# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:55:59 2022
#   Inital geometry file: a 93 line input string
#   Ligand name: [4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Oc2ccc(CC(O)=O)cc2)ccc1C#N
#
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
 KFS  KFS  '[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid'  ligand  32  20  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KFS
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
 KFS  C10   C  C1     0  -0.286  18.9321   -8.9453   0.6656
 KFS  C13   C  CH2    0  -0.624  20.8226   -5.6633   0.3949
 KFS  C17   C  C1     0  -0.304  21.4978   -7.9888   1.1043
 KFS  C20   C  C1     0  -0.222  18.6034  -11.2097   4.8421
 KFS  C03   C  C      0  -0.044  18.3563  -12.5748   4.9705
 KFS  C04   C  C      0   0.153  18.5420  -13.4428   3.8808
 KFS  C05   C  CH3    0  -0.744  18.2793  -14.9113   4.0097
 KFS  C06   C  C1     0  -0.388  18.9754  -12.9011   2.6849
 KFS  C07   C  C      0   0.410  19.2221  -11.5335   2.5582
 KFS  C09   C  C      0   0.274  19.9225   -9.7893   1.1372
 KFS  C11   C  C1     0  -0.303  19.2411   -7.6154   0.4134
 KFS  C12   C  C      0   0.132  20.5230   -7.1129   0.6274
 KFS  C14   C  C      0   0.405  20.7046   -4.8476   1.7151
 KFS  C18   C  C1     0  -0.287  21.2078   -9.3210   1.3581
 KFS  C19   C  C1     0  -0.356  19.0358  -10.6790   3.6418
 KFS  N01   N  NS     0  -0.258  17.5492  -13.5086   7.2328
 KFS  O08   O  O2     0  -0.502  19.6400  -11.1240   1.3437
 KFS  O15   O  O      0  -0.598  19.8435   -3.9506   1.7437
 KFS  O16   O  OC    -1  -0.598  21.4892   -5.1779   2.6239
 KFS  H101  H  H      0   0.267  17.9317   -9.3211   0.4894
 KFS  H132  H  HCH2   0   0.236  21.8426   -5.5579   0.0145
 KFS  H131  H  HCH2   0   0.221  20.1481   -5.2627  -0.3633
 KFS  H171  H  H      0   0.247  22.5047   -7.6281   1.2708
 KFS  H201  H  H      0   0.282  18.4554  -10.5541   5.6899
 KFS  H053  H  HCH3   0   0.259  18.9077  -15.3592   4.7810
 KFS  H051  H  HCH3   0   0.259  17.2419  -15.1035   4.2874
 KFS  H052  H  HCH3   0   0.265  18.4780  -15.4287   3.0735
 KFS  H061  H  H      0   0.275  19.1282  -13.5457   1.8278
 KFS  H111  H  H      0   0.250  18.4659   -6.9575   0.0389
 KFS  H181  H  H      0   0.267  21.9765   -9.9925   1.7203
 KFS  H191  H  H      0   0.292  19.2205   -9.6168   3.5643
 KFS  C02   C  CSP    0   0.024  17.9103  -13.0883   6.2211

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
 KFS  C11  C10   aromatic  1.388  0.020  1.388
 KFS  C11  C12   aromatic  1.393  0.020  1.393
 KFS  C10  C09   aromatic  1.384  0.020  1.384
 KFS  O15  C14   deloc     1.244  0.020  1.244
 KFS  C13  C12   single    1.498  0.020  1.498
 KFS  C13  C14   single    1.556  0.020  1.556
 KFS  C12  C17   aromatic  1.395  0.020  1.395
 KFS  C09  O08   single    1.380  0.020  1.380
 KFS  C09  C18   aromatic  1.386  0.020  1.386
