# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 00:55:26 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: diphenylacetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(c1ccccc1)c2ccccc2
#
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
 DFA  DFA  'diphenylacetic acid      '  ligand  27  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DFA
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
 DFA  C8   C  C      0   0.445   2.2330  -0.0425   0.0624
 DFA  O11  O  O      0  -0.590   2.7570  -0.2948  -1.0364
 DFA  C5   C  C1     0  -0.240  -1.3297   1.0286  -3.0877
 DFA  C4   C  C1     0  -0.330  -0.5736   1.2904  -1.9500
 DFA  C3   C  C      0   0.221   0.0282   0.2632  -1.2291
 DFA  C2   C  C1     0  -0.303  -0.1472  -1.0448  -1.6814
 DFA  C1   C  C1     0  -0.245  -0.9050  -1.3139  -2.8108
 DFA  C6   C  C1     0  -0.279  -1.4999  -0.2771  -3.5224
 DFA  C10  C  CR6    0   0.209  -0.0307   0.2417   1.2470
 DFA  C16  C  CR16   0  -0.320  -0.7659   1.2404   1.8795
 DFA  C15  C  CR16   0  -0.241  -1.5832   0.9565   2.9678
 DFA  C14  C  CR16   0  -0.278  -1.6809  -0.3430   3.4427
 DFA  C13  C  CR16   0  -0.245  -0.9538  -1.3512   2.8195
 DFA  C12  C  CR16   0  -0.310  -0.1364  -1.0598   1.7377
 DFA  C11  C  CH1    0  -0.618   0.8018   0.5682   0.0302
 DFA  O1'  O  OC    -1  -0.595   2.7505  -0.1627   1.1871
 DFA  H2   H  H      0   0.237   0.3149  -1.8683  -1.1517
 DFA  H1   H  H      0   0.248  -1.0268  -2.3370  -3.1438
 DFA  H6   H  H      0   0.249  -2.0870  -0.4878  -4.4071
 DFA  H16  H  HCR6   0   0.240  -0.7008   2.2597   1.5159
 DFA  H15  H  HCR6   0   0.249  -2.1435   1.7524   3.4420
 DFA  H14  H  HCR6   0   0.249  -2.3140  -0.5692   4.2911
 DFA  H13  H  HCR6   0   0.248  -1.0194  -2.3690   3.1830
 DFA  H12  H  HCR6   0   0.240   0.4261  -1.8606   1.2747
 DFA  H11  H  HCH1   0   0.269   0.9660   1.6532   0.0446
 DFA  H5   H  H      0   0.249  -1.7834   1.8473  -3.6321
 DFA  H4   H  H      0   0.240  -0.4508   2.3152  -1.6182

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
 DFA  C8   O11  deloc     1.243  0.020  1.243
 DFA  C8   C11  single    1.556  0.020  1.556
 DFA  C8   O1'  deloc     1.244  0.020  1.244
 DFA  C5   C4   aromatic  1.391  0.020  1.391
 DFA  C5   C6   aromatic  1.387  0.020  1.387
 DFA  C5   H5   single    0.930  0.020  1.080
 DFA  C4   C3   aromatic  1.392  0.020  1.392
 DFA  C4   H4   single    0.930  0.020  1.080
 DFA  C3   C2   aromatic  1.395  0.020  1.395
 DFA  C3   C11  single    1.509  0.020  1.509
 DFA  C2   C1   aromatic  1.386  0.020  1.386
 DFA  C2   H2   single    0.930  0.020  1.080
 DFA  C1   C6   aromatic  1.391  0.020  1.391
 DFA  C1   H1   single    0.930  0.020  1.080
 DFA  C6   H6   single    0.930  0.020  1.080
 DFA  C10  C16  aromatic  1.392  0.020  1.392
 DFA  C10  C12  aromatic  1.395  0.020  1.395
 DFA  C10  C11  single    1.510  0.020  1.510
 DFA  C16  C15  aromatic  1.390  0.020  1.390
 DFA  C16  H16  single    0.930  0.020  1.080
 DFA  C15  C14  aromatic  1.387  0.020  1.387
 DFA  C15  H15  single    0.930  0.020  1.080
 DFA  C14  C13  aromatic  1.391  0.020  1.391
 DFA  C14  H14  single    0.930  0.020  1.080
 DFA  C13  C12  aromatic  1.387  0.020  1.387
 DFA  C13  H13  single    0.930  0.020  1.080
 DFA  C12  H12  single    0.930  0.020  1.080
 DFA  C11  H11  single    0.970  0.020  1.090

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
 DFA  O1'  C8   C11  116.05  3.000
 DFA  O1'  C8   O11  127.17  3.000
 DFA  C11  C8   O11  116.68  3.000
 DFA  H5   C5   C6   120.19  3.000
 DFA  H5   C5   C4   119.78  3.000
 DFA  C6   C5   C4   120.03  3.000
 DFA  H4   C4   C3   119.34  3.000
