# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:25:24 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: benzene-1,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)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
 UB7  UB7  'benzene-1,4-dicarboxylic acid'  ligand  18  12  .  2022-03-23  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UB7
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
 UB7  C01   C  CR16  0  -0.242  -3.3956  -16.8583  -57.5752
 UB7  C02   C  CR16  0  -0.243  -3.8302  -16.0381  -58.5994
 UB7  C03   C  CR6   0  -0.076  -3.7536  -14.6536  -58.4694
 UB7  C04   C  CR16  0  -0.244  -3.2359  -14.0995  -57.3012
 UB7  C05   C  CR16  0  -0.245  -2.7999  -14.9215  -56.2751
 UB7  C06   C  CR6   0  -0.076  -2.8779  -16.3058  -56.4064
 UB7  C07   C  C     0   0.540  -2.4268  -17.2309  -55.3321
 UB7  C10   C  C     0   0.540  -4.2348  -13.8138  -59.5991
 UB7  O08   O  O     0  -0.431  -2.4935  -18.4327  -55.4181
 UB7  O09   O  OH1   0  -0.589  -1.9460  -16.5987  -54.2737
 UB7  O11   O  OH1   0  -0.589  -4.1082  -12.5168  -59.3694
 UB7  O12   O  O     0  -0.431  -4.6923  -14.2696  -60.6185
 UB7  H011  H  HCR6  0   0.274  -3.4595  -17.9317  -57.6873
 UB7  H021  H  HCR6  0   0.275  -4.2310  -16.4779  -59.5020
 UB7  H041  H  HCR6  0   0.277  -3.1664  -13.0282  -57.1769
 UB7  H051  H  HCR6  0   0.277  -2.4011  -14.4695  -55.3784
 UB7  H1    H  HOH1  0   0.491  -1.6711  -17.2390  -53.6005
 UB7  H2    H  HOH1  0   0.491  -4.4346  -12.0111  -60.1288

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
 UB7  O12  C10   double    1.207  0.020  1.207
 UB7  C10  O11   single    1.323  0.020  1.323
 UB7  C10  C03   single    1.488  0.020  1.488
 UB7  C02  C03   aromatic  1.393  0.020  1.393
 UB7  C02  C01   aromatic  1.382  0.020  1.382
 UB7  C03  C04   aromatic  1.393  0.020  1.393
 UB7  C01  C06   aromatic  1.393  0.020  1.393
 UB7  C04  C05   aromatic  1.385  0.020  1.385
 UB7  C06  C05   aromatic  1.393  0.020  1.393
 UB7  C06  C07   single    1.488  0.020  1.488
 UB7  C07  O08   double    1.207  0.020  1.207
 UB7  C07  O09   single    1.323  0.020  1.323
 UB7  C01  H011  single    0.930  0.020  1.080
 UB7  C02  H021  single    0.930  0.020  1.080
 UB7  C04  H041  single    0.930  0.020  1.080
 UB7  C05  H051  single    0.930  0.020  1.080
 UB7  O09  H1    single    0.850  0.020  0.980
 UB7  O11  H2    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
 UB7  H011  C01  C06  120.19  3.000
 UB7  H011  C01  C02  119.58  3.000
 UB7  C06   C01  C02  120.22  3.000
 UB7  H021  C02  C03  120.18  3.000
 UB7  H021  C02  C01  119.59  3.000
 UB7  C03   C02  C01  120.22  3.000
 UB7  C10   C03  C04  122.18  3.000
 UB7  C04   C03  C02  119.63  3.000
 UB7  C10   C03  C02  118.20  3.000
 UB7  H041  C04  C05  118.87  3.000
 UB7  H041  C04  C03  120.99  3.000
 UB7  C05   C04  C03  120.14  3.000
 UB7  H051  C05  C06  120.97  3.000
 UB7  H051  C05  C04  118.86  3.000
 UB7  C06   C05  C04  120.16  3.000
 UB7  C07   C06  C05  122.21  3.000
 UB7  C07   C06  C01  118.16  3.000
 UB7  C05   C06  C01  119.62  3.000
 UB7  O09   C07  O08  123.57  3.000
 UB7  O09   C07  C06  112.99  3.000
 UB7  O08   C07  C06  123.44  3.000
 UB7  O12   C10  O11  123.58  3.000
 UB7  O11   C10  C03  112.99  3.000
 UB7  O12   C10  C03  123.43  3.000
 UB7  H1    O09  C07  110.06  3.000
 UB7  H2    O11  C10  110.08  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
 UB7  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 UB7  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 UB7  CONST_03  C05   C04  C03  C02    0.00   0.0  0
 UB7  CONST_04  C05   C06  C01  C02    0.00   0.0  0
 UB7  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 UB7  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 UB7  CONST_07  C10   C03  C02  C01  180.00   0.0  0
 UB7  CONST_08  C07   C06  C01  C02  180.00   0.0  0
 UB7  CONST_09  C07   C06  C05  C04  180.00   0.0  0
 UB7  CONST_10  C10   C03  C04  C05  180.00   0.0  0
 UB7  CONST_11  H051  C05  C06  C01  180.00   0.0  0
 UB7  CONST_12  H041  C04  C03  C02  180.00   0.0  0
 UB7  CONST_13  H011  C01  C02  C03  180.00   0.0  0
 UB7  CONST_14  H021  C02  C03  C04  180.00   0.0  0
 UB7  CONST_15  H2    O11  C10  C03  180.00   0.0  0
 UB7  CONST_16  H1    O09  C07  C06  180.00   0.0  0
 UB7  Var_01    O08   C07  C06  C01   -0.45  30.0  2
 UB7  Var_02    O12   C10  C03  C02    0.30  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
 UB7  plan-1  C01   0.020
 UB7  plan-1  C02   0.020
 UB7  plan-1  C03   0.020
 UB7  plan-1  C04   0.020
 UB7  plan-1  C05   0.020
 UB7  plan-1  C06   0.020
 UB7  plan-1  C07   0.020
 UB7  plan-1  C10   0.020
 UB7  plan-1  H011  0.020
 UB7  plan-1  H021  0.020
 UB7  plan-1  H041  0.020
 UB7  plan-1  H051  0.020
 UB7  plan-2  C06   0.020
 UB7  plan-2  C07   0.020
 UB7  plan-2  O08   0.020
 UB7  plan-2  O09   0.020
 UB7  plan-2  H1    0.020
 UB7  plan-3  C03   0.020
 UB7  plan-3  C10   0.020
 UB7  plan-3  O11   0.020
 UB7  plan-3  O12   0.020
 UB7  plan-3  H2    0.020

