# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 15:13:04 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
#
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
 LFZ  LFZ  '2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid'  ligand  34  24  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LFZ
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
 LFZ  C2   C  CR6   0   0.138   4.0308   0.1817   0.6043
 LFZ  C4   C  CR16  0  -0.294   1.9639   1.1979  -0.1232
 LFZ  C5   C  CR16  0  -0.281   3.3030  -0.9143   1.0556
 LFZ  C6   C  CR16  0  -0.294   1.9247  -0.9574   0.9204
 LFZ  F5   F  F     0  -0.299  -4.2401  -2.3799  -0.7126
 LFZ  F3   F  F     0  -0.312  -2.7056  -3.3797   0.4176
 LFZ  F4   F  F     0  -0.311  -2.4286  -3.0209  -1.6816
 LFZ  C13  C  CR6   0  -0.148  -2.2688  -1.1712  -0.2441
 LFZ  C12  C  CR16  0  -0.353  -3.0251  -0.0177  -0.1005
 LFZ  C10  C  CR6   0  -0.147  -2.3767   1.1736   0.1878
 LFZ  C11  C  CT    0   1.062  -3.1437   2.4493   0.3612
 LFZ  F2   F  F     0  -0.311  -2.7525   3.3779  -0.5215
 LFZ  F1   F  F     0  -0.299  -4.4585   2.2851   0.2038
 LFZ  F    F  F     0  -0.311  -2.9535   2.9744   1.5787
 LFZ  C9   C  CR16  0  -0.333  -0.9976   1.2127   0.3323
 LFZ  C15  C  CR16  0  -0.333  -0.8889  -1.1366  -0.1058
 LFZ  C8   C  CR6   0   0.136  -0.2344   0.0576   0.1846
 LFZ  C7   C  CR6   0   0.077   1.2334   0.0992   0.3282
 LFZ  C3   C  CR16  0  -0.281   3.3420   1.2357   0.0136
 LFZ  C1   C  CH2   0  -0.691   5.5219   0.2237   0.7405
 LFZ  C    C  C     0   0.558   6.2278  -0.3727  -0.4527
 LFZ  O    O  O     0  -0.434   5.6822  -0.8463  -1.4158
 LFZ  O1   O  OH1   0  -0.592   7.5466  -0.3132  -0.3117
 LFZ  H1   H  HCR6  0   0.261   1.4596   2.0269  -0.6036
 LFZ  H2   H  HCR6  0   0.259   3.8147  -1.7435   1.5288
 LFZ  H3   H  HCR6  0   0.261   1.3840  -1.8138   1.3030
 LFZ  H4   H  HCR6  0   0.286  -4.0992  -0.0475  -0.2105
 LFZ  H5   H  HCR6  0   0.285  -0.5031   2.1435   0.5816
 LFZ  H6   H  HCR6  0   0.286  -0.3047  -2.0388  -0.2412
 LFZ  H7   H  HCR6  0   0.259   3.8863   2.0988  -0.3499
 LFZ  H8   H  HCH2  0   0.307   5.8732   1.2516   0.8673
 LFZ  H9   H  HCH2  0   0.307   5.8497  -0.3150   1.6339
 LFZ  H10  H  HOH1  0   0.482   7.9822  -0.6957  -1.0882
 LFZ  C14  C  CT    0   1.062  -2.9190  -2.4848  -0.5565

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
 LFZ  F3   C14  single    1.340  0.020  1.340
 LFZ  F5   C14  single    1.334  0.020  1.334
 LFZ  F4   C14  single    1.339  0.020  1.339
 LFZ  C14  C13  single    1.499  0.020  1.499
 LFZ  C13  C12  aromatic  1.387  0.020  1.387
 LFZ  C13  C15  aromatic  1.387  0.020  1.387
 LFZ  C12  C10  aromatic  1.387  0.020  1.387
 LFZ  C15  C8   aromatic  1.392  0.020  1.392
 LFZ  C10  C11  single    1.499  0.020  1.499
 LFZ  C10  C9   aromatic  1.387  0.020  1.387
 LFZ  F    C11  single    1.339  0.020  1.339
