# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 01:13:42 2021
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-(4-chloranylphenoxy)-2-methyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Oc1ccc(Cl)cc1)C(O)=O
#
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
 E0O  E0O  '2-(4-chloranylphenoxy)-2-methyl-propanoic acid'  ligand  25  14  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E0O
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
 E0O  C10  C   CR16  0  -0.337  63.1061  36.8465   0.6438
 E0O  C13  C   CR16  0  -0.208  64.5534  37.2264   2.9894
 E0O  C05  C   CT    0   0.075  65.1598  37.1081  -1.6727
 E0O  C06  C   CH3   0  -0.697  65.4143  35.6495  -1.3026
 E0O  C07  C   CH3   0  -0.652  66.4012  37.7043  -2.3386
 E0O  C09  C   CR6   0   0.362  64.3565  37.4560   0.5952
 E0O  C11  C   CR16  0  -0.331  65.0741  37.6389   1.7732
 E0O  C14  C   CR6   0  -0.052  63.3127  36.6104   3.0213
 E0O  C08  C   C     0   0.554  63.9773  37.2423  -2.6337
 E0O  C12  C   CR16  0  -0.204  62.5872  36.4177   1.8568
 E0O  O02  O   O2    0  -0.501  64.9120  37.9407  -0.5450
 E0O  O03  O   OH1   0  -0.588  64.1394  36.4900  -3.7111
 E0O  O04  O   O     0  -0.430  63.0289  37.9603  -2.4548
 E0O  CL1  CL  CL    0  -0.134  62.6582  36.0794   4.5374
 E0O  H01  H   HCR6  0   0.283  62.5140  36.7126  -0.2502
 E0O  H31  H   HCR6  0   0.282  65.1192  37.3757   3.8990
 E0O  H62  H   HCH3  0   0.259  64.5316  35.1398  -0.9190
 E0O  H63  H   HCH3  0   0.266  65.7607  35.1005  -2.1760
 E0O  H61  H   HCH3  0   0.258  66.1969  35.5904  -0.5452
 E0O  H73  H   HCH3  0   0.254  67.2382  37.6585  -1.6419
 E0O  H71  H   HCH3  0   0.245  66.6754  37.1478  -3.2324
 E0O  H72  H   HCH3  0   0.251  66.2429  38.7468  -2.6170
 E0O  H11  H   HCR6  0   0.274  66.0458  38.1150   1.7385
 E0O  H21  H   HCR6  0   0.283  61.6161  35.9424   1.8864
 E0O  H1   H   HOH1  0   0.487  63.3903  36.6060  -4.3156

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
 E0O  O04  C08  double    1.203  0.020  1.203
 E0O  C07  C05  single    1.530  0.020  1.530
 E0O  C08  O03  single    1.324  0.020  1.324
 E0O  C08  C05  single    1.530  0.020  1.530
 E0O  C05  C06  single    1.526  0.020  1.526
 E0O  C05  O02  single    1.423  0.020  1.423
 E0O  O02  C09  single    1.358  0.020  1.358
 E0O  C10  C09  aromatic  1.392  0.020  1.392
 E0O  C10  C12  aromatic  1.387  0.020  1.387
 E0O  C09  C11  aromatic  1.391  0.020  1.391
 E0O  C12  C14  aromatic  1.385  0.020  1.385
 E0O  C11  C13  aromatic  1.386  0.020  1.386
 E0O  C14  C13  aromatic  1.386  0.020  1.386
 E0O  C14  CL1  single    1.735  0.020  1.735
 E0O  C10  H01  single    0.930  0.020  1.080
 E0O  C13  H31  single    0.930  0.020  1.080
 E0O  C06  H62  single    0.970  0.020  1.090
 E0O  C06  H63  single    0.970  0.020  1.090
 E0O  C06  H61  single    0.970  0.020  1.090
 E0O  C07  H73  single    0.970  0.020  1.090
 E0O  C07  H71  single    0.970  0.020  1.090
 E0O  C07  H72  single    0.970  0.020  1.090
 E0O  C11  H11  single    0.930  0.020  1.080
 E0O  C12  H21  single    0.930  0.020  1.080
