# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 15:17:28 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
#
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
 DIF  DIF  '{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid'  ligand  29  19  .  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_DIF
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
 DIF  C1    C   CR16   0  -0.213   0.2824   0.5077  -3.5976
 DIF  C2    C   CR6    0  -0.107   0.4369   0.5982  -2.2253
 DIF  CL2   CL  CL     0  -0.099   1.2680   1.9685  -1.5771
 DIF  C3    C   CR6    0   0.456  -0.0199  -0.3988  -1.3491
 DIF  C4    C   CR6    0  -0.151  -0.6135  -1.5170  -1.9513
 DIF  CL4   CL  CL     0  -0.112  -1.2084  -2.7897  -0.9394
 DIF  C5    C   CR16   0  -0.212  -0.7475  -1.6414  -3.3239
 DIF  C6    C   CR16   0  -0.290  -0.3095  -0.6183  -4.1485
 DIF  N1    N   NH1    0  -0.786   0.1552  -0.3079   0.0151
 DIF  C7    C   CR6    0   0.070   0.1471   0.9022   2.0891
 DIF  C8    C   CR6    0   0.270  -0.3743   0.7170   0.7964
 DIF  C9    C   CR16   0  -0.289  -1.4066   1.5395   0.3451
 DIF  C10   C   CR16   0  -0.275  -1.9336   2.5294   1.1605
 DIF  C11   C   CR16   0  -0.270  -1.4449   2.7043   2.4467
 DIF  C12   C   CR16   0  -0.315  -0.4134   1.8879   2.8937
 DIF  C14   C   C      0   0.439   0.9118  -1.3577   2.9889
 DIF  O1    O   OC    -1  -0.594   0.4474  -2.0775   2.0681
 DIF  O2    O   O      0  -0.587   1.0807  -1.7028   4.1668
 DIF  H1    H   HCR6   0   0.280   0.6449   1.3040  -4.2332
 DIF  H5    H   HCR6   0   0.282  -1.2077  -2.5256  -3.7426
 DIF  H6    H   HCR6   0   0.273  -0.4214  -0.7012  -5.2206
 DIF  HN1   H   HNH1   0   0.414   0.2990  -1.1712   0.5629
 DIF  H9    H   HCR6   0   0.254  -1.8148   1.3946  -0.6479
 DIF  H10   H   HCR6   0   0.247  -2.7365   3.1538   0.7892
 DIF  H11   H   HCR6   0   0.242  -1.8557   3.4683   3.0936
 DIF  H12   H   HCR6   0   0.241  -0.0161   2.0334   3.8917
 DIF  H131  H   HCH2   0   0.233   1.7672   0.5899   3.4357
 DIF  H132  H   HCH2   0   0.245   2.0581   0.0196   1.7954
 DIF  C13   C   CH2    0  -0.646   1.3049   0.0811   2.5892

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
 DIF  C1   C2    aromatic  1.384  0.020  1.384
 DIF  C1   C6    aromatic  1.386  0.020  1.386
 DIF  C1   H1    single    0.930  0.020  1.080
 DIF  C2   CL2   single    1.729  0.020  1.729
 DIF  C2   C3    aromatic  1.404  0.020  1.404
 DIF  C3   C4    aromatic  1.402  0.020  1.402
 DIF  C3   N1    single    1.378  0.020  1.378
 DIF  C4   CL4   single    1.731  0.020  1.731
 DIF  C4   C5    aromatic  1.385  0.020  1.385
 DIF  C5   C6    aromatic  1.385  0.020  1.385
 DIF  C5   H5    single    0.930  0.020  1.080
 DIF  C6   H6    single    0.930  0.020  1.080
 DIF  N1   C8    single    1.393  0.020  1.393
 DIF  N1   HN1   single    0.890  0.020  1.040
 DIF  C7   C8    aromatic  1.406  0.020  1.406
 DIF  C7   C12   aromatic  1.390  0.020  1.390
 DIF  C7   C13   single    1.505  0.020  1.505
 DIF  C8   C9    aromatic  1.395  0.020  1.395
 DIF  C9   C10   aromatic  1.387  0.020  1.387
 DIF  C9   H9    single    0.930  0.020  1.080
 DIF  C10  C11   aromatic  1.387  0.020  1.387
 DIF  C10  H10   single    0.930  0.020  1.080
 DIF  C11  C12   aromatic  1.389  0.020  1.389
 DIF  C11  H11   single    0.930  0.020  1.080
 DIF  C12  H12   single    0.930  0.020  1.080
 DIF  C13  C14   single    1.544  0.020  1.544
 DIF  C13  H131  single    0.970  0.020  1.090
 DIF  C13  H132  single    0.970  0.020  1.090
 DIF  C14  O1    deloc     1.258  0.020  1.258
 DIF  C14  O2    deloc     1.239  0.020  1.239

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
 DIF  H1    C1   C6    120.51  3.000
 DIF  H1    C1   C2    119.81  3.000
 DIF  C6    C1   C2    119.66  3.000
 DIF  C3    C2   CL2   119.04  3.000
 DIF  C3    C2   C1    122.42  3.000
 DIF  CL2   C2   C1    118.51  3.000
 DIF  N1    C3   C4    122.11  3.000
 DIF  N1    C3   C2    121.98  3.000
 DIF  C4    C3   C2    115.86  3.000
 DIF  C5    C4   CL4   118.68  3.000
