# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:15:30 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(2-methoxyphenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2cccc(c2)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
 EAJ  EAJ  '3-(2-methoxyphenyl)benzoic acid'  ligand  28  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EAJ
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
 EAJ  C    C  C      0   0.396  -3.6210  -0.6531  -0.5612
 EAJ  O    O  OC    -1  -0.594  -4.7361  -0.1222  -0.3971
 EAJ  C1   C  CR6    0  -0.081  -2.4213   0.0901   0.0149
 EAJ  C10  C  CH3    0  -0.437   3.2604   2.2766  -1.2308
 EAJ  C11  C  CR16   0  -0.299  -0.2092   1.4462   1.0558
 EAJ  C12  C  CR16   0  -0.233  -1.4830   1.9783   1.1874
 EAJ  C13  C  CR16   0  -0.305  -2.5826   1.3074   0.6693
 EAJ  C2   C  CR16   0  -0.350  -1.1378  -0.4346  -0.1073
 EAJ  C3   C  CR6    0   0.111  -0.0222   0.2260   0.4044
 EAJ  C4   C  CR6    0  -0.045   1.3149  -0.4006   0.2950
 EAJ  C5   C  CR16   0  -0.285   1.4946  -1.7158   0.7107
 EAJ  C6   C  CR16   0  -0.272   2.7273  -2.3501   0.6235
 EAJ  C7   C  CR16   0  -0.250   3.8063  -1.6543   0.1057
 EAJ  C8   C  CR16   0  -0.383   3.6570  -0.3426  -0.3281
 EAJ  C9   C  CR6    0   0.351   2.4182   0.2881  -0.2401
 EAJ  O1   O  O2     0  -0.463   2.1923   1.5459  -0.6631
 EAJ  O2   O  O      0  -0.593  -3.3846  -1.7266  -1.1481
 EAJ  H5   H  HCH3   0   0.228   3.6485   1.7974  -2.1334
 EAJ  H6   H  HCH3   0   0.259   2.8587   3.2512  -1.4965
 EAJ  H7   H  HCH3   0   0.228   4.0827   2.4162  -0.5246
 EAJ  H8   H  HCR6   0   0.245   0.6363   1.9724   1.4794
 EAJ  H9   H  HCR6   0   0.248  -1.6184   2.9206   1.7033
 EAJ  H10  H  HCR6   0   0.243  -3.5731   1.7288   0.7766
 EAJ  H    H  HCR6   0   0.239  -1.0051  -1.3775  -0.6232
 EAJ  H1   H  HCR6   0   0.253   0.6475  -2.2477   1.1267
 EAJ  H2   H  HCR6   0   0.252   2.8408  -3.3711   0.9624
 EAJ  H3   H  HCR6   0   0.258   4.7780  -2.1256   0.0324
 EAJ  H4   H  HCR6   0   0.278   4.5152   0.1713  -0.7388

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
 EAJ  C10  O1   single    1.413  0.020  1.413
 EAJ  C7   C8   aromatic  1.390  0.020  1.390
 EAJ  C7   C6   aromatic  1.384  0.020  1.384
 EAJ  C8   C9   aromatic  1.393  0.020  1.393
 EAJ  C6   C5   aromatic  1.389  0.020  1.389
 EAJ  C9   O1   single    1.346  0.020  1.346
 EAJ  C9   C4   aromatic  1.406  0.020  1.406
 EAJ  O2   C    deloc     1.246  0.020  1.246
 EAJ  C5   C4   aromatic  1.391  0.020  1.391
 EAJ  C4   C3   single    1.481  0.020  1.481
 EAJ  C2   C3   aromatic  1.394  0.020  1.394
 EAJ  C2   C1   aromatic  1.392  0.020  1.392
 EAJ  C    O    deloc     1.246  0.020  1.246
 EAJ  C    C1   single    1.524  0.020  1.524
 EAJ  C3   C11  aromatic  1.396  0.020  1.396
 EAJ  C1   C13  aromatic  1.391  0.020  1.391
 EAJ  C11  C12  aromatic  1.387  0.020  1.387
 EAJ  C13  C12  aromatic  1.388  0.020  1.388
 EAJ  C10  H5   single    0.970  0.020  1.090
 EAJ  C10  H6   single    0.970  0.020  1.090
 EAJ  C10  H7   single    0.970  0.020  1.090
 EAJ  C11  H8   single    0.930  0.020  1.080
 EAJ  C12  H9   single    0.930  0.020  1.080
 EAJ  C13  H10  single    0.930  0.020  1.080
 EAJ  C2   H    single    0.930  0.020  1.080
 EAJ  C5   H1   single    0.930  0.020  1.080
 EAJ  C6   H2   single    0.930  0.020  1.080
 EAJ  C7   H3   single    0.930  0.020  1.080
 EAJ  C8   H4   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
 EAJ  O2   C    C1   116.66  3.000
 EAJ  C1   C    O    116.55  3.000
 EAJ  O2   C    O    126.79  3.000
 EAJ  C2   C1   C13  118.55  3.000
 EAJ  C13  C1   C    120.87  3.000
 EAJ  C2   C1   C    120.58  3.000
 EAJ  H7   C10  H6   108.75  3.000
 EAJ  H7   C10  H5   108.81  3.000
 EAJ  H6   C10  H5   108.81  3.000