 KFS  O08  C07   single    1.348  0.020  1.348
 KFS  C17  C18   aromatic  1.387  0.020  1.387
 KFS  C14  O16   deloc     1.245  0.020  1.245
 KFS  C07  C06   aromatic  1.395  0.020  1.395
 KFS  C07  C19   aromatic  1.392  0.020  1.392
 KFS  C06  C04   aromatic  1.383  0.020  1.383
 KFS  C19  C20   aromatic  1.382  0.020  1.382
 KFS  C04  C05   single    1.497  0.020  1.497
 KFS  C04  C03   aromatic  1.406  0.020  1.406
 KFS  C20  C03   aromatic  1.393  0.020  1.393
 KFS  C03  C02   single    1.424  0.020  1.424
 KFS  C02  N01   triple    1.153  0.020  1.153
 KFS  C10  H101  single    0.930  0.020  1.080
 KFS  C13  H132  single    0.970  0.020  1.090
 KFS  C13  H131  single    0.970  0.020  1.090
 KFS  C17  H171  single    0.930  0.020  1.080
 KFS  C20  H201  single    0.930  0.020  1.080
 KFS  C05  H053  single    0.970  0.020  1.090
 KFS  C05  H051  single    0.970  0.020  1.090
 KFS  C05  H052  single    0.970  0.020  1.090
 KFS  C06  H061  single    0.930  0.020  1.080
 KFS  C11  H111  single    0.930  0.020  1.080
 KFS  C18  H181  single    0.930  0.020  1.080
 KFS  C19  H191  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
 KFS  H101  C10  C11   120.56  3.000
 KFS  H101  C10  C09   120.31  3.000
 KFS  C11   C10  C09   119.13  3.000
 KFS  H131  C13  H132  107.43  3.000
 KFS  H131  C13  C14   110.50  3.000
 KFS  H132  C13  C14   108.37  3.000
 KFS  H131  C13  C12   109.85  3.000
 KFS  H132  C13  C12   109.49  3.000
 KFS  C14   C13  C12   111.12  3.000
 KFS  H171  C17  C18   119.11  3.000
 KFS  H171  C17  C12   119.57  3.000
 KFS  C18   C17  C12   121.32  3.000
 KFS  H201  C20  C19   119.39  3.000
 KFS  H201  C20  C03   119.82  3.000
 KFS  C19   C20  C03   120.79  3.000
 KFS  C04   C03  C02   119.98  3.000
 KFS  C02   C03  C20   119.34  3.000
 KFS  C04   C03  C20   120.68  3.000
 KFS  C06   C04  C05   120.91  3.000
 KFS  C05   C04  C03   121.05  3.000
 KFS  C06   C04  C03   118.04  3.000
 KFS  H052  C05  H051  107.99  3.000
 KFS  H052  C05  H053  107.94  3.000
 KFS  H051  C05  H053  107.18  3.000
 KFS  H052  C05  C04   111.12  3.000
 KFS  H051  C05  C04   111.19  3.000
 KFS  H053  C05  C04   111.25  3.000
 KFS  H061  C06  C07   119.11  3.000
 KFS  H061  C06  C04   119.70  3.000
 KFS  C07   C06  C04   121.19  3.000
 KFS  O08   C07  C19   123.78  3.000
 KFS  C19   C07  C06   120.48  3.000
 KFS  O08   C07  C06   115.74  3.000
 KFS  O08   C09  C18   119.53  3.000
 KFS  C18   C09  C10   120.80  3.000
 KFS  O08   C09  C10   119.63  3.000
 KFS  H111  C11  C12   119.49  3.000
 KFS  H111  C11  C10   119.02  3.000
 KFS  C12   C11  C10   121.49  3.000
 KFS  C11   C12  C17   117.97  3.000
 KFS  C17   C12  C13   121.40  3.000
 KFS  C11   C12  C13   120.60  3.000
 KFS  O16   C14  O15   127.65  3.000
 KFS  O16   C14  C13   115.61  3.000
 KFS  O15   C14  C13   116.74  3.000
 KFS  H181  C18  C09   120.14  3.000
 KFS  H181  C18  C17   120.56  3.000
 KFS  C09   C18  C17   119.30  3.000
