# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:53:50 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-methyl-4,6-bis(oxidanyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)cc(O)c1C(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
 6X7  6X7  '2-methyl-4,6-bis(oxidanyl)benzoic acid'  ligand  20  12  .  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_6X7
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
 6X7  C10  C  CR16  0  -0.469   1.4848   1.1319   0.1147
 6X7  O12  O  OH1   0  -0.616  -0.6200  -2.3802  -0.2617
 6X7  C01  C  CH3   0  -0.731  -0.5802   2.5031   0.1528
 6X7  C02  C  CR6   0   0.145   0.0977   1.1629   0.0770
 6X7  C03  C  CR6   0  -0.210  -0.6166  -0.0369  -0.0577
 6X7  C04  C  C     0   0.478  -2.0961  -0.0712  -0.1543
 6X7  O05  O  O     0  -0.435  -2.7132  -0.6544  -1.0119
 6X7  C07  C  CR6   0   0.397   0.0884  -1.2467  -0.1497
 6X7  C08  C  CR16  0  -0.493   1.4746  -1.2705  -0.0861
 6X7  C09  C  CR6   0   0.400   2.1722  -0.0773   0.0418
 6X7  O11  O  OH1   0  -0.625   3.5112  -0.1451   0.0861
 6X7  O1   O  OH1   0  -0.587  -2.6878   0.6080   0.8222
 6X7  H1   H  HCR6  0   0.268   2.0368   2.0615   0.1957
 6X7  H2   H  HOH1  0   0.481  -0.0314  -3.1438  -0.2747
 6X7  H3   H  HCH3  0   0.257  -1.0313   2.6658   1.1314
 6X7  H4   H  HCH3  0   0.251   0.1435   3.2996  -0.0115
 6X7  H5   H  HCH3  0   0.247  -1.3674   2.6149  -0.5922
 6X7  H6   H  HCR6  0   0.281   2.0136  -2.2099  -0.1386
 6X7  H7   H  HOH1  0   0.479   3.8898   0.7344   0.1980
 6X7  H8   H  HOH1  0   0.482  -3.6482   0.6033   0.6899

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
 6X7  O05  C04  double    1.207  0.020  1.207
 6X7  C01  C02  single    1.504  0.020  1.504
 6X7  C04  C03  single    1.483  0.020  1.483
 6X7  C02  C03  aromatic  1.403  0.020  1.403
 6X7  C02  C10  aromatic  1.388  0.020  1.388
 6X7  C03  C07  aromatic  1.403  0.020  1.403
 6X7  C10  C09  aromatic  1.393  0.020  1.393
 6X7  C07  O12  single    1.341  0.020  1.341
 6X7  C07  C08  aromatic  1.388  0.020  1.388
 6X7  C09  C08  aromatic  1.388  0.020  1.388
 6X7  C09  O11  single    1.342  0.020  1.342
 6X7  C04  O1   single    1.328  0.020  1.328
 6X7  C10  H1   single    0.930  0.020  1.080
 6X7  O12  H2   single    0.850  0.020  0.980
 6X7  C01  H3   single    0.970  0.020  1.090
 6X7  C01  H4   single    0.970  0.020  1.090
 6X7  C01  H5   single    0.970  0.020  1.090
 6X7  C08  H6   single    0.930  0.020  1.080
 6X7  O11  H7   single    0.850  0.020  0.980
 6X7  O1   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
 6X7  H1   C10  C09  119.80  3.000
 6X7  H1   C10  C02  119.45  3.000
 6X7  C09  C10  C02  120.75  3.000
 6X7  H2   O12  C07  110.36  3.000
 6X7  H5   C01  H4   107.58  3.000
 6X7  H5   C01  H3   107.43  3.000
 6X7  H4   C01  H3   107.54  3.000
 6X7  H5   C01  C02  112.50  3.000
 6X7  H4   C01  C02  110.17  3.000
 6X7  H3   C01  C02  111.40  3.000
 6X7  C03  C02  C01  122.51  3.000
 6X7  C03  C02  C10  119.50  3.000
 6X7  C01  C02  C10  117.97  3.000
 6X7  C07  C03  C04  118.49  3.000
 6X7  C07  C03  C02  119.20  3.000
 6X7  C04  C03  C02  122.28  3.000
 6X7  O1   C04  O05  122.80  3.000
 6X7  O1   C04  C03  112.62  3.000
 6X7  O05  C04  C03  124.58  3.000
 6X7  C08  C07  C03  120.90  3.000
 6X7  C08  C07  O12  121.12  3.000
 6X7  C03  C07  O12  117.95  3.000
 6X7  H6   C08  C09  119.96  3.000
 6X7  H6   C08  C07  120.61  3.000
 6X7  C09  C08  C07  119.43  3.000
 6X7  O11  C09  C08  117.47  3.000
 6X7  O11  C09  C10  122.33  3.000
 6X7  C08  C09  C10  120.20  3.000
 6X7  H7   O11  C09  110.47  3.000
 6X7  H8   O1   C04  109.78  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
 6X7  CONST_01  C07  C03  C02  C10     0.00   0.0  0
 6X7  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 6X7  CONST_03  C08  C07  C03  C02     0.00   0.0  0
 6X7  CONST_04  C08  C09  C10  C02     0.00   0.0  0
 6X7  CONST_05  C09  C10  C02  C03     0.00   0.0  0
 6X7  CONST_06  C09  C08  C07  C03     0.00   0.0  0
 6X7  CONST_07  C04  C03  C02  C10   180.00   0.0  0
 6X7  CONST_08  C02  C03  C07  O12   180.00   0.0  0
 6X7  CONST_09  C09  C08  C07  O12   180.00   0.0  0
 6X7  CONST_10  C07  C03  C02  C01   180.00   0.0  0
 6X7  CONST_11  C09  C10  C02  C01   180.00   0.0  0
 6X7  CONST_12  O11  C09  C10  C02   180.00   0.0  0
 6X7  CONST_13  C08  C07  C03  C04   180.00   0.0  0
 6X7  CONST_14  O11  C09  C08  C07   180.00   0.0  0
 6X7  CONST_15  H6   C08  C09  C10   180.00   0.0  0
 6X7  CONST_16  H1   C10  C02  C03   180.00   0.0  0
 6X7  CONST_17  H8   O1   C04  C03   180.00   0.0  0
 6X7  Var_01    O05  C04  C03  C02   129.08  30.0  2
 6X7  Var_02    H3   C01  C02  C10  -105.63  30.0  2

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
 6X7  plan-1  C10  0.020
 6X7  plan-1  O12  0.020
 6X7  plan-1  C01  0.020
 6X7  plan-1  C02  0.020
 6X7  plan-1  C03  0.020
 6X7  plan-1  C04  0.020
 6X7  plan-1  C07  0.020
 6X7  plan-1  C08  0.020
 6X7  plan-1  C09  0.020
 6X7  plan-1  O11  0.020
 6X7  plan-1  H1   0.020
 6X7  plan-1  H6   0.020
 6X7  plan-2  C03  0.020
 6X7  plan-2  C04  0.020
 6X7  plan-2  O05  0.020
 6X7  plan-2  O1   0.020
 6X7  plan-2  H8   0.020