 DFA  H4   C4   C5   119.33  3.000
 DFA  C3   C4   C5   121.32  3.000
 DFA  C11  C3   C2   121.63  3.000
 DFA  C11  C3   C4   120.32  3.000
 DFA  C2   C3   C4   118.01  3.000
 DFA  H2   C2   C1   118.97  3.000
 DFA  H2   C2   C3   120.05  3.000
 DFA  C1   C2   C3   120.98  3.000
 DFA  H1   C1   C6   119.92  3.000
 DFA  H1   C1   C2   119.69  3.000
 DFA  C6   C1   C2   120.38  3.000
 DFA  H6   C6   C1   120.32  3.000
 DFA  H6   C6   C5   120.41  3.000
 DFA  C1   C6   C5   119.27  3.000
 DFA  C11  C10  C12  121.80  3.000
 DFA  C11  C10  C16  120.14  3.000
 DFA  C12  C10  C16  118.00  3.000
 DFA  H16  C16  C15  119.33  3.000
 DFA  H16  C16  C10  119.37  3.000
 DFA  C15  C16  C10  121.31  3.000
 DFA  H15  C15  C14  120.15  3.000
 DFA  H15  C15  C16  119.80  3.000
 DFA  C14  C15  C16  120.05  3.000
 DFA  H14  C14  C13  120.36  3.000
 DFA  H14  C14  C15  120.36  3.000
 DFA  C13  C14  C15  119.28  3.000
 DFA  H13  C13  C12  119.68  3.000
 DFA  H13  C13  C14  119.96  3.000
 DFA  C12  C13  C14  120.36  3.000
 DFA  H12  C12  C13  118.97  3.000
 DFA  H12  C12  C10  120.02  3.000
 DFA  C13  C12  C10  121.00  3.000
 DFA  H11  C11  C10  106.60  3.000
 DFA  H11  C11  C3   106.71  3.000
 DFA  C10  C11  C3   110.25  3.000
 DFA  H11  C11  C8   104.48  3.000
 DFA  C10  C11  C8   113.92  3.000
 DFA  C3   C11  C8   114.17  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
 DFA  CONST_01  C2   C3   C4   C5     0.00   0.0  0
 DFA  CONST_02  C2   C1   C6   C5     0.00   0.0  0
 DFA  CONST_03  C1   C6   C5   C4     0.00   0.0  0
 DFA  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 DFA  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 DFA  CONST_06  C6   C1   C2   C3     0.00   0.0  0
 DFA  CONST_07  C14  C15  C16  C10    0.00   0.0  0
 DFA  CONST_08  C14  C13  C12  C10    0.00   0.0  0
 DFA  CONST_09  C13  C12  C10  C16    0.00   0.0  0
 DFA  CONST_10  C13  C14  C15  C16    0.00   0.0  0
 DFA  CONST_11  C12  C10  C16  C15    0.00   0.0  0
 DFA  CONST_12  C12  C13  C14  C15    0.00   0.0  0
 DFA  CONST_13  C11  C3   C4   C5   180.00   0.0  0
 DFA  CONST_14  C11  C3   C2   C1   180.00   0.0  0
 DFA  CONST_15  C11  C10  C16  C15  180.00   0.0  0
 DFA  CONST_16  C11  C10  C12  C13  180.00   0.0  0
 DFA  CONST_17  H1   C1   C6   C5   180.00   0.0  0
 DFA  CONST_18  H6   C6   C5   C4   180.00   0.0  0
 DFA  CONST_19  H2   C2   C3   C4   180.00   0.0  0
 DFA  CONST_20  H5   C5   C4   C3   180.00   0.0  0
 DFA  CONST_21  H4   C4   C3   C2   180.00   0.0  0
 DFA  CONST_22  H15  C15  C16  C10  180.00   0.0  0
 DFA  CONST_23  H13  C13  C12  C10  180.00   0.0  0
 DFA  CONST_24  H12  C12  C10  C16  180.00   0.0  0
 DFA  CONST_25  H14  C14  C15  C16  180.00   0.0  0
 DFA  CONST_26  H16  C16  C15  C14  180.00   0.0  0
 DFA  Var_01    C10  C11  C3   C4   101.67  30.0  2
 DFA  Var_02    C16  C10  C11  C3   -95.63  30.0  3
 DFA  Var_03    C3   C11  C8   O11   23.74  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
 DFA  plan-1  C5   0.020
 DFA  plan-1  C4   0.020
 DFA  plan-1  C3   0.020
 DFA  plan-1  C2   0.020
 DFA  plan-1  C1   0.020
 DFA  plan-1  C6   0.020
 DFA  plan-1  C11  0.020
 DFA  plan-1  H2   0.020
 DFA  plan-1  H1   0.020
 DFA  plan-1  H6   0.020
 DFA  plan-1  H5   0.020
 DFA  plan-1  H4   0.020
 DFA  plan-2  C10  0.020
 DFA  plan-2  C16  0.020
 DFA  plan-2  C15  0.020
 DFA  plan-2  C14  0.020
 DFA  plan-2  C13  0.020
 DFA  plan-2  C12  0.020
 DFA  plan-2  C11  0.020
 DFA  plan-2  H16  0.020
 DFA  plan-2  H15  0.020
 DFA  plan-2  H14  0.020
 DFA  plan-2  H13  0.020
 DFA  plan-2  H12  0.020
 DFA  plan-3  C8   0.020
 DFA  plan-3  O11  0.020
 DFA  plan-3  C11  0.020
 DFA  plan-3  O1'  0.020

