# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:00:37 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (3-chloro-4-propoxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(CC(O)=O)cc1Cl
#
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
 34C  34C  '(3-chloro-4-propoxyphenyl)acetic acid'  ligand  27  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34C
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
 34C  CL1   CL  CL     0  -0.128  -2.4438  -0.3528   0.9134
 34C  C1    C   CR6    0  -0.153  -0.9315   0.0925   0.1918
 34C  C2    C   CR16   0  -0.245  -0.8619   0.3201  -1.1673
 34C  C3    C   CR6    0   0.145   0.3435   0.6756  -1.7717
 34C  C4    C   CR16   0  -0.305   1.4588   0.7937  -0.9555
 34C  C5    C   CR16   0  -0.381   1.3969   0.5629   0.4155
 34C  C6    C   CR6    0   0.438   0.1960   0.2008   1.0138
 34C  C7    C   CH2    0  -0.693   0.4126   0.9052  -3.2475
 34C  C8    C   C      0   0.422   0.2495  -0.3673  -4.1192
 34C  C9    C   CH2    0  -0.166   1.1469   0.0437   3.1869
 34C  C10   C   CH2    0  -0.460   0.7083  -0.3613   4.5780
 34C  C11   C   CH3    0  -0.672   1.8641  -0.2743   5.5657
 34C  O1    O   O2     0  -0.462   0.0264  -0.0540   2.3201
 34C  O2    O   O      0  -0.594  -0.0433  -1.4318  -3.5484
 34C  O3    O   OC    -1  -0.624   0.4217  -0.1924  -5.3418
 34C  HC21  H   HCR6   0   0.261  -1.7599   0.2279  -1.7648
 34C  HC41  H   HCR6   0   0.250   2.4114   1.0755  -1.3878
 34C  HC51  H   HCR6   0   0.282   2.2970   0.6712   1.0058
 34C  HC71  H   HCH2   0   0.247  -0.3663   1.6121  -3.5536
 34C  HC72  H   HCH2   0   0.245   1.3601   1.3850  -3.5066
 34C  HC91  H   HCH2   0   0.221   1.5339   1.0696   3.1914
 34C  HC92  H   HCH2   0   0.221   1.9546  -0.6123   2.8413
 34C  H101  H   HCH2   0   0.232   0.3190  -1.3821   4.5520
 34C  H102  H   HCH2   0   0.232  -0.1088   0.2853   4.9072
 34C  H111  H   HCH3   0   0.239   1.5455  -0.5764   6.5627
 34C  H112  H   HCH3   0   0.224   2.6914  -0.9224   5.2722
 34C  H113  H   HCH3   0   0.224   2.2508   0.7435   5.6379

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
 34C  CL1  C1    single    1.734  0.020  1.734
 34C  C1   C2    aromatic  1.380  0.020  1.380
 34C  C1   C6    aromatic  1.400  0.020  1.400
 34C  C2   C3    aromatic  1.395  0.020  1.395
 34C  C2   HC21  single    0.930  0.020  1.080
 34C  C3   C4    aromatic  1.387  0.020  1.387
 34C  C3   C7    single    1.495  0.020  1.495
 34C  C4   C5    aromatic  1.392  0.020  1.392
 34C  C4   HC41  single    0.930  0.020  1.080
 34C  C5   C6    aromatic  1.390  0.020  1.390
 34C  C5   HC51  single    0.930  0.020  1.080
 34C  C6   O1    single    1.342  0.020  1.342
 34C  C7   C8    single    1.551  0.020  1.551
 34C  C7   HC71  single    0.970  0.020  1.090
 34C  C7   HC72  single    0.970  0.020  1.090
 34C  C8   O2    deloc     1.243  0.020  1.243
 34C  C8   O3    deloc     1.247  0.020  1.247
 34C  C9   C10   single    1.514  0.020  1.514
 34C  C9   O1    single    1.420  0.020  1.420
 34C  C9   HC91  single    0.970  0.020  1.090
 34C  C9   HC92  single    0.970  0.020  1.090
 34C  C10  C11   single    1.523  0.020  1.523
 34C  C10  H101  single    0.970  0.020  1.090
 34C  C10  H102  single    0.970  0.020  1.090
 34C  C11  H111  single    0.970  0.020  1.090
 34C  C11  H112  single    0.970  0.020  1.090
 34C  C11  H113  single    0.970  0.020  1.090

