# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:04:57 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(4-chlorophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc(Cl)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
 S0W  S0W  '3-(4-chlorophenyl)propanoic acid'  ligand  20  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S0W
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
 S0W  O1    O   OC    -1  -0.629   4.5812   0.0579  -1.3379
 S0W  C2    C   C      0   0.414   3.9162   0.0337  -0.2813
 S0W  O3    O   O      0  -0.606   4.3703   0.0161   0.8791
 S0W  C4    C   CH2    0  -0.576   2.3871   0.0277  -0.4566
 S0W  C5    C   CH2    0  -0.498   1.5745  -0.0300   0.8343
 S0W  C6    C   CR6    0   0.144   0.0983  -0.0204   0.5549
 S0W  C7    C   CR16   0  -0.320  -0.6199  -1.2069   0.4283
 S0W  C8    C   CR16   0  -0.196  -1.9737  -1.2068   0.1216
 S0W  C9    C   CR6    0  -0.061  -2.6214   0.0038  -0.0636
 S0W  CL1   CL  CL     0  -0.141  -4.3153   0.0192  -0.4467
 S0W  C11   C   CR16   0  -0.197  -1.9370   1.2033   0.0545
 S0W  C12   C   CR16   0  -0.314  -0.5848   1.1793   0.3634
 S0W  H41C  H   HCH2   0   0.229   2.1022   0.9198  -1.0260
 S0W  H42C  H   HCH2   0   0.229   2.1148  -0.8151  -1.1014
 S0W  H51C  H   HCH2   0   0.231   1.8373  -0.9290   1.3952
 S0W  H52C  H   HCH2   0   0.232   1.8352   0.8193   1.4691
 S0W  H7    H   HCR6   0   0.255  -0.1180  -2.1558   0.5765
 S0W  H12   H   HCR6   0   0.255  -0.0537   2.1192   0.4592
 S0W  H8    H   HCR6   0   0.274  -2.5132  -2.1399   0.0294
 S0W  H11   H   HCR6   0   0.274  -2.4479   2.1458  -0.0904

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
 S0W  O1   C2    deloc     1.249  0.020  1.249
 S0W  C2   O3    deloc     1.246  0.020  1.246
 S0W  C2   C4    single    1.539  0.020  1.539
 S0W  C4   C5    single    1.526  0.020  1.526
 S0W  C5   C6    single    1.502  0.020  1.502
 S0W  C6   C7    aromatic  1.393  0.020  1.393
 S0W  C6   C12   aromatic  1.394  0.020  1.394
 S0W  C7   C8    aromatic  1.388  0.020  1.388
 S0W  C8   C9    aromatic  1.385  0.020  1.385
 S0W  C9   CL1   single    1.737  0.020  1.737
 S0W  C9   C11   aromatic  1.386  0.020  1.386
 S0W  C11  C12   aromatic  1.387  0.020  1.387
 S0W  C4   H41C  single    0.970  0.020  1.090
 S0W  C4   H42C  single    0.970  0.020  1.090
 S0W  C5   H51C  single    0.970  0.020  1.090
 S0W  C5   H52C  single    0.970  0.020  1.090
 S0W  C7   H7    single    0.930  0.020  1.080
 S0W  C12  H12   single    0.930  0.020  1.080
 S0W  C8   H8    single    0.930  0.020  1.080
 S0W  C11  H11   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
 S0W  C4    C2   O3    117.90  3.000
 S0W  C4    C2   O1    115.65  3.000
 S0W  O3    C2   O1    126.45  3.000
 S0W  H42C  C4   H41C  104.82  3.000
 S0W  H42C  C4   C5    109.65  3.000
 S0W  H41C  C4   C5    109.38  3.000
 S0W  H42C  C4   C2    108.48  3.000
 S0W  H41C  C4   C2    108.32  3.000
 S0W  C5    C4   C2    115.64  3.000
 S0W  H52C  C5   H51C  106.52  3.000
 S0W  H52C  C5   C6    109.74  3.000
 S0W  H51C  C5   C6    109.71  3.000
 S0W  H52C  C5   C4    109.58  3.000
 S0W  H51C  C5   C4    109.72  3.000
 S0W  C6    C5   C4    111.44  3.000
 S0W  C12   C6   C7    117.91  3.000
 S0W  C12   C6   C5    120.84  3.000
 S0W  C7    C6   C5    121.21  3.000
 S0W  H7    C7   C8    118.81  3.000
 S0W  H7    C7   C6    119.65  3.000
 S0W  C8    C7   C6    121.54  3.000
 S0W  H8    C8   C9    120.61  3.000
 S0W  H8    C8   C7    120.34  3.000
 S0W  C9    C8   C7    119.05  3.000
 S0W  C11   C9   CL1   119.52  3.000
 S0W  C11   C9   C8    120.93  3.000
 S0W  CL1   C9   C8    119.55  3.000
 S0W  H11   C11  C12   120.35  3.000
 S0W  H11   C11  C9    120.62  3.000
 S0W  C12   C11  C9    119.03  3.000
 S0W  H12   C12  C11   118.84  3.000
 S0W  H12   C12  C6    119.61  3.000
 S0W  C11   C12  C6    121.55  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
 S0W  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 S0W  CONST_02  C9   C11  C12  C6     0.00   0.0  0
 S0W  CONST_03  C11  C12  C6   C7     0.00   0.0  0
 S0W  CONST_04  C11  C9   C8   C7     0.00   0.0  0
 S0W  CONST_05  C12  C6   C7   C8     0.00   0.0  0
 S0W  CONST_06  C12  C11  C9   C8     0.00   0.0  0
 S0W  CONST_07  C8   C7   C6   C5   180.00   0.0  0
 S0W  CONST_08  C11  C12  C6   C5   180.00   0.0  0
 S0W  CONST_09  CL1  C9   C8   C7   180.00   0.0  0
 S0W  CONST_10  C12  C11  C9   CL1  180.00   0.0  0
 S0W  CONST_11  H8   C8   C7   C6   180.00   0.0  0
 S0W  CONST_12  H11  C11  C12  C6   180.00   0.0  0
 S0W  CONST_13  H12  C12  C6   C7   180.00   0.0  0
 S0W  CONST_14  H7   C7   C8   C9   180.00   0.0  0
 S0W  Var_01    C7   C6   C5   C4    92.91  30.0  2
 S0W  Var_02    C6   C5   C4   C2   179.55  30.0  3
 S0W  Var_03    C5   C4   C2   O1   178.82  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
 S0W  plan-1  C5   0.020
 S0W  plan-1  C6   0.020
 S0W  plan-1  C7   0.020
 S0W  plan-1  C8   0.020
 S0W  plan-1  C9   0.020
 S0W  plan-1  CL1  0.020
 S0W  plan-1  C11  0.020
 S0W  plan-1  C12  0.020
 S0W  plan-1  H7   0.020
 S0W  plan-1  H12  0.020
 S0W  plan-1  H8   0.020
 S0W  plan-1  H11  0.020
 S0W  plan-2  O1   0.020
 S0W  plan-2  C2   0.020
 S0W  plan-2  O3   0.020
 S0W  plan-2  C4   0.020