 DIF  C5    C4   C3    122.58  3.000
 DIF  CL4   C4   C3    118.74  3.000
 DIF  H5    C5   C6    120.54  3.000
 DIF  H5    C5   C4    119.91  3.000
 DIF  C6    C5   C4    119.55  3.000
 DIF  H6    C6   C5    120.06  3.000
 DIF  H6    C6   C1    120.04  3.000
 DIF  C5    C6   C1    119.90  3.000
 DIF  HN1   N1   C8    111.75  3.000
 DIF  HN1   N1   C3    119.18  3.000
 DIF  C8    N1   C3    123.72  3.000
 DIF  C13   C7   C12   120.31  3.000
 DIF  C13   C7   C8    121.26  3.000
 DIF  C12   C7   C8    118.42  3.000
 DIF  C9    C8   C7    119.62  3.000
 DIF  C9    C8   N1    122.25  3.000
 DIF  C7    C8   N1    118.13  3.000
 DIF  H9    C9   C10   119.42  3.000
 DIF  H9    C9   C8    119.78  3.000
 DIF  C10   C9   C8    120.79  3.000
 DIF  H10   C10  C11   120.43  3.000
 DIF  H10   C10  C9    119.46  3.000
 DIF  C11   C10  C9    120.10  3.000
 DIF  H11   C11  C12   120.29  3.000
 DIF  H11   C11  C10   120.64  3.000
 DIF  C12   C11  C10   119.07  3.000
 DIF  H12   C12  C11   119.30  3.000
 DIF  H12   C12  C7    118.70  3.000
 DIF  C11   C12  C7    121.98  3.000
 DIF  O2    C14  O1    125.95  3.000
 DIF  O2    C14  C13   118.09  3.000
 DIF  O1    C14  C13   115.96  3.000
 DIF  H132  C13  H131  107.28  3.000
 DIF  H132  C13  C14   108.06  3.000
 DIF  H131  C13  C14   109.99  3.000
 DIF  H132  C13  C7    108.58  3.000
 DIF  H131  C13  C7    109.24  3.000
 DIF  C14   C13  C7    113.49  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
 DIF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 DIF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 DIF  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 DIF  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 DIF  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 DIF  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 DIF  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 DIF  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 DIF  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 DIF  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 DIF  CONST_11  C12  C7   C8   C9      0.00   0.0  0
 DIF  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 DIF  CONST_13  N1   C3   C2   C1    180.00   0.0  0
 DIF  CONST_14  CL4  C4   C3   C2    180.00   0.0  0
 DIF  CONST_15  C6   C1   C2   CL2   180.00   0.0  0
 DIF  CONST_16  C4   C3   C2   CL2   180.00   0.0  0
 DIF  CONST_17  C6   C5   C4   CL4   180.00   0.0  0
 DIF  CONST_18  N1   C3   C4   C5    180.00   0.0  0
 DIF  CONST_19  C12  C7   C8   N1    180.00   0.0  0
 DIF  CONST_20  C10  C9   C8   N1    180.00   0.0  0
 DIF  CONST_21  C13  C7   C8   C9    180.00   0.0  0
 DIF  CONST_22  C13  C7   C12  C11   180.00   0.0  0
 DIF  CONST_23  H5   C5   C6   C1    180.00   0.0  0
 DIF  CONST_24  H6   C6   C1   C2    180.00   0.0  0
 DIF  CONST_25  H1   C1   C2   C3    180.00   0.0  0
 DIF  CONST_26  H9   C9   C8   C7    180.00   0.0  0
 DIF  CONST_27  H11  C11  C12  C7    180.00   0.0  0
 DIF  CONST_28  H12  C12  C7   C8    180.00   0.0  0
 DIF  CONST_29  H10  C10  C9   C8    180.00   0.0  0
 DIF  Var_01    C8   N1   C3   C2     60.93  30.0  2
 DIF  Var_02    C7   C8   N1   C3   -163.67  30.0  2
 DIF  Var_03    C14  C13  C7   C8    -76.27  30.0  2
 DIF  Var_04    O1   C14  C13  C7     61.81  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
 DIF  plan-1  C1   0.020
 DIF  plan-1  C2   0.020
 DIF  plan-1  CL2  0.020
 DIF  plan-1  C3   0.020
 DIF  plan-1  C4   0.020
 DIF  plan-1  CL4  0.020
 DIF  plan-1  C5   0.020
 DIF  plan-1  C6   0.020
 DIF  plan-1  N1   0.020
 DIF  plan-1  H1   0.020
 DIF  plan-1  H5   0.020
 DIF  plan-1  H6   0.020
 DIF  plan-2  N1   0.020
 DIF  plan-2  C7   0.020
 DIF  plan-2  C8   0.020
 DIF  plan-2  C9   0.020
 DIF  plan-2  C10  0.020
 DIF  plan-2  C11  0.020
 DIF  plan-2  C12  0.020
 DIF  plan-2  H9   0.020
 DIF  plan-2  H10  0.020
 DIF  plan-2  H11  0.020
 DIF  plan-2  H12  0.020
 DIF  plan-2  C13  0.020
 DIF  plan-3  C14  0.020
 DIF  plan-3  O1   0.020
 DIF  plan-3  O2   0.020
 DIF  plan-3  C13  0.020

