2  C3  C4  C5  180.00   0.0  0
 DQZ  CONST_14  H3  C4  C3  C2  180.00   0.0  0
 DQZ  Var_01    C7  C6  C5  C4   99.54  30.0  2
 DQZ  Var_02    C8  C7  C6  C5  178.58  30.0  3
 DQZ  Var_03    O   C8  C7  C6   -3.05  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
 DQZ  plan-1  C4  0.020
 DQZ  plan-1  C5  0.020
 DQZ  plan-1  C6  0.020
 DQZ  plan-1  BR  0.020
 DQZ  plan-1  C2  0.020
 DQZ  plan-1  C1  0.020
 DQZ  plan-1  C3  0.020
 DQZ  plan-1  C   0.020
 DQZ  plan-1  H3  0.020
 DQZ  plan-1  H1  0.020
 DQZ  plan-1  H2  0.020
 DQZ  plan-1  H   0.020
 DQZ  plan-2  C7  0.020
 DQZ  plan-2  C8  0.020
 DQZ  plan-2  O   0.020
 DQZ  plan-2  O1  0.020