 KFS  H191  C19  C07   121.63  3.000
 KFS  H191  C19  C20   119.55  3.000
 KFS  C07   C19  C20   118.82  3.000
 KFS  C09   O08  C07   119.48  3.000
 KFS  N01   C02  C03   180.00  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
 KFS  CONST_01  C17   C12  C11  C10     0.00   0.0  0
 KFS  CONST_02  C17   C18  C09  C10     0.00   0.0  0
 KFS  CONST_03  C06   C07  C19  C20     0.00   0.0  0
 KFS  CONST_04  C06   C04  C03  C20     0.00   0.0  0
 KFS  CONST_05  C07   C06  C04  C03     0.00   0.0  0
 KFS  CONST_06  C07   C19  C20  C03     0.00   0.0  0
 KFS  CONST_07  C19   C07  C06  C04     0.00   0.0  0
 KFS  CONST_08  C19   C20  C03  C04     0.00   0.0  0
 KFS  CONST_09  C12   C11  C10  C09     0.00   0.0  0
 KFS  CONST_10  C12   C17  C18  C09     0.00   0.0  0
 KFS  CONST_11  C18   C09  C10  C11     0.00   0.0  0
 KFS  CONST_12  C18   C17  C12  C11     0.00   0.0  0
 KFS  CONST_13  C13   C12  C11  C10   180.00   0.0  0
 KFS  CONST_14  C18   C17  C12  C13   180.00   0.0  0
 KFS  CONST_15  O08   C09  C18  C17   180.00   0.0  0
 KFS  CONST_16  O08   C07  C19  C20   180.00   0.0  0
 KFS  CONST_17  C05   C04  C03  C20   180.00   0.0  0
 KFS  CONST_18  C06   C04  C03  C02   180.00   0.0  0
 KFS  CONST_19  C19   C20  C03  C02   180.00   0.0  0
 KFS  CONST_20  O08   C07  C06  C04   180.00   0.0  0
 KFS  CONST_21  C07   C06  C04  C05   180.00   0.0  0
 KFS  CONST_22  O08   C09  C10  C11   180.00   0.0  0
 KFS  CONST_23  H181  C18  C09  C10   180.00   0.0  0
 KFS  CONST_24  H111  C11  C12  C17   180.00   0.0  0
 KFS  CONST_25  H061  C06  C04  C03   180.00   0.0  0
 KFS  CONST_26  H191  C19  C20  C03   180.00   0.0  0
 KFS  CONST_27  H201  C20  C03  C04   180.00   0.0  0
 KFS  CONST_28  H171  C17  C18  C09   180.00   0.0  0
 KFS  CONST_29  H101  C10  C11  C12   180.00   0.0  0
 KFS  Var_01    C18   C09  O08  C07    90.30  30.0  2
 KFS  Var_02    C19   C07  O08  C09     0.81  30.0  2
 KFS  Var_03    C14   C13  C12  C17   -83.10  30.0  2
 KFS  Var_04    H053  C05  C04  C03   -59.49  30.0  2
 KFS  Var_05    O15   C14  C13  C12  -118.19  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
 KFS  plan-1  C20   0.020
 KFS  plan-1  C03   0.020
 KFS  plan-1  C04   0.020
 KFS  plan-1  C05   0.020
 KFS  plan-1  C06   0.020
 KFS  plan-1  C07   0.020
 KFS  plan-1  C19   0.020
 KFS  plan-1  N01   0.020
 KFS  plan-1  O08   0.020
 KFS  plan-1  H201  0.020
 KFS  plan-1  H061  0.020
 KFS  plan-1  H191  0.020
 KFS  plan-1  C02   0.020
 KFS  plan-2  C10   0.020
 KFS  plan-2  C13   0.020
 KFS  plan-2  C17   0.020
 KFS  plan-2  C09   0.020
 KFS  plan-2  C11   0.020
 KFS  plan-2  C12   0.020
 KFS  plan-2  C18   0.020
 KFS  plan-2  O08   0.020
 KFS  plan-2  H101  0.020
 KFS  plan-2  H171  0.020
 KFS  plan-2  H111  0.020
 KFS  plan-2  H181  0.020
 KFS  plan-3  C13   0.020
 KFS  plan-3  C14   0.020
 KFS  plan-3  O15   0.020
 KFS  plan-3  O16   0.020

