# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:32:33 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2,3-dimethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(C(O)=O)c1OC
#
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
 6X6  6X6  '2,3-dimethoxybenzoic acid'  ligand  23  13  .  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_6X6
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
 6X6  C01  C  CH3   0  -0.440   3.7489  -0.2688  -0.1210
 6X6  O02  O  O2    0  -0.461   2.4067  -0.7130  -0.1643
 6X6  C03  C  CR6   0   0.343   1.4288   0.1942  -0.0141
 6X6  C04  C  CR6   0   0.283   0.1161  -0.3097  -0.0842
 6X6  O05  O  O2    0  -0.475  -0.0633  -1.6277  -0.3268
 6X6  C06  C  CH3   0  -0.411   0.0708  -2.4813   0.8051
 6X6  C07  C  CR6   0  -0.164  -0.9653   0.5639   0.0218
 6X6  C08  C  CR16  0  -0.285  -0.7402   1.9341   0.1961
 6X6  C09  C  CR16  0  -0.244   0.5491   2.4132   0.2942
 6X6  C10  C  CR16  0  -0.378   1.6358   1.5524   0.1861
 6X6  C11  C  C     0   0.527  -2.3588   0.0480  -0.0384
 6X6  O12  O  O     0  -0.427  -2.7134  -1.0495   0.3131
 6X6  H1   H  HCH3  0   0.231   3.9617   0.4590  -0.9080
 6X6  H2   H  HCH3  0   0.232   4.0009   0.1735   0.8462
 6X6  H3   H  HCH3  0   0.263   4.3686  -1.1476  -0.2784
 6X6  H4   H  HCH3  0   0.238  -0.1329  -3.4929   0.4602
 6X6  H5   H  HCH3  0   0.226   1.0786  -2.4504   1.2225
 6X6  H6   H  HCH3  0   0.224  -0.6484  -2.2237   1.5838
 6X6  H7   H  HCR6  0   0.267  -1.5717   2.6191   0.2769
 6X6  H8   H  HCR6  0   0.267   0.7235   3.4696   0.4464
 6X6  H9   H  HCR6  0   0.291   2.6363   1.9578   0.2539
 6X6  O1   O  OH1   0  -0.593  -3.2011   0.9575  -0.5168
 6X6  H10  H  HOH1  0   0.486  -4.1051   0.6092  -0.4930

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
 6X6  O12  C11  double    1.206  0.020  1.206
 6X6  C11  C07  single    1.487  0.020  1.487
 6X6  C08  C07  aromatic  1.399  0.020  1.399
 6X6  C08  C09  aromatic  1.379  0.020  1.379
 6X6  C07  C04  aromatic  1.394  0.020  1.394
 6X6  C09  C10  aromatic  1.391  0.020  1.391
 6X6  C04  O05  single    1.352  0.020  1.352
 6X6  C04  C03  aromatic  1.408  0.020  1.408
 6X6  O05  C06  single    1.424  0.020  1.424
 6X6  C10  C03  aromatic  1.388  0.020  1.388
 6X6  C03  O02  single    1.342  0.020  1.342
 6X6  O02  C01  single    1.414  0.020  1.414
 6X6  C01  H1   single    0.970  0.020  1.090
 6X6  C01  H2   single    0.970  0.020  1.090
 6X6  C01  H3   single    0.970  0.020  1.090
 6X6  C06  H4   single    0.970  0.020  1.090
 6X6  C06  H5   single    0.970  0.020  1.090
 6X6  C06  H6   single    0.970  0.020  1.090
 6X6  C08  H7   single    0.930  0.020  1.080
 6X6  C09  H8   single    0.930  0.020  1.080
 6X6  C10  H9   single    0.930  0.020  1.080
 6X6  C11  O1   single    1.329  0.020  1.329
 6X6  O1   H10  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