 LFZ  F2   C11  single    1.340  0.020  1.340
 LFZ  C8   C9   aromatic  1.392  0.020  1.392
 LFZ  C8   C7   single    1.475  0.020  1.475
 LFZ  C4   C7   aromatic  1.394  0.020  1.394
 LFZ  C4   C3   aromatic  1.385  0.020  1.385
 LFZ  C11  F1   single    1.334  0.020  1.334
 LFZ  C7   C6   aromatic  1.395  0.020  1.395
 LFZ  C3   C2   aromatic  1.391  0.020  1.391
 LFZ  O    C    double    1.204  0.020  1.204
 LFZ  C6   C5   aromatic  1.386  0.020  1.386
 LFZ  C2   C5   aromatic  1.391  0.020  1.391
 LFZ  C2   C1   single    1.498  0.020  1.498
 LFZ  C    O1   single    1.328  0.020  1.328
 LFZ  C    C1   single    1.509  0.020  1.509
 LFZ  C4   H1   single    0.930  0.020  1.080
 LFZ  C5   H2   single    0.930  0.020  1.080
 LFZ  C6   H3   single    0.930  0.020  1.080
 LFZ  C12  H4   single    0.930  0.020  1.080
 LFZ  C9   H5   single    0.930  0.020  1.080
 LFZ  C15  H6   single    0.930  0.020  1.080
 LFZ  C3   H7   single    0.930  0.020  1.080
 LFZ  C1   H8   single    0.970  0.020  1.090
 LFZ  C1   H9   single    0.970  0.020  1.090
 LFZ  O1   H10  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
 LFZ  C1   C2   C3   120.69  3.000
 LFZ  C1   C2   C5   120.90  3.000
 LFZ  C3   C2   C5   118.41  3.000
 LFZ  H1   C4   C3   119.10  3.000
 LFZ  H1   C4   C7   120.19  3.000
 LFZ  C3   C4   C7   120.71  3.000
 LFZ  H2   C5   C6   119.26  3.000
 LFZ  H2   C5   C2   119.85  3.000
 LFZ  C6   C5   C2   120.89  3.000
 LFZ  H3   C6   C7   120.12  3.000
 LFZ  H3   C6   C5   119.14  3.000
 LFZ  C7   C6   C5   120.73  3.000
 LFZ  C15  C13  C12  120.75  3.000
 LFZ  C15  C13  C14  118.31  3.000
 LFZ  C12  C13  C14  120.94  3.000
 LFZ  H4   C12  C10  120.66  3.000
 LFZ  H4   C12  C13  120.58  3.000
 LFZ  C10  C12  C13  118.76  3.000
 LFZ  C9   C10  C11  118.22  3.000
 LFZ  C9   C10  C12  120.71  3.000
 LFZ  C11  C10  C12  121.07  3.000
 LFZ  F    C11  F1   107.18  3.000
 LFZ  F1   C11  F2   107.18  3.000
 LFZ  F    C11  F2   106.60  3.000
 LFZ  F1   C11  C10  112.70  3.000
 LFZ  F2   C11  C10  111.37  3.000
 LFZ  F    C11  C10  111.48  3.000
 LFZ  H5   C9   C8   119.15  3.000
 LFZ  H5   C9   C10  120.13  3.000
 LFZ  C8   C9   C10  120.70  3.000
 LFZ  H6   C15  C8   119.13  3.000
 LFZ  H6   C15  C13  120.21  3.000
 LFZ  C8   C15  C13  120.65  3.000
 LFZ  C7   C8   C15  120.80  3.000
 LFZ  C7   C8   C9   120.77  3.000
 LFZ  C15  C8   C9   118.42  3.000
 LFZ  C8   C7   C6   120.87  3.000
 LFZ  C6   C7   C4   118.34  3.000
 LFZ  C8   C7   C4   120.79  3.000
 LFZ  H7   C3   C4   119.24  3.000
 LFZ  H7   C3   C2   119.84  3.000
 LFZ  C4   C3   C2   120.93  3.000
 LFZ  H9   C1   H8   105.79  3.000
 LFZ  H9   C1   C    108.12  3.000
 LFZ  H8   C1   C    108.23  3.000
 LFZ  H9   C1   C2   111.03  3.000
 LFZ  H8   C1   C2   110.90  3.000
 LFZ  C    C1   C2   112.50  3.000
 LFZ  O1   C    O    123.55  3.000
 LFZ  O1   C    C1   111.28  3.000
