# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:53:22 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(3-chlorophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cccc(Cl)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
 LSQ  LSQ  '3-(3-chlorophenyl)propanoic acid'  ligand  20  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LSQ
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
 LSQ  C10  C   CR6    0  -0.018  -12.9480  204.4469   7.8887
 LSQ  C02  C   C      0   0.413   -8.1940  203.6596  11.4836
 LSQ  C04  C   CH2    0  -0.573   -9.1065  203.9531  10.2736
 LSQ  C05  C   CH2    0  -0.498  -10.2949  204.8703  10.5549
 LSQ  C06  C   CR6    0   0.131  -11.1255  205.0893   9.3230
 LSQ  C07  C   CR16   0  -0.300  -10.7988  206.0856   8.4050
 LSQ  C08  C   CR16   0  -0.242  -11.5413  206.2570   7.2462
 LSQ  C09  C   CR16   0  -0.239  -12.6278  205.4367   6.9737
 LSQ  C11  C   CR16   0  -0.275  -12.2154  204.2657   9.0508
 LSQ  O01  O   O      0  -0.619   -7.1695  202.9917  11.2352
 LSQ  O03  O   OC    -1  -0.601   -8.5489  204.0983  12.5952
 LSQ  CL   CL  CL     0  -0.139  -14.3048  203.4077   7.5764
 LSQ  H1   H   HCH2   0   0.227   -9.4716  202.9979   9.8793
 LSQ  H2   H   HCH2   0   0.223   -8.4975  204.3789   9.4693
 LSQ  H3   H   HCH2   0   0.231   -9.9349  205.8323  10.9262
 LSQ  H4   H   HCH2   0   0.231  -10.9130  204.4403  11.3446
 LSQ  H5   H   HCR6   0   0.249   -9.9567  206.7385   8.6025
 LSQ  H6   H   HCR6   0   0.261  -11.2779  207.0378   6.5445
 LSQ  H7   H   HCR6   0   0.272  -13.2108  205.5683   6.0723
 LSQ  H8   H   HCR6   0   0.265  -12.4905  203.4866   9.7514

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
 LSQ  C09  C08  aromatic  1.388  0.020  1.388
 LSQ  C09  C10  aromatic  1.385  0.020  1.385
 LSQ  C08  C07  aromatic  1.387  0.020  1.387
 LSQ  CL   C10  single    1.737  0.020  1.737
 LSQ  C10  C11  aromatic  1.386  0.020  1.386
 LSQ  C07  C06  aromatic  1.394  0.020  1.394
 LSQ  C11  C06  aromatic  1.393  0.020  1.393
 LSQ  C06  C05  single    1.502  0.020  1.502
 LSQ  C04  C05  single    1.527  0.020  1.527
 LSQ  C04  C02  single    1.544  0.020  1.544
 LSQ  O01  C02  deloc     1.248  0.020  1.248
 LSQ  C02  O03  deloc     1.247  0.020  1.247
 LSQ  C04  H1   single    0.970  0.020  1.090
 LSQ  C04  H2   single    0.970  0.020  1.090
 LSQ  C05  H3   single    0.970  0.020  1.090
 LSQ  C05  H4   single    0.970  0.020  1.090
 LSQ  C07  H5   single    0.930  0.020  1.080
 LSQ  C08  H6   single    0.930  0.020  1.080
 LSQ  C09  H7   single    0.930  0.020  1.080
 LSQ  C11  H8   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
 LSQ  CL   C10  C11  119.04  3.000
 LSQ  C11  C10  C09  121.68  3.000
 LSQ  CL   C10  C09  119.28  3.000
 LSQ  O03  C02  O01  126.84  3.000
 LSQ  O03  C02  C04  117.63  3.000
 LSQ  O01  C02  C04  115.53  3.000
 LSQ  H2   C04  H1   105.07  3.000
 LSQ  H2   C04  C05  109.54  3.000
 LSQ  H1   C04  C05  109.29  3.000
 LSQ  H2   C04  C02  108.72  3.000
 LSQ  H1   C04  C02  108.25  3.000
 LSQ  C05  C04  C02  115.45  3.000
 LSQ  H4   C05  H3   106.73  3.000
 LSQ  H4   C05  C06  109.74  3.000
 LSQ  H3   C05  C06  109.43  3.000
 LSQ  H4   C05  C04  109.72  3.000
 LSQ  H3   C05  C04  109.58  3.000
 LSQ  C06  C05  C04  111.52  3.000
 LSQ  C11  C06  C07  118.52  3.000
 LSQ  C11  C06  C05  120.45  3.000
 LSQ  C07  C06  C05  120.99  3.000
 LSQ  H5   C07  C08  119.59  3.000
 LSQ  H5   C07  C06  119.53  3.000
 LSQ  C08  C07  C06  120.88  3.000
 LSQ  H6   C08  C09  119.29  3.000
 LSQ  H6   C08  C07  120.05  3.000
 LSQ  C09  C08  C07  120.66  3.000
 LSQ  H7   C09  C08  120.91  3.000
 LSQ  H7   C09  C10  120.85  3.000
 LSQ  C08  C09  C10  118.25  3.000
 LSQ  H8   C11  C06  119.84  3.000
 LSQ  H8   C11  C10  120.15  3.000
 LSQ  C06  C11  C10  120.02  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
 LSQ  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 LSQ  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 LSQ  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 LSQ  CONST_04  C09  C10  C11  C06     0.00   0.0  0
 LSQ  CONST_05  C11  C10  C09  C08     0.00   0.0  0
 LSQ  CONST_06  C11  C06  C07  C08     0.00   0.0  0
 LSQ  CONST_07  C05  C06  C11  C10   180.00   0.0  0
 LSQ  CONST_08  C08  C07  C06  C05   180.00   0.0  0
 LSQ  CONST_09  CL   C10  C11  C06   180.00   0.0  0
 LSQ  CONST_10  CL   C10  C09  C08   180.00   0.0  0
 LSQ  CONST_11  H6   C08  C09  C10   180.00   0.0  0
 LSQ  CONST_12  H7   C09  C08  C07   180.00   0.0  0
 LSQ  CONST_13  H8   C11  C06  C07   180.00   0.0  0
 LSQ  CONST_14  H5   C07  C08  C09   180.00   0.0  0
 LSQ  Var_01    C07  C06  C05  C04   -85.45  30.0  2
 LSQ  Var_02    C06  C05  C04  C02  -179.65  30.0  3
 LSQ  Var_03    O01  C02  C04  C05  -174.95  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
 LSQ  plan-1  C10  0.020
 LSQ  plan-1  C05  0.020
 LSQ  plan-1  C06  0.020
 LSQ  plan-1  C07  0.020
 LSQ  plan-1  C08  0.020
 LSQ  plan-1  C09  0.020
 LSQ  plan-1  C11  0.020
 LSQ  plan-1  CL   0.020
 LSQ  plan-1  H5   0.020
 LSQ  plan-1  H6   0.020
 LSQ  plan-1  H7   0.020
 LSQ  plan-1  H8   0.020
 LSQ  plan-2  C02  0.020
 LSQ  plan-2  C04  0.020
 LSQ  plan-2  O01  0.020
 LSQ  plan-2  O03  0.020

