# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:52:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-ethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(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
 81J  81J  '4-ethoxybenzoic acid     '  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_81J
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
 81J  C10   C  C     0   0.526  -3.0220  -0.0229   0.0105
 81J  C01   C  CH3   0  -0.681   4.8606  -0.1825  -0.0185
 81J  C02   C  CH2   0  -0.194   3.4407  -0.6946  -0.0169
 81J  C04   C  CR6   0   0.405   1.2443   0.2361  -0.0117
 81J  C05   C  CR16  0  -0.336   0.4498   1.3888  -0.0071
 81J  C06   C  CR16  0  -0.239  -0.9230   1.2840  -0.0000
 81J  C07   C  CR6   0  -0.110  -1.5477   0.0333   0.0027
 81J  C08   C  CR16  0  -0.242  -0.7515  -1.1089  -0.0018
 81J  C09   C  CR16  0  -0.373   0.6310  -1.0177  -0.0092
 81J  O11   O  O     0  -0.448  -3.7363   0.9535   0.0187
 81J  O12   O  OH1   0  -0.598  -3.4997  -1.2623   0.0074
 81J  H012  H  HCH3  0   0.236   5.0683   0.4161  -0.9054
 81J  H011  H  HCH3  0   0.236   5.0687   0.4196   0.8658
 81J  H013  H  HCH3  0   0.240   5.5466  -1.0287  -0.0171
 81J  H022  H  HCH2  0   0.231   3.2554  -1.3160  -0.8990
 81J  H021  H  HCH2  0   0.231   3.2566  -1.3128   0.8675
 81J  H051  H  HCR6  0   0.269   0.9242   2.3619  -0.0097
 81J  H061  H  HCR6  0   0.266  -1.5209   2.1857   0.0032
 81J  H081  H  HCR6  0   0.270  -1.1974  -2.0942   0.0004
 81J  H091  H  HCR6  0   0.287   1.2131  -1.9285  -0.0126
 81J  H1    H  HOH1  0   0.485  -4.4678  -1.2384   0.0123
 81J  O03   O  O2    0  -0.462   2.5664   0.4303  -0.0186

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
 81J  O11  C10   double    1.210  0.020  1.210
 81J  C10  O12   single    1.328  0.020  1.328
 81J  C10  C07   single    1.475  0.020  1.475
 81J  C08  C07   aromatic  1.392  0.020  1.392
 81J  C08  C09   aromatic  1.386  0.020  1.386
 81J  C07  C06   aromatic  1.398  0.020  1.398
 81J  C09  C04   aromatic  1.396  0.020  1.396
 81J  C06  C05   aromatic  1.377  0.020  1.377
 81J  C04  C05   aromatic  1.400  0.020  1.400
 81J  C04  O03   single    1.336  0.020  1.336
 81J  C02  O03   single    1.425  0.020  1.425
 81J  C02  C01   single    1.509  0.020  1.509
 81J  C01  H012  single    0.970  0.020  1.090
 81J  C01  H011  single    0.970  0.020  1.090
 81J  C01  H013  single    0.970  0.020  1.090
 81J  C02  H022  single    0.970  0.020  1.090
 81J  C02  H021  single    0.970  0.020  1.090
 81J  C05  H051  single    0.930  0.020  1.080
 81J  C06  H061  single    0.930  0.020  1.080
 81J  C08  H081  single    0.930  0.020  1.080
 81J  C09  H091  single    0.930  0.020  1.080
 81J  O12  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
 81J  O12   C10  O11   122.73  3.000
 81J  O12   C10  C07   113.26  3.000
 81J  O11   C10  C07   124.01  3.000
 81J  H013  C01  H011  107.93  3.000
 81J  H013  C01  H012  107.92  3.000
 81J  H011  C01  H012  108.68  3.000
 81J  H013  C01  C02   109.20  3.000
 81J  H011  C01  C02   111.48  3.000
 81J  H012  C01  C02   111.50  3.000
 81J  H021  C02  H022  107.58  3.000
 81J  H021  C02  O03   110.10  3.000
 81J  H022  C02  O03   110.08  3.000
 81J  H021  C02  C01   110.53  3.000
 81J  H022  C02  C01   110.54  3.000
 81J  O03   C02  C01   108.02  3.000
 81J  C09   C04  C05   119.36  3.000
 81J  C05   C04  O03   116.22  3.000
 81J  C09   C04  O03   124.42  3.000
 81J  H051  C05  C06   120.36  3.000
 81J  H051  C05  C04   119.43  3.000
 81J  C06   C05  C04   120.21  3.000
 81J  H061  C06  C07   119.91  3.000
 81J  H061  C06  C05   119.18  3.000
 81J  C07   C06  C05   120.91  3.000
 81J  C08   C07  C06   118.57  3.000
 81J  C06   C07  C10   118.73  3.000
 81J  C08   C07  C10   122.70  3.000
 81J  H081  C08  C09   118.12  3.000
 81J  H081  C08  C07   120.77  3.000
 81J  C09   C08  C07   121.11  3.000
 81J  H091  C09  C08   118.81  3.000
 81J  H091  C09  C04   121.35  3.000
 81J  C08   C09  C04   119.84  3.000
 81J  H1    O12  C10   109.66  3.000
 81J  C04   O03  C02   119.50  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
 81J  CONST_01  C07   C08  C09  C04    0.00   0.0  0
 81J  CONST_02  C07   C06  C05  C04    0.00   0.0  0
 81J  CONST_03  C08   C07  C06  C05    0.00   0.0  0
 81J  CONST_04  C08   C09  C04  C05    0.00   0.0  0
 81J  CONST_05  C09   C08  C07  C06    0.00   0.0  0
 81J  CONST_06  C09   C04  C05  C06    0.00   0.0  0
 81J  CONST_07  C09   C08  C07  C10  180.00   0.0  0
 81J  CONST_08  C05   C06  C07  C10  180.00   0.0  0
 81J  CONST_09  C08   C09  C04  O03  180.00   0.0  0
 81J  CONST_10  C06   C05  C04  O03  180.00   0.0  0
 81J  CONST_11  H081  C08  C09  C04  180.00   0.0  0
 81J  CONST_12  H061  C06  C05  C04  180.00   0.0  0
 81J  CONST_13  H091  C09  C04  C05  180.00   0.0  0
 81J  CONST_14  H051  C05  C06  C07  180.00   0.0  0
 81J  CONST_15  H1    O12  C10  C07  180.00   0.0  0
 81J  Var_01    C09   C04  O03  C02   -0.32  30.0  2
 81J  Var_02    O11   C10  C07  C06   -0.23  30.0  2
 81J  Var_03    H022  C02  O03  C04   59.51  30.0  1
 81J  Var_04    H012  C01  C02  O03  -60.84  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
 81J  plan-1  C10   0.020
 81J  plan-1  C04   0.020
 81J  plan-1  C05   0.020
 81J  plan-1  C06   0.020
 81J  plan-1  C07   0.020
 81J  plan-1  C08   0.020
 81J  plan-1  C09   0.020
 81J  plan-1  H051  0.020
 81J  plan-1  H061  0.020
 81J  plan-1  H081  0.020
 81J  plan-1  H091  0.020
 81J  plan-1  O03   0.020
 81J  plan-2  C10   0.020
 81J  plan-2  C07   0.020
 81J  plan-2  O11   0.020
 81J  plan-2  O12   0.020
 81J  plan-2  H1    0.020

