# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 16:29:52 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  19  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 PERFECT
;

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  -0.426   1.5183   1.2944   0.0315
 6X7  O12  O  OH1    0  -0.630  -0.5224  -2.2779  -0.0880
 6X7  C01  C  CH3    0  -0.727  -0.6102   2.5912   0.0383
 6X7  C02  C  CR6    0   0.096   0.1264   1.2805   0.0095
 6X7  C03  C  CR6    0  -0.193  -0.5729   0.0708  -0.0439
 6X7  C04  C  C      0   0.356  -2.0930   0.0298  -0.1027
 6X7  O05  O  O      0  -0.600  -2.5961  -0.4558  -1.1326
 6X7  C07  C  CR6    0   0.358   0.1632  -1.1141  -0.0586
 6X7  C08  C  CR16   0  -0.538   1.5553  -1.1098  -0.0129
 6X7  C09  C  CR6    0   0.374   2.2324   0.1019   0.0234
 6X7  O11  O  OH1    0  -0.641   3.5811   0.1723   0.0554
 6X7  O1   O  OC    -1  -0.602  -2.6994   0.4964   0.8803
 6X7  H1   H  HCR6   0   0.243   2.0520   2.2370   0.0586
 6X7  H2   H  HOH1   0   0.470   0.0876  -3.0230  -0.0663
 6X7  H3   H  HCH3   0   0.245  -1.1954   2.6913   0.9516
 6X7  H4   H  HCH3   0   0.236   0.0817   3.4304  -0.0192
 6X7  H5   H  HCH3   0   0.236  -1.3097   2.6786  -0.7948
 6X7  H6   H  HCR6   0   0.271   2.1068  -2.0460  -0.0116
 6X7  H7   H  HOH1   0   0.471   3.9618  -0.7125   0.0469

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  deloc     1.245  0.020  1.245
 6X7  C01  C02  single    1.504  0.020  1.504
 6X7  C04  C03  single    1.522  0.020  1.522
 6X7  C02  C03  aromatic  1.398  0.020  1.398
 6X7  C02  C10  aromatic  1.392  0.020  1.392
 6X7  C03  C07  aromatic  1.395  0.020  1.395
 6X7  C10  C09  aromatic  1.390  0.020  1.390
 6X7  C07  O12  single    1.351  0.020  1.351
 6X7  C07  C08  aromatic  1.393  0.020  1.393
 6X7  C09  C08  aromatic  1.389  0.020  1.389
 6X7  C09  O11  single    1.351  0.020  1.351
 6X7  C04  O1   deloc     1.246  0.020  1.246
 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

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  119.57  3.000
 6X7  H1   C10  C02  120.10  3.000
 6X7  C09  C10  C02  120.33  3.000
 6X7  H2   O12  C07  110.15  3.000
 6X7  H5   C01  H4   107.77  3.000
 6X7  H5   C01  H3   106.76  3.000
 6X7  H4   C01  H3   108.35  3.000
 6X7  H5   C01  C02  111.66  3.000
 6X7  H4   C01  C02  111.06  3.000
 6X7  H3   C01  C02  111.06  3.000
 6X7  C03  C02  C01  120.65  3.000
 6X7  C03  C02  C10  120.61  3.000
 6X7  C01  C02  C10  118.73  3.000
 6X7  C07  C03  C04  120.25  3.000
 6X7  C07  C03  C02  118.12  3.000
 6X7  C04  C03  C02  121.62  3.000
 6X7  O1   C04  O05  127.03  3.000
 6X7  O1   C04  C03  116.47  3.000
 6X7  O05  C04  C03  116.50  3.000
 6X7  C08  C07  C03  121.63  3.000
 6X7  C08  C07  O12  120.70  3.000
 6X7  C03  C07  O12  117.65  3.000
 6X7  H6   C08  C09  120.29  3.000
 6X7  H6   C08  C07  120.31  3.000
 6X7  C09  C08  C07  119.40  3.000
 6X7  O11  C09  C08  122.20  3.000
 6X7  O11  C09  C10  117.91  3.000
 6X7  C08  C09  C10  119.89  3.000
 6X7  H7   O11  C09  110.27  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  Var_01    O05  C04  C03  C02   116.27  30.0  2
 6X7  Var_02    H3   C01  C02  C10  -115.35  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