 E0O  O03  H1   single    0.850  0.020  0.980

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
 E0O  H01  C10  C12  118.70  3.000
 E0O  H01  C10  C09  121.17  3.000
 E0O  C12  C10  C09  120.12  3.000
 E0O  H31  C13  C14  120.69  3.000
 E0O  H31  C13  C11  120.03  3.000
 E0O  C14  C13  C11  119.28  3.000
 E0O  O02  C05  C08  108.17  3.000
 E0O  O02  C05  C07  104.96  3.000
 E0O  C08  C05  C07  108.64  3.000
 E0O  O02  C05  C06  113.32  3.000
 E0O  C08  C05  C06  111.42  3.000
 E0O  C07  C05  C06  110.04  3.000
 E0O  H61  C06  H63  107.56  3.000
 E0O  H61  C06  H62  108.16  3.000
 E0O  H63  C06  H62  107.73  3.000
 E0O  H61  C06  C05  109.86  3.000
 E0O  H63  C06  C05  109.91  3.000
 E0O  H62  C06  C05  113.42  3.000
 E0O  H72  C07  H71  108.41  3.000
 E0O  H72  C07  H73  108.34  3.000
 E0O  H71  C07  H73  108.06  3.000
 E0O  H72  C07  C05  111.46  3.000
 E0O  H71  C07  C05  111.28  3.000
 E0O  H73  C07  C05  109.18  3.000
 E0O  O02  C09  C11  116.94  3.000
 E0O  C11  C09  C10  119.43  3.000
 E0O  O02  C09  C10  123.58  3.000
 E0O  H11  C11  C09  119.57  3.000
 E0O  H11  C11  C13  119.76  3.000
 E0O  C09  C11  C13  120.67  3.000
 E0O  CL1  C14  C12  119.64  3.000
 E0O  CL1  C14  C13  119.61  3.000
 E0O  C12  C14  C13  120.75  3.000
 E0O  O04  C08  O03  123.83  3.000
 E0O  O03  C08  C05  111.52  3.000
 E0O  O04  C08  C05  124.64  3.000
 E0O  H21  C12  C14  120.55  3.000
 E0O  H21  C12  C10  119.71  3.000
 E0O  C14  C12  C10  119.75  3.000
 E0O  C09  O02  C05  121.85  3.000
 E0O  H1   O03  C08  110.17  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
 E0O  CONST_01  C13  C11  C09  C10     0.00   0.0  0
 E0O  CONST_02  C13  C14  C12  C10     0.00   0.0  0
 E0O  CONST_03  C14  C12  C10  C09     0.00   0.0  0
 E0O  CONST_04  C14  C13  C11  C09     0.00   0.0  0
 E0O  CONST_05  C12  C10  C09  C11     0.00   0.0  0
 E0O  CONST_06  C12  C14  C13  C11     0.00   0.0  0
 E0O  CONST_07  CL1  C14  C12  C10   180.00   0.0  0
 E0O  CONST_08  O02  C09  C11  C13   180.00   0.0  0
 E0O  CONST_09  CL1  C14  C13  C11   180.00   0.0  0
 E0O  CONST_10  O02  C09  C10  C12   180.00   0.0  0
 E0O  CONST_11  H11  C11  C09  C10   180.00   0.0  0
 E0O  CONST_12  H21  C12  C14  C13   180.00   0.0  0
 E0O  CONST_13  H31  C13  C11  C09   180.00   0.0  0
 E0O  CONST_14  H01  C10  C09  C11   180.00   0.0  0
 E0O  CONST_15  H1   O03  C08  C05   180.00   0.0  0
 E0O  Var_01    C11  C09  O02  C05   123.57  30.0  2
 E0O  Var_02    C08  C05  O02  C09    95.55  30.0  3
 E0O  Var_03    O04  C08  C05  C06   126.76  30.0  2
 E0O  Var_04    H73  C07  C05  C06   -60.59  30.0  3
 E0O  Var_05    H62  C06  C05  C07  -173.96  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
 E0O  plan-1  C10  0.020
 E0O  plan-1  C13  0.020
 E0O  plan-1  C09  0.020
 E0O  plan-1  C11  0.020
 E0O  plan-1  C14  0.020
 E0O  plan-1  C12  0.020
 E0O  plan-1  O02  0.020
 E0O  plan-1  CL1  0.020
 E0O  plan-1  H01  0.020
 E0O  plan-1  H31  0.020
 E0O  plan-1  H11  0.020
 E0O  plan-1  H21  0.020
 E0O  plan-2  C05  0.020
 E0O  plan-2  C08  0.020
 E0O  plan-2  O03  0.020
 E0O  plan-2  O04  0.020
 E0O  plan-2  H1   0.020

