# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:37:41 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: phenylpropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(C(O)=O)c1ccccc1
#
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
 791  791  'phenylpropanedioic acid  '  ligand  19  13  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_791
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
 791  C1   C  CR16   0  -0.283  -3.4340   0.1894   0.4095
 791  C2   C  CR16   0  -0.245  -3.0422  -0.0000  -0.9073
 791  C3   C  CR16   0  -0.335  -1.6904  -0.0655  -1.2282
 791  C4   C  CR6    0   0.176  -0.7018   0.0565  -0.2530
 791  C5   C  CR16   0  -0.285  -1.1131   0.2485   1.0689
 791  C6   C  CR16   0  -0.250  -2.4594   0.3112   1.3952
 791  C12  C  CH1    0  -0.582   0.7454  -0.0439  -0.6311
 791  C13  C  C      0   0.427   1.6023   1.1978  -0.2895
 791  C14  C  C      0   0.415   1.4064  -1.2802   0.0306
 791  O16  O  OC    -1  -0.626   2.7809   1.1429  -0.6991
 791  O17  O  O      0  -0.598   1.0825   2.1390   0.3363
 791  O18  O  OC    -1  -0.616   1.6818  -2.2455  -0.7084
 791  O19  O  O      0  -0.606   1.6007  -1.2116   1.2607
 791  H1   H  HCR6   0   0.243  -4.4844   0.2412   0.6672
 791  H2   H  HCR6   0   0.243  -3.7859  -0.0979  -1.6883
 791  H3   H  HCR6   0   0.236  -1.3985  -0.2146  -2.2619
 791  H5   H  HCR6   0   0.231  -0.3683   0.3309   1.8462
 791  H6   H  HCR6   0   0.240  -2.7536   0.4585   2.4274
 791  H12  H  HCH1   0   0.214   0.7983  -0.1781  -1.7165

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
 791  C1   C2   aromatic  1.387  0.020  1.387
 791  C1   C6   aromatic  1.391  0.020  1.391
 791  C1   H1   single    0.930  0.020  1.080
 791  C2   C3   aromatic  1.391  0.020  1.391
 791  C2   H2   single    0.930  0.020  1.080
 791  C3   C4   aromatic  1.394  0.020  1.394
 791  C3   H3   single    0.930  0.020  1.080
 791  C4   C5   aromatic  1.398  0.020  1.398
 791  C4   C12  single    1.499  0.020  1.499
 791  C5   C6   aromatic  1.387  0.020  1.387
 791  C5   H5   single    0.930  0.020  1.080
 791  C6   H6   single    0.930  0.020  1.080
 791  C12  C13  single    1.547  0.020  1.547
 791  C12  C14  single    1.550  0.020  1.550
 791  C12  H12  single    0.970  0.020  1.090
 791  C13  O16  deloc     1.249  0.020  1.249
 791  C13  O17  deloc     1.244  0.020  1.244
 791  C14  O18  deloc     1.246  0.020  1.246
 791  C14  O19  deloc     1.247  0.020  1.247

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
 791  H1   C1   C6   120.44  3.000
 791  H1   C1   C2   120.43  3.000
 791  C6   C1   C2   119.12  3.000
 791  H2   C2   C3   119.79  3.000
 791  H2   C2   C1   120.20  3.000
 791  C3   C2   C1   120.00  3.000
 791  H3   C3   C4   119.21  3.000
 791  H3   C3   C2   119.21  3.000
 791  C4   C3   C2   121.58  3.000
 791  C12  C4   C5   122.13  3.000
 791  C12  C4   C3   120.16  3.000
 791  C5   C4   C3   117.71  3.000
 791  H5   C5   C6   119.79  3.000
 791  H5   C5   C4   119.24  3.000
 791  C6   C5   C4   120.96  3.000
 791  H6   C6   C5   119.60  3.000
 791  H6   C6   C1   119.78  3.000
 791  C5   C6   C1   120.62  3.000
 791  H12  C12  C14  107.74  3.000
 791  H12  C12  C13  106.89  3.000
 791  C14  C12  C13  108.04  3.000
 791  H12  C12  C4   107.75  3.000
 791  C14  C12  C4   110.94  3.000
 791  C13  C12  C4   115.17  3.000
 791  O17  C13  O16  126.33  3.000
 791  O17  C13  C12  119.14  3.000
 791  O16  C13  C12  114.52  3.000
 791  O19  C14  O18  126.37  3.000
 791  O19  C14  C12  116.33  3.000
 791  O18  C14  C12  117.30  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
 791  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 791  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 791  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 791  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 791  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 791  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 791  CONST_07  C12  C4   C3   C2   180.00   0.0  0
 791  CONST_08  C12  C4   C5   C6   180.00   0.0  0
 791  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 791  CONST_10  H5   C5   C6   C1   180.00   0.0  0
 791  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 791  CONST_12  H1   C1   C2   C3   180.00   0.0  0
 791  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 791  Var_01    C13  C12  C4   C3   121.08  30.0  2
 791  Var_02    O16  C13  C12  C4  -174.87  30.0  3
 791  Var_03    O18  C14  C12  C4   107.58  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
 791  plan-1  C1   0.020
 791  plan-1  C2   0.020
 791  plan-1  C3   0.020
 791  plan-1  C4   0.020
 791  plan-1  C5   0.020
 791  plan-1  C6   0.020
 791  plan-1  C12  0.020
 791  plan-1  H1   0.020
 791  plan-1  H2   0.020
 791  plan-1  H3   0.020
 791  plan-1  H5   0.020
 791  plan-1  H6   0.020
 791  plan-2  C12  0.020
 791  plan-2  C13  0.020
 791  plan-2  O16  0.020
 791  plan-2  O17  0.020
 791  plan-3  C12  0.020
 791  plan-3  C14  0.020
 791  plan-3  O18  0.020
 791  plan-3  O19  0.020

