# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:46:02 2022
#   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  24  14  .  2022-03-18  2022-03-18
;
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  -0.339  63.0127  37.1454   0.5091
 E0O  C13  C   CR16   0  -0.210  64.4752  36.8344   2.8546
 E0O  C05  C   CT     0   0.084  65.2690  37.1519  -1.6975
 E0O  C06  C   CH3    0  -0.677  65.7860  35.7876  -1.2603
 E0O  C07  C   CH3    0  -0.664  66.3584  37.9021  -2.4586
 E0O  C09  C   CR6    0   0.356  64.3678  37.4709   0.5238
 E0O  C11  C   CR16   0  -0.335  65.0878  37.3102   1.7059
 E0O  C14  C   CR6    0  -0.053  63.1300  36.5045   2.8174
 E0O  C08  C   C      0   0.415  64.0298  37.0499  -2.6364
 E0O  C12  C   CR16   0  -0.202  62.3952  36.6611   1.6530
 E0O  O02  O   O2     0  -0.507  65.0098  37.9884  -0.5478
 E0O  O03  O   OC    -1  -0.589  64.0248  36.0770  -3.4140
 E0O  O04  O   O      0  -0.597  63.1969  37.9725  -2.5816
 E0O  CL1  CL  CL     0  -0.141  62.3567  35.8940   4.2474
 E0O  H01  H   HCR6   0   0.274  62.4340  37.2844  -0.3929
 E0O  H31  H   HCR6   0   0.275  65.0477  36.7151   3.7648
 E0O  H62  H   HCH3   0   0.229  65.0213  35.1877  -0.7644
 E0O  H63  H   HCH3   0   0.239  66.1287  35.2253  -2.1257
 E0O  H61  H   HCH3   0   0.221  66.6307  35.8935  -0.5762
 E0O  H73  H   HCH3   0   0.227  67.2667  37.9859  -1.8586
 E0O  H71  H   HCH3   0   0.226  66.6094  37.3708  -3.3762
 E0O  H72  H   HCH3   0   0.231  66.0297  38.9063  -2.7302
 E0O  H11  H   HCR6   0   0.264  66.1399  37.5653   1.7282
 E0O  H21  H   HCR6   0   0.274  61.3420  36.4141   1.6315

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  deloc     1.244  0.020  1.244
 E0O  C07  C05  single    1.526  0.020  1.526
 E0O  C08  O03  deloc     1.245  0.020  1.245
 E0O  C08  C05  single    1.558  0.020  1.558
 E0O  C05  C06  single    1.523  0.020  1.523
 E0O  C05  O02  single    1.445  0.020  1.445
 E0O  O02  C09  single    1.352  0.020  1.352
 E0O  C10  C09  aromatic  1.394  0.020  1.394
 E0O  C10  C12  aromatic  1.387  0.020  1.387
 E0O  C09  C11  aromatic  1.393  0.020  1.393
 E0O  C12  C14  aromatic  1.386  0.020  1.386
 E0O  C11  C13  aromatic  1.386  0.020  1.386
 E0O  C14  C13  aromatic  1.386  0.020  1.386
 E0O  C14  CL1  single    1.737  0.020  1.737
 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

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  119.66  3.000
 E0O  H01  C10  C09  119.96  3.000
 E0O  C12  C10  C09  120.37  3.000
 E0O  H31  C13  C14  120.67  3.000
 E0O  H31  C13  C11  120.08  3.000
 E0O  C14  C13  C11  119.25  3.000
 E0O  O02  C05  C08  112.00  3.000
 E0O  O02  C05  C07  103.90  3.000
 E0O  C08  C05  C07  107.43  3.000
 E0O  O02  C05  C06  110.54  3.000
 E0O  C08  C05  C06  112.60  3.000
 E0O  C07  C05  C06  109.95  3.000
 E0O  H61  C06  H63  107.75  3.000
 E0O  H61  C06  H62  108.11  3.000
 E0O  H63  C06  H62  107.35  3.000
 E0O  H61  C06  C05  110.82  3.000
 E0O  H63  C06  C05  109.98  3.000
 E0O  H62  C06  C05  112.64  3.000
 E0O  H72  C07  H71  107.97  3.000
 E0O  H72  C07  H73  108.47  3.000
 E0O  H71  C07  H73  107.98  3.000
 E0O  H72  C07  C05  111.20  3.000
 E0O  H71  C07  C05  110.17  3.000
 E0O  H73  C07  C05  110.95  3.000
 E0O  O02  C09  C11  118.11  3.000
 E0O  C11  C09  C10  118.97  3.000
 E0O  O02  C09  C10  122.87  3.000
 E0O  H11  C11  C09  119.49  3.000
 E0O  H11  C11  C13  119.56  3.000
 E0O  C09  C11  C13  120.95  3.000
 E0O  CL1  C14  C12  119.70  3.000
 E0O  CL1  C14  C13  119.60  3.000
 E0O  C12  C14  C13  120.70  3.000
 E0O  O04  C08  O03  127.17  3.000
 E0O  O03  C08  C05  115.50  3.000
 E0O  O04  C08  C05  117.21  3.000
 E0O  H21  C12  C14  120.47  3.000
 E0O  H21  C12  C10  119.77  3.000
 E0O  C14  C12  C10  119.76  3.000
 E0O  C09  O02  C05  119.61  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
 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  Var_01    C11  C09  O02  C05   111.63  30.0  2
 E0O  Var_02    C08  C05  O02  C09    82.14  30.0  2
 E0O  Var_03    O04  C08  C05  C06   148.91  30.0  3
 E0O  Var_04    H73  C07  C05  C06   -55.81  30.0  3
 E0O  Var_05    H62  C06  C05  C07  -176.47  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