 6X6  H3   C01  H2   108.90  3.000
 6X6  H3   C01  H1   108.85  3.000
 6X6  H2   C01  H1   108.84  3.000
 6X6  H3   C01  O02  106.42  3.000
 6X6  H2   C01  O02  111.90  3.000
 6X6  H1   C01  O02  111.83  3.000
 6X6  C03  O02  C01  118.40  3.000
 6X6  C10  C03  C04  119.76  3.000
 6X6  C10  C03  O02  124.65  3.000
 6X6  C04  C03  O02  115.58  3.000
 6X6  C07  C04  O05  121.44  3.000
 6X6  O05  C04  C03  118.79  3.000
 6X6  C07  C04  C03  119.68  3.000
 6X6  C06  O05  C04  115.42  3.000
 6X6  H6   C06  H5   109.21  3.000
 6X6  H6   C06  H4   108.81  3.000
 6X6  H5   C06  H4   108.69  3.000
 6X6  H6   C06  O05  111.34  3.000
 6X6  H5   C06  O05  111.97  3.000
 6X6  H4   C06  O05  106.72  3.000
 6X6  C11  C07  C08  119.70  3.000
 6X6  C08  C07  C04  119.88  3.000
 6X6  C11  C07  C04  120.42  3.000
 6X6  H7   C08  C09  119.61  3.000
 6X6  H7   C08  C07  120.42  3.000
 6X6  C09  C08  C07  119.96  3.000
 6X6  H8   C09  C10  119.32  3.000
 6X6  H8   C09  C08  120.01  3.000
 6X6  C10  C09  C08  120.67  3.000
 6X6  H9   C10  C09  119.08  3.000
 6X6  H9   C10  C03  120.90  3.000
 6X6  C09  C10  C03  120.02  3.000
 6X6  O1   C11  O12  122.79  3.000
 6X6  O1   C11  C07  111.78  3.000
 6X6  O12  C11  C07  125.42  3.000
 6X6  H10  O1   C11  109.67  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
 6X6  CONST_01  C08  C07  C04  C03     0.00   0.0  0
 6X6  CONST_02  C08  C09  C10  C03     0.00   0.0  0
 6X6  CONST_03  C09  C08  C07  C04     0.00   0.0  0
 6X6  CONST_04  C09  C10  C03  C04     0.00   0.0  0
 6X6  CONST_05  C10  C09  C08  C07     0.00   0.0  0
 6X6  CONST_06  C10  C03  C04  C07     0.00   0.0  0
 6X6  CONST_07  C07  C04  C03  O02   180.00   0.0  0
 6X6  CONST_08  C09  C10  C03  O02   180.00   0.0  0
 6X6  CONST_09  C11  C07  C04  C03   180.00   0.0  0
 6X6  CONST_10  C08  C07  C04  O05   180.00   0.0  0
 6X6  CONST_11  C10  C03  C04  O05   180.00   0.0  0
 6X6  CONST_12  C11  C07  C08  C09   180.00   0.0  0
 6X6  CONST_13  H8   C09  C10  C03   180.00   0.0  0
 6X6  CONST_14  H7   C08  C07  C04   180.00   0.0  0
 6X6  CONST_15  H9   C10  C03  C04   180.00   0.0  0
 6X6  CONST_16  H10  O1   C11  C07   180.00   0.0  0
 6X6  Var_01    C04  C03  O02  C01   179.22  30.0  2
 6X6  Var_02    O12  C11  C07  C04    29.19  30.0  2
 6X6  Var_03    C07  C04  O05  C06  -102.31  30.0  2
 6X6  Var_04    H1   C01  O02  C03   -60.31  30.0  3
 6X6  Var_05    H4   C06  O05  C04   178.11  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
 6X6  plan-1  O02  0.020
 6X6  plan-1  C03  0.020
 6X6  plan-1  C04  0.020
 6X6  plan-1  O05  0.020
 6X6  plan-1  C07  0.020
 6X6  plan-1  C08  0.020
 6X6  plan-1  C09  0.020
 6X6  plan-1  C10  0.020
 6X6  plan-1  C11  0.020
 6X6  plan-1  H7   0.020
 6X6  plan-1  H8   0.020
 6X6  plan-1  H9   0.020
 6X6  plan-2  C07  0.020
 6X6  plan-2  C11  0.020
 6X6  plan-2  O12  0.020
 6X6  plan-2  O1   0.020
 6X6  plan-2  H10  0.020