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
 34C  C6    C1   C2    121.68  3.000
 34C  C6    C1   CL1   118.56  3.000
 34C  C2    C1   CL1   119.76  3.000
 34C  HC21  C2   C3    119.97  3.000
 34C  HC21  C2   C1    119.19  3.000
 34C  C3    C2   C1    120.84  3.000
 34C  C7    C3   C4    122.05  3.000
 34C  C7    C3   C2    120.46  3.000
 34C  C4    C3   C2    117.49  3.000
 34C  HC41  C4   C5    118.38  3.000
 34C  HC41  C4   C3    119.62  3.000
 34C  C5    C4   C3    122.00  3.000
 34C  HC51  C5   C6    120.67  3.000
 34C  HC51  C5   C4    118.94  3.000
 34C  C6    C5   C4    120.38  3.000
 34C  O1    C6   C5    125.30  3.000
 34C  O1    C6   C1    117.09  3.000
 34C  C5    C6   C1    117.61  3.000
 34C  HC72  C7   HC71  105.48  3.000
 34C  HC72  C7   C8    108.54  3.000
 34C  HC71  C7   C8    107.32  3.000
 34C  HC72  C7   C3    109.96  3.000
 34C  HC71  C7   C3    110.00  3.000
 34C  C8    C7   C3    115.08  3.000
 34C  O3    C8   O2    127.08  3.000
 34C  O3    C8   C7    114.93  3.000
 34C  O2    C8   C7    117.99  3.000
 34C  HC92  C9   HC91  107.53  3.000
 34C  HC92  C9   O1    110.35  3.000
 34C  HC91  C9   O1    110.21  3.000
 34C  HC92  C9   C10   110.06  3.000
 34C  HC91  C9   C10   110.41  3.000
 34C  O1    C9   C10   108.29  3.000
 34C  H102  C10  H101  107.07  3.000
 34C  H102  C10  C11   109.78  3.000
 34C  H101  C10  C11   109.83  3.000
 34C  H102  C10  C9    109.58  3.000
 34C  H101  C10  C9    109.34  3.000
 34C  C11   C10  C9    111.15  3.000
 34C  H113  C11  H112  107.64  3.000
 34C  H113  C11  H111  107.57  3.000
 34C  H112  C11  H111  107.65  3.000
 34C  H113  C11  C10   111.42  3.000
 34C  H112  C11  C10   111.53  3.000
 34C  H111  C11  C10   110.84  3.000
 34C  C9    O1   C6    118.78  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
 34C  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 34C  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 34C  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 34C  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 34C  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 34C  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 34C  CONST_07  C3    C2   C1   CL1   180.00   0.0  0
 34C  CONST_08  C5    C6   C1   CL1   180.00   0.0  0
 34C  CONST_09  C7    C3   C2   C1    180.00   0.0  0
 34C  CONST_10  O1    C6   C1   C2    180.00   0.0  0
 34C  CONST_11  O1    C6   C5   C4    180.00   0.0  0
 34C  CONST_12  C7    C3   C4   C5    180.00   0.0  0
 34C  CONST_13  HC51  C5   C6   C1    180.00   0.0  0
 34C  CONST_14  HC41  C4   C3   C2    180.00   0.0  0
 34C  CONST_15  HC21  C2   C3   C4    180.00   0.0  0
 34C  Var_01    C8    C7   C3   C2    -69.66  30.0  2
 34C  Var_02    O2    C8   C7   C3      6.46  30.0  3
 34C  Var_03    C10   C9   O1   C6   -177.01  30.0  2
 34C  Var_04    O1    C9   C10  C11  -179.77  30.0  1
 34C  Var_05    H111  C11  C10  C9   -179.42  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
 34C  plan-1  CL1   0.020
 34C  plan-1  C1    0.020
 34C  plan-1  C2    0.020
 34C  plan-1  C3    0.020
 34C  plan-1  C4    0.020
 34C  plan-1  C5    0.020
 34C  plan-1  C6    0.020
 34C  plan-1  C7    0.020
 34C  plan-1  O1    0.020
 34C  plan-1  HC21  0.020
 34C  plan-1  HC41  0.020
 34C  plan-1  HC51  0.020
 34C  plan-2  C7    0.020
 34C  plan-2  C8    0.020
 34C  plan-2  O2    0.020
 34C  plan-2  O3    0.020

