# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:06:39 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 3-ethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cccc(c1)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
 OW7  OW7  '3-ethoxybenzoic acid     '  ligand  21  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OW7
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
 OW7  C10  C  C      0   0.399   2.6630  -0.6743  -0.0183
 OW7  C01  C  CH3    0  -0.683  -4.5286  -1.0143  -0.0091
 OW7  C02  C  CH2    0  -0.185  -3.4508   0.0434  -0.0117
 OW7  C04  C  CR6    0   0.406  -1.0684   0.1423  -0.0220
 OW7  C05  C  CR16   0  -0.393  -1.0568   1.5349  -0.0180
 OW7  C06  C  CR16   0  -0.232   0.1646   2.2020  -0.0157
 OW7  C07  C  CR16   0  -0.317   1.3614   1.5072  -0.0165
 OW7  C08  C  CR6    0  -0.086   1.3552   0.1116  -0.0207
 OW7  C09  C  CR16   0  -0.400   0.1397  -0.5565  -0.0248
 OW7  O11  O  OC    -1  -0.594   3.7135  -0.0048  -0.0049
 OW7  O12  O  O      0  -0.592   2.5707  -1.9166  -0.0290
 OW7  H1   H  HCH3   0   0.236  -5.5067  -0.5343  -0.0002
 OW7  H2   H  HCH3   0   0.234  -4.4725  -1.6427  -0.8980
 OW7  H3   H  HCH3   0   0.234  -4.4601  -1.6507   0.8732
 OW7  H4   H  HCH2   0   0.220  -3.5516   0.6893  -0.8907
 OW7  H5   H  HCH2   0   0.220  -3.5399   0.6816   0.8742
 OW7  H6   H  HCR6   0   0.274  -1.9712   2.1126  -0.0166
 OW7  H7   H  HCR6   0   0.250   0.1678   3.2849  -0.0136
 OW7  H8   H  HCR6   0   0.238   2.3013   2.0417  -0.0121
 OW7  H9   H  HCR6   0   0.246   0.1226  -1.6393  -0.0283
 OW7  O03  O  O2     0  -0.477  -2.1902  -0.6088  -0.0230

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
 OW7  O12  C10  deloc     1.246  0.020  1.246
 OW7  O11  C10  deloc     1.246  0.020  1.246
 OW7  C10  C08  single    1.526  0.020  1.526
 OW7  C09  C08  aromatic  1.387  0.020  1.387
 OW7  C09  C04  aromatic  1.396  0.020  1.396
 OW7  C08  C07  aromatic  1.396  0.020  1.396
 OW7  C02  O03  single    1.419  0.020  1.419
 OW7  C02  C01  single    1.510  0.020  1.510
 OW7  O03  C04  single    1.350  0.020  1.350
 OW7  C04  C05  aromatic  1.393  0.020  1.393
 OW7  C07  C06  aromatic  1.384  0.020  1.384
 OW7  C05  C06  aromatic  1.392  0.020  1.392
 OW7  C01  H1   single    0.970  0.020  1.090
 OW7  C01  H2   single    0.970  0.020  1.090
 OW7  C01  H3   single    0.970  0.020  1.090
 OW7  C02  H4   single    0.970  0.020  1.090
 OW7  C02  H5   single    0.970  0.020  1.090
 OW7  C05  H6   single    0.930  0.020  1.080
 OW7  C06  H7   single    0.930  0.020  1.080
 OW7  C07  H8   single    0.930  0.020  1.080
 OW7  C09  H9   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
 OW7  O12  C10  O11  126.77  3.000
 OW7  O11  C10  C08  116.48  3.000
 OW7  O12  C10  C08  116.75  3.000
 OW7  H3   C01  H2   108.68  3.000
 OW7  H3   C01  H1   107.88  3.000
 OW7  H2   C01  H1   107.86  3.000
 OW7  H3   C01  C02  111.44  3.000
 OW7  H2   C01  C02  111.45  3.000
 OW7  H1   C01  C02  109.40  3.000
 OW7  H5   C02  H4   107.33  3.000
 OW7  H5   C02  O03  110.26  3.000
 OW7  H4   C02  O03  110.26  3.000
 OW7  H5   C02  C01  110.40  3.000
 OW7  H4   C02  C01  110.41  3.000
 OW7  O03  C02  C01  108.18  3.000
 OW7  O03  C04  C09  116.15  3.000
 OW7  O03  C04  C05  124.28  3.000
 OW7  C09  C04  C05  119.57  3.000
 OW7  H6   C05  C06  119.07  3.000
 OW7  H6   C05  C04  121.81  3.000
 OW7  C06  C05  C04  119.12  3.000
 OW7  H7   C06  C07  119.97  3.000
 OW7  H7   C06  C05  118.81  3.000
 OW7  C07  C06  C05  121.22  3.000
 OW7  H8   C07  C08  119.89  3.000
 OW7  H8   C07  C06  120.23  3.000
 OW7  C08  C07  C06  119.88  3.000
 OW7  C09  C08  C07  119.05  3.000
 OW7  C07  C08  C10  120.75  3.000
 OW7  C09  C08  C10  120.20  3.000
 OW7  H9   C09  C08  119.70  3.000
 OW7  H9   C09  C04  119.15  3.000
 OW7  C08  C09  C04  121.16  3.000
 OW7  C04  O03  C02  118.84  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
 OW7  CONST_01  C07  C08  C09  C04     0.00   0.0  0
 OW7  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 OW7  CONST_03  C08  C09  C04  C05     0.00   0.0  0
 OW7  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 OW7  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 OW7  CONST_06  C09  C04  C05  C06     0.00   0.0  0
 OW7  CONST_07  C04  C09  C08  C10   180.00   0.0  0
 OW7  CONST_08  C06  C07  C08  C10   180.00   0.0  0
 OW7  CONST_09  O03  C04  C05  C06   180.00   0.0  0
 OW7  CONST_10  O03  C04  C09  C08   180.00   0.0  0
 OW7  CONST_11  H7   C06  C05  C04   180.00   0.0  0
 OW7  CONST_12  H9   C09  C04  C05   180.00   0.0  0
 OW7  CONST_13  H8   C07  C06  C05   180.00   0.0  0
 OW7  CONST_14  H6   C05  C06  C07   180.00   0.0  0
 OW7  Var_01    C09  C04  O03  C02   179.60  30.0  2
 OW7  Var_02    O12  C10  C08  C07  -179.66  30.0  2
 OW7  Var_03    H4   C02  O03  C04    59.43  30.0  1
 OW7  Var_04    H1   C01  C02  O03   179.99  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
 OW7  plan-1  C10  0.020
 OW7  plan-1  C04  0.020
 OW7  plan-1  C05  0.020
 OW7  plan-1  C06  0.020
 OW7  plan-1  C07  0.020
 OW7  plan-1  C08  0.020
 OW7  plan-1  C09  0.020
 OW7  plan-1  H6   0.020
 OW7  plan-1  H7   0.020
 OW7  plan-1  H8   0.020
 OW7  plan-1  H9   0.020
 OW7  plan-1  O03  0.020
 OW7  plan-2  C10  0.020
 OW7  plan-2  C08  0.020
 OW7  plan-2  O11  0.020
 OW7  plan-2  O12  0.020

