# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 04:26:25 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  18  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 GRAND
;

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  -0.438   1.8161   2.4356   0.1044
 71F  O1   O  O2     0  -0.456   0.6398   1.6637  -0.0022
 71F  C2   C  CR6    0   0.353   0.7469   0.3207  -0.0485
 71F  C3   C  CR6    0  -0.157  -0.4471  -0.4216  -0.0457
 71F  C4   C  CR16   0  -0.278  -0.3542  -1.8086  -0.0336
 71F  C5   C  CR16   0  -0.276   0.8669  -2.4703  -0.0670
 71F  C6   C  CR16   0  -0.253   2.0333  -1.7247  -0.0783
 71F  C7   C  CR16   0  -0.390   1.9780  -0.3367  -0.0574
 71F  C8   C  C      0   0.377  -1.8324   0.2136  -0.0771
 71F  O9   O  O      0  -0.595  -1.9866   1.2075  -0.8082
 71F  O11  O  OC    -1  -0.603  -2.7045  -0.3524   0.6106
 71F  H1   H  HCH3   0   0.223   2.3872   2.1957   1.0058
 71F  H2   H  HCH3   0   0.223   2.4713   2.3171  -0.7633
 71F  H3   H  HCH3   0   0.256   1.4988   3.4743   0.1592
 71F  H4   H  HCR6   0   0.244  -1.2691  -2.3868  -0.0068
 71F  H5   H  HCR6   0   0.244   0.9032  -3.5517  -0.0758
 71F  H6   H  HCR6   0   0.253   2.9988  -2.2145  -0.0957
 71F  H7   H  HCR6   0   0.271   2.9054   0.2203  -0.0494

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    1.411  0.020  1.411
 71F  O1  C2   single    1.348  0.020  1.348
 71F  C7  C2   aromatic  1.396  0.020  1.396
 71F  C7  C6   aromatic  1.389  0.020  1.389
 71F  C2  C3   aromatic  1.406  0.020  1.406
 71F  C6  C5   aromatic  1.384  0.020  1.384
 71F  C3  C8   single    1.524  0.020  1.524
 71F  C3  C4   aromatic  1.390  0.020  1.390
 71F  O9  C8   deloc     1.243  0.020  1.243
 71F  C8  O11  deloc     1.247  0.020  1.247
 71F  C5  C4   aromatic  1.389  0.020  1.389
 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

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  108.56  3.000
 71F  H3   C1  H1  108.68  3.000
 71F  H2   C1  H1  108.50  3.000
 71F  H3   C1  O1  106.44  3.000
 71F  H2   C1  O1  112.35  3.000
 71F  H1   C1  O1  112.18  3.000
 71F  C2   O1  C1  118.77  3.000
 71F  C7   C2  C3  120.03  3.000
 71F  C3   C2  O1  117.28  3.000
 71F  C7   C2  O1  122.65  3.000
 71F  C8   C3  C4  118.47  3.000
 71F  C4   C3  C2  118.03  3.000
 71F  C8   C3  C2  123.49  3.000
 71F  H4   C4  C5  119.28  3.000
 71F  H4   C4  C3  118.46  3.000
 71F  C5   C4  C3  122.26  3.000
 71F  H5   C5  C6  120.66  3.000
 71F  H5   C5  C4  120.38  3.000
 71F  C6   C5  C4  118.96  3.000
 71F  H6   C6  C7  119.19  3.000
 71F  H6   C6  C5  120.52  3.000
 71F  C7   C6  C5  120.29  3.000
 71F  H7   C7  C6  118.71  3.000
 71F  H7   C7  C2  120.91  3.000
 71F  C6   C7  C2  120.39  3.000
 71F  O11  C8  O9  126.91  3.000
 71F  O11  C8  C3  115.80  3.000
 71F  O9   C8  C3  117.25  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  Var_01    C7  C2  O1  C1   -3.03  30.0  2
 71F  Var_02    O9  C8  C3  C2   39.69  30.0  2
 71F  Var_03    H1  C1  O1  C2  -59.39  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