 EAJ  H7   C10  O1   112.03  3.000
 EAJ  H6   C10  O1   106.41  3.000
 EAJ  H5   C10  O1   111.93  3.000
 EAJ  H8   C11  C3   120.20  3.000
 EAJ  H8   C11  C12  119.60  3.000
 EAJ  C3   C11  C12  120.18  3.000
 EAJ  H9   C12  C13  119.95  3.000
 EAJ  H9   C12  C11  119.60  3.000
 EAJ  C13  C12  C11  120.44  3.000
 EAJ  H10  C13  C12  120.00  3.000
 EAJ  H10  C13  C1   119.57  3.000
 EAJ  C12  C13  C1   120.43  3.000
 EAJ  H    C2   C3   119.31  3.000
 EAJ  H    C2   C1   118.88  3.000
 EAJ  C3   C2   C1   121.81  3.000
 EAJ  C4   C3   C2   119.68  3.000
 EAJ  C2   C3   C11  118.58  3.000
 EAJ  C4   C3   C11  121.70  3.000
 EAJ  C9   C4   C5   118.39  3.000
 EAJ  C5   C4   C3   119.65  3.000
 EAJ  C9   C4   C3   121.96  3.000
 EAJ  H1   C5   C6   119.59  3.000
 EAJ  H1   C5   C4   118.55  3.000
 EAJ  C6   C5   C4   121.85  3.000
 EAJ  H2   C6   C7   120.65  3.000
 EAJ  H2   C6   C5   120.30  3.000
 EAJ  C7   C6   C5   119.05  3.000
 EAJ  H3   C7   C8   119.10  3.000
 EAJ  H3   C7   C6   120.41  3.000
 EAJ  C8   C7   C6   120.49  3.000
 EAJ  H4   C8   C9   120.98  3.000
 EAJ  H4   C8   C7   118.81  3.000
 EAJ  C9   C8   C7   120.21  3.000
 EAJ  O1   C9   C8   123.54  3.000
 EAJ  O1   C9   C4   116.46  3.000
 EAJ  C8   C9   C4   120.00  3.000
 EAJ  C9   O1   C10  118.85  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
 EAJ  CONST_01  C4   C3   C2   C1   180.00   0.0  0
 EAJ  CONST_02  C11  C3   C2   C1     0.00   0.0  0
 EAJ  CONST_03  C11  C12  C13  C1     0.00   0.0  0
 EAJ  CONST_06  C4   C3   C11  C12  180.00   0.0  0
 EAJ  CONST_07  C2   C3   C11  C12    0.00   0.0  0
 EAJ  CONST_08  C2   C1   C13  C12    0.00   0.0  0
 EAJ  CONST_09  C3   C2   C1   C13    0.00   0.0  0
 EAJ  CONST_10  C3   C11  C12  C13    0.00   0.0  0
 EAJ  CONST_13  C8   C9   C4   C3   180.00   0.0  0
 EAJ  CONST_14  C6   C5   C4   C3   180.00   0.0  0
 EAJ  CONST_15  C7   C8   C9   C4     0.00   0.0  0
 EAJ  CONST_16  C7   C6   C5   C4     0.00   0.0  0
 EAJ  CONST_17  C8   C7   C6   C5     0.00   0.0  0
 EAJ  CONST_18  C8   C9   C4   C5     0.00   0.0  0
 EAJ  CONST_19  C9   C8   C7   C6     0.00   0.0  0
 EAJ  CONST_20  C9   C4   C5   C6     0.00   0.0  0
 EAJ  CONST_21  C3   C2   C1   C    180.00   0.0  0
 EAJ  CONST_22  C12  C13  C1   C    180.00   0.0  0
 EAJ  CONST_23  O1   C9   C4   C3     0.00   0.0  0
 EAJ  CONST_24  O1   C9   C4   C5   180.00   0.0  0
 EAJ  CONST_25  O1   C9   C8   C7   180.00   0.0  0
 EAJ  CONST_26  H9   C12  C13  C1   180.00   0.0  0
 EAJ  CONST_27  H    C2   C3   C11  180.00   0.0  0
 EAJ  CONST_28  H10  C13  C12  C11  180.00   0.0  0
 EAJ  CONST_29  H8   C11  C12  C13  180.00   0.0  0
 EAJ  CONST_30  H1   C5   C4   C3     0.00   0.0  0
 EAJ  CONST_31  H4   C8   C9   C4   180.00   0.0  0
 EAJ  CONST_32  H2   C6   C5   C4   180.00   0.0  0
 EAJ  CONST_33  H3   C7   C6   C5   180.00   0.0  0
 EAJ  Var_01    C2   C1   C    O    179.28  30.0  2
 EAJ  Var_02    C8   C9   O1   C10    0.10  30.0  1
 EAJ  Var_03    H5   C10  O1   C9    61.32  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
 EAJ  plan-1  C    0.020
 EAJ  plan-1  C1   0.020
 EAJ  plan-1  C11  0.020
 EAJ  plan-1  C12  0.020
 EAJ  plan-1  C13  0.020
 EAJ  plan-1  C2   0.020
 EAJ  plan-1  C3   0.020
 EAJ  plan-1  C4   0.020
 EAJ  plan-1  H8   0.020
 EAJ  plan-1  H9   0.020
 EAJ  plan-1  H10  0.020
 EAJ  plan-1  H    0.020
 EAJ  plan-2  C3   0.020
 EAJ  plan-2  C4   0.020
 EAJ  plan-2  C5   0.020
 EAJ  plan-2  C6   0.020
 EAJ  plan-2  C7   0.020
 EAJ  plan-2  C8   0.020
 EAJ  plan-2  C9   0.020
 EAJ  plan-2  O1   0.020
 EAJ  plan-2  H1   0.020
 EAJ  plan-2  H2   0.020
 EAJ  plan-2  H3   0.020
 EAJ  plan-2  H4   0.020
 EAJ  plan-3  C    0.020
 EAJ  plan-3  O    0.020
 EAJ  plan-3  C1   0.020
 EAJ  plan-3  O2   0.020