 LFZ  O    C    C1   125.17  3.000
 LFZ  H10  O1   C    110.10  3.000
 LFZ  C13  C14  F4   111.54  3.000
 LFZ  C13  C14  F3   111.39  3.000
 LFZ  F4   C14  F3   106.57  3.000
 LFZ  C13  C14  F5   112.64  3.000
 LFZ  F4   C14  F5   107.20  3.000
 LFZ  F3   C14  F5   107.18  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
 LFZ  CONST_01  C7   C4   C3   C2     0.00   0.0  0
 LFZ  CONST_02  C7   C6   C5   C2     0.00   0.0  0
 LFZ  CONST_05  C5   C6   C7   C4     0.00   0.0  0
 LFZ  CONST_06  C5   C2   C3   C4     0.00   0.0  0
 LFZ  CONST_07  C8   C7   C6   C5   180.00   0.0  0
 LFZ  CONST_10  C3   C4   C7   C6     0.00   0.0  0
 LFZ  CONST_11  C3   C2   C5   C6     0.00   0.0  0
 LFZ  CONST_12  C9   C10  C12  C13    0.00   0.0  0
 LFZ  CONST_13  C9   C8   C15  C13    0.00   0.0  0
 LFZ  CONST_14  C7   C8   C15  C13  180.00   0.0  0
 LFZ  CONST_15  C8   C15  C13  C12    0.00   0.0  0
 LFZ  CONST_16  C8   C9   C10  C12    0.00   0.0  0
 LFZ  CONST_17  C15  C13  C12  C10    0.00   0.0  0
 LFZ  CONST_18  C15  C8   C9   C10    0.00   0.0  0
 LFZ  CONST_19  C7   C8   C9   C10  180.00   0.0  0
 LFZ  CONST_20  C3   C4   C7   C8   180.00   0.0  0
 LFZ  CONST_21  C1   C2   C3   C4   180.00   0.0  0
 LFZ  CONST_22  C1   C2   C5   C6   180.00   0.0  0
 LFZ  CONST_23  C10  C12  C13  C14  180.00   0.0  0
 LFZ  CONST_24  C8   C15  C13  C14  180.00   0.0  0
 LFZ  CONST_25  C11  C10  C12  C13  180.00   0.0  0
 LFZ  CONST_26  C8   C9   C10  C11  180.00   0.0  0
 LFZ  CONST_27  H1   C4   C3   C2   180.00   0.0  0
 LFZ  CONST_28  H3   C6   C5   C2   180.00   0.0  0
 LFZ  CONST_29  H7   C3   C2   C5   180.00   0.0  0
 LFZ  CONST_30  H6   C15  C13  C12  180.00   0.0  0
 LFZ  CONST_31  H5   C9   C10  C12  180.00   0.0  0
 LFZ  CONST_32  H4   C12  C10  C9   180.00   0.0  0
 LFZ  CONST_33  H2   C5   C6   C7   180.00   0.0  0
 LFZ  CONST_34  H10  O1   C    C1   180.00   0.0  0
 LFZ  Var_01    C    C1   C2   C5    89.52  30.0  2
 LFZ  Var_02    C12  C13  C14  F5     2.09  30.0  2
 LFZ  Var_03    F    C11  C10  C12  120.39  30.0  2
 LFZ  Var_04    O    C    C1   C2    -0.57  30.0  1

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
 LFZ  plan-1  C2   0.020
 LFZ  plan-1  C4   0.020
 LFZ  plan-1  C5   0.020
 LFZ  plan-1  C6   0.020
 LFZ  plan-1  C8   0.020
 LFZ  plan-1  C7   0.020
 LFZ  plan-1  C3   0.020
 LFZ  plan-1  C1   0.020
 LFZ  plan-1  H1   0.020
 LFZ  plan-1  H2   0.020
 LFZ  plan-1  H3   0.020
 LFZ  plan-1  H7   0.020
 LFZ  plan-2  C13  0.020
 LFZ  plan-2  C12  0.020
 LFZ  plan-2  C10  0.020
 LFZ  plan-2  C11  0.020
 LFZ  plan-2  C9   0.020
 LFZ  plan-2  C15  0.020
 LFZ  plan-2  C8   0.020
 LFZ  plan-2  C7   0.020
 LFZ  plan-2  H4   0.020
 LFZ  plan-2  H5   0.020
 LFZ  plan-2  H6   0.020
 LFZ  plan-2  C14  0.020
 LFZ  plan-3  C1   0.020
 LFZ  plan-3  C    0.020
 LFZ  plan-3  O    0.020
 LFZ  plan-3  O1   0.020
 LFZ  plan-3  H10  0.020

