# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:11:04 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: benzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)C(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
 8G0  8G0  'benzene-1,3-dicarboxylic acid'  ligand  18  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8G0
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
 8G0  O01  O  OH1   0  -0.592  -3.5466  -0.1323  -0.0079
 8G0  C02  C  C     0   0.542  -2.4615   0.6259   0.0133
 8G0  O03  O  O     0  -0.433  -2.4917   1.8321   0.0421
 8G0  C04  C  CR6   0  -0.063  -1.2038  -0.1650  -0.0018
 8G0  C05  C  CR16  0  -0.250  -1.1995  -1.5588  -0.0259
 8G0  C06  C  CR16  0  -0.226   0.0037  -2.2468  -0.0353
 8G0  C07  C  CR16  0  -0.250   1.2059  -1.5575  -0.0232
 8G0  C08  C  CR6   0  -0.063   1.2085  -0.1634  -0.0009
 8G0  C09  C  C     0   0.542   2.4654   0.6289   0.0112
 8G0  O10  O  O     0  -0.434   2.4943   1.8353   0.0342
 8G0  O11  O  OH1   0  -0.592   3.5512  -0.1281  -0.0067
 8G0  C12  C  CR16  0  -0.273   0.0020   0.5253   0.0101
 8G0  H1   H  HOH1  0   0.491  -4.3410   0.4224   0.0036
 8G0  H2   H  HCR6  0   0.279  -2.1250  -2.1173  -0.0372
 8G0  H3   H  HCR6  0   0.277   0.0043  -3.3278  -0.0528
 8G0  H4   H  HCR6  0   0.279   2.1321  -2.1150  -0.0313
 8G0  H5   H  HOH1  0   0.491   4.3449   0.4276   0.0009
 8G0  H6   H  HCR6  0   0.275   0.0011   1.6068   0.0277

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
 8G0  O10  C09  double    1.207  0.020  1.207
 8G0  O03  C02  double    1.207  0.020  1.207
 8G0  C09  C08  single    1.486  0.020  1.486
 8G0  C09  O11  single    1.324  0.020  1.324
 8G0  C12  C08  aromatic  1.389  0.020  1.389
 8G0  C12  C04  aromatic  1.389  0.020  1.389
 8G0  C08  C07  aromatic  1.394  0.020  1.394
 8G0  C02  C04  single    1.486  0.020  1.486
 8G0  C02  O01  single    1.324  0.020  1.324
 8G0  C04  C05  aromatic  1.394  0.020  1.394
 8G0  C07  C06  aromatic  1.386  0.020  1.386
 8G0  C05  C06  aromatic  1.386  0.020  1.386
 8G0  O01  H1   single    0.850  0.020  0.980
 8G0  C05  H2   single    0.930  0.020  1.080
 8G0  C06  H3   single    0.930  0.020  1.080
 8G0  C07  H4   single    0.930  0.020  1.080
 8G0  O11  H5   single    0.850  0.020  0.980
 8G0  C12  H6   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
 8G0  H1   O01  C02  110.11  3.000
 8G0  C04  C02  O03  123.60  3.000
 8G0  C04  C02  O01  112.88  3.000
 8G0  O03  C02  O01  123.52  3.000
 8G0  C12  C04  C05  119.62  3.000
 8G0  C05  C04  C02  122.34  3.000
 8G0  C12  C04  C02  118.04  3.000
 8G0  H2   C05  C06  119.12  3.000
 8G0  H2   C05  C04  120.94  3.000
 8G0  C06  C05  C04  119.94  3.000
 8G0  H3   C06  C07  119.79  3.000
 8G0  H3   C06  C05  119.80  3.000
 8G0  C07  C06  C05  120.41  3.000
 8G0  H4   C07  C08  120.94  3.000
 8G0  H4   C07  C06  119.12  3.000
 8G0  C08  C07  C06  119.94  3.000
 8G0  C12  C08  C09  118.05  3.000
 8G0  C12  C08  C07  119.62  3.000
 8G0  C09  C08  C07  122.33  3.000
 8G0  O11  C09  O10  123.52  3.000
 8G0  O11  C09  C08  112.88  3.000
 8G0  O10  C09  C08  123.60  3.000
 8G0  H5   O11  C09  110.11  3.000
 8G0  H6   C12  C08  119.77  3.000
 8G0  H6   C12  C04  119.75  3.000
 8G0  C08  C12  C04  120.48  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
 8G0  CONST_01  C07  C08  C12  C04     0.00   0.0  0
 8G0  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 8G0  CONST_03  C08  C12  C04  C05     0.00   0.0  0
 8G0  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 8G0  CONST_05  C12  C08  C07  C06     0.00   0.0  0
 8G0  CONST_06  C12  C04  C05  C06     0.00   0.0  0
 8G0  CONST_07  C08  C12  C04  C02   180.00   0.0  0
 8G0  CONST_08  C06  C05  C04  C02   180.00   0.0  0
 8G0  CONST_09  C09  C08  C12  C04   180.00   0.0  0
 8G0  CONST_10  C09  C08  C07  C06   180.00   0.0  0
 8G0  CONST_11  H3   C06  C05  C04   180.00   0.0  0
 8G0  CONST_12  H6   C12  C04  C05   180.00   0.0  0
 8G0  CONST_13  H4   C07  C06  C05   180.00   0.0  0
 8G0  CONST_14  H2   C05  C06  C07   180.00   0.0  0
 8G0  CONST_15  H1   O01  C02  C04   180.00   0.0  0
 8G0  CONST_16  H5   O11  C09  C08   180.00   0.0  0
 8G0  Var_01    C12  C04  C02  O01   179.63  30.0  2
 8G0  Var_02    O10  C09  C08  C07  -179.79  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
 8G0  plan-1  C02  0.020
 8G0  plan-1  C04  0.020
 8G0  plan-1  C05  0.020
 8G0  plan-1  C06  0.020
 8G0  plan-1  C07  0.020
 8G0  plan-1  C08  0.020
 8G0  plan-1  C09  0.020
 8G0  plan-1  C12  0.020
 8G0  plan-1  H2   0.020
 8G0  plan-1  H3   0.020
 8G0  plan-1  H4   0.020
 8G0  plan-1  H6   0.020
 8G0  plan-2  O01  0.020
 8G0  plan-2  C02  0.020
 8G0  plan-2  O03  0.020
 8G0  plan-2  C04  0.020
 8G0  plan-2  H1   0.020
 8G0  plan-3  C08  0.020
 8G0  plan-3  C09  0.020
 8G0  plan-3  O10  0.020
 8G0  plan-3  O11  0.020
 8G0  plan-3  H5   0.020

