# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:43:55 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-methoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C(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
 71F  71F  '2-methoxybenzoic acid    '  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_71F
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
 71F  C1   C  CH3   0  -0.444   1.8695   2.4714   0.0034
 71F  O1   O  O2    0  -0.444   0.6780   1.7063   0.0044
 71F  C2   C  CR6   0   0.404   0.7562   0.3742   0.0063
 71F  C3   C  CR6   0  -0.194  -0.4460  -0.3671   0.0145
 71F  C4   C  CR16  0  -0.248  -0.3721  -1.7630   0.0161
 71F  C5   C  CR16  0  -0.269   0.8395  -2.4284   0.0103
 71F  C6   C  CR16  0  -0.228   2.0132  -1.6892   0.0027
 71F  C7   C  CR16  0  -0.389   1.9768  -0.3054   0.0007
 71F  C8   C  C     0   0.539  -1.7690   0.3011   0.0216
 71F  O9   O  O     0  -0.434  -1.9620   1.4928   0.0154
 71F  O11  O  OH1   0  -0.602  -2.7743  -0.5738   0.0360
 71F  H1   H  HCH3  0   0.234   2.4795   2.2801   0.8893
 71F  H2   H  HCH3  0   0.234   2.4731   2.2880  -0.8886
 71F  H3   H  HCH3  0   0.264   1.5586   3.5127   0.0093
 71F  H4   H  HCR6  0   0.272  -1.2813  -2.3465   0.0222
 71F  H5   H  HCR6  0   0.262   0.8664  -3.5090   0.0118
 71F  H6   H  HCR6  0   0.271   2.9730  -2.1893  -0.0017
 71F  H7   H  HCR6  0   0.289   2.9098   0.2402  -0.0053
 71F  H8   H  HOH1  0   0.484  -3.6148  -0.0930   0.0403

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
 71F  C1   O1   single    1.416  0.020  1.416
 71F  O1   C2   single    1.334  0.020  1.334
 71F  C7   C2   aromatic  1.397  0.020  1.397
 71F  C7   C6   aromatic  1.384  0.020  1.384
 71F  C2   C3   aromatic  1.412  0.020  1.412
 71F  C6   C5   aromatic  1.387  0.020  1.387
 71F  C3   C8   single    1.482  0.020  1.482
 71F  C3   C4   aromatic  1.398  0.020  1.398
 71F  O9   C8   double    1.207  0.020  1.207
 71F  C8   O11  single    1.333  0.020  1.333
 71F  C5   C4   aromatic  1.382  0.020  1.382
 71F  C1   H1   single    0.970  0.020  1.090
 71F  C1   H2   single    0.970  0.020  1.090
 71F  C1   H3   single    0.970  0.020  1.090
 71F  C4   H4   single    0.930  0.020  1.080
 71F  C5   H5   single    0.930  0.020  1.080
 71F  C6   H6   single    0.930  0.020  1.080
 71F  C7   H7   single    0.930  0.020  1.080
 71F  O11  H8   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
 71F  H3   C1   H2  108.86  3.000
 71F  H3   C1   H1  108.85  3.000
 71F  H2   C1   H1  108.92  3.000
 71F  H3   C1   O1  106.08  3.000
 71F  H2   C1   O1  112.01  3.000
 71F  H1   C1   O1  112.00  3.000
 71F  C2   O1   C1  119.35  3.000
 71F  C7   C2   C3  119.24  3.000
 71F  C3   C2   O1  118.30  3.000
 71F  C7   C2   O1  122.47  3.000
 71F  C8   C3   C4  119.82  3.000
 71F  C4   C3   C2  118.63  3.000
 71F  C8   C3   C2  121.55  3.000
 71F  H4   C4   C5  118.54  3.000
 71F  H4   C4   C3  119.66  3.000
 71F  C5   C4   C3  121.80  3.000
 71F  H5   C5   C6  120.77  3.000
 71F  H5   C5   C4  120.20  3.000
 71F  C6   C5   C4  119.02  3.000
 71F  H6   C6   C7  119.03  3.000
 71F  H6   C6   C5  120.27  3.000
 71F  C7   C6   C5  120.70  3.000
 71F  H7   C7   C6  118.81  3.000
 71F  H7   C7   C2  120.58  3.000
 71F  C6   C7   C2  120.61  3.000
 71F  O11  C8   O9  121.83  3.000
 71F  O11  C8   C3  112.18  3.000
 71F  O9   C8   C3  125.99  3.000
 71F  H8   O11  C8  109.20  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
 71F  CONST_01  C5  C6   C7  C2    0.00   0.0  0
 71F  CONST_02  C5  C4   C3  C2    0.00   0.0  0
 71F  CONST_03  C6  C7   C2  C3    0.00   0.0  0
 71F  CONST_04  C6  C5   C4  C3    0.00   0.0  0
 71F  CONST_05  C7  C2   C3  C4    0.00   0.0  0
 71F  CONST_06  C7  C6   C5  C4    0.00   0.0  0
 71F  CONST_07  C6  C7   C2  O1  180.00   0.0  0
 71F  CONST_08  C4  C3   C2  O1  180.00   0.0  0
 71F  CONST_09  C8  C3   C4  C5  180.00   0.0  0
 71F  CONST_10  C8  C3   C2  C7  180.00   0.0  0
 71F  CONST_11  H6  C6   C7  C2  180.00   0.0  0
 71F  CONST_12  H4  C4   C3  C2  180.00   0.0  0
 71F  CONST_13  H7  C7   C2  C3  180.00   0.0  0
 71F  CONST_14  H5  C5   C4  C3  180.00   0.0  0
 71F  CONST_15  H8  O11  C8  C3  180.00   0.0  0
 71F  Var_01    C7  C2   O1  C1   -0.32  30.0  2
 71F  Var_02    O9  C8   C3  C2    0.34  30.0  2
 71F  Var_03    H1  C1   O1  C2  -60.97  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
 71F  plan-1  O1   0.020
 71F  plan-1  C2   0.020
 71F  plan-1  C3   0.020
 71F  plan-1  C4   0.020
 71F  plan-1  C5   0.020
 71F  plan-1  C6   0.020
 71F  plan-1  C7   0.020
 71F  plan-1  C8   0.020
 71F  plan-1  H4   0.020
 71F  plan-1  H5   0.020
 71F  plan-1  H6   0.020
 71F  plan-1  H7   0.020
 71F  plan-2  C3   0.020
 71F  plan-2  C8   0.020
 71F  plan-2  O9   0.020
 71F  plan-2  O11  0.020
 71F  plan-2  H8   0.020

