# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 07:02:05 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 2-[(2',3',4'-trifluorobiphenyl-2-yl)oxy]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOc1ccccc1c2ccc(F)c(F)c2F
#
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
 TF5  TF5  2-[(2',3',4'-trifluorobiphenyl-2-yl)oxy]ethanol  ligand  30  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TF5
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
 TF5  C10   C  CR16  0  -0.410  5.1051  -4.5289   3.2953
 TF5  C17   C  CH2   0  -0.196  2.1124   0.2377   6.1345
 TF5  C16   C  CH2   0  -0.220  1.4933   0.1450   4.7591
 TF5  C8    C  CR6   0   0.281  6.0578  -2.4457   4.0081
 TF5  C7    C  CR6   0   0.410  5.0419  -1.7669   3.3623
 TF5  C5    C  CR16  0  -0.243  0.8915  -0.4257   0.6225
 TF5  C4    C  CR16  0  -0.380  1.0495  -0.2223   1.9879
 TF5  C3    C  CR6   0   0.384  2.0830  -0.8582   2.6699
 TF5  C2    C  CR6   0  -0.036  2.9594  -1.7070   1.9762
 TF5  C     C  CR16  0  -0.272  1.7480  -1.2634  -0.0725
 TF5  F13   F  F     0  -0.296  7.0127  -1.7720   4.6472
 TF5  F     F  F     0  -0.295  5.0722  -0.4325   3.3921
 TF5  C9    C  CR6   0   0.401  6.0824  -3.8281   3.9693
 TF5  F14   F  F     0  -0.299  7.0740  -4.4638   4.5948
 TF5  C11   C  CR16  0  -0.273  4.0913  -3.8267   2.6610
 TF5  C6    C  CR6   0  -0.142  4.0330  -2.4347   2.6846
 TF5  C1    C  CR16  0  -0.272  2.7740  -1.9001   0.6129
 TF5  O20   O  OH1   0  -0.661  3.3620   0.8862   6.1367
 TF5  H10   H  HCR6  0   0.299  5.1338  -5.6097   3.2715
 TF5  H171  H  HCH2  0   0.212  2.1701  -0.7647   6.5774
 TF5  H172  H  HCH2  0   0.237  1.4428   0.8271   6.7630
 TF5  H161  H  HCH2  0   0.234  1.4558   1.1374   4.2975
 TF5  H162  H  HCH2  0   0.234  0.4687  -0.2342   4.8367
 TF5  H5    H  HCR6  0   0.263  0.0838   0.0767   0.1065
 TF5  H4    H  HCR6  0   0.284  0.3546   0.4246   2.5056
 TF5  H     H  HCR6  0   0.257  1.6236  -1.4217  -1.1351
 TF5  H11   H  HCR6  0   0.281  3.3157  -4.3742   2.1430
 TF5  H1    H  HCR6  0   0.260  3.4540  -2.5531   0.0799
 TF5  HO20  H  HOH1  0   0.439  3.9609   0.3940   5.5681
 TF5  O     O  O2    0  -0.478  2.2979  -0.7377   3.9907

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
 TF5  C10  C11   aromatic  1.387  0.020  1.387
 TF5  C10  C9    aromatic  1.379  0.020  1.379
 TF5  C10  H10   single    0.930  0.020  1.080
 TF5  C17  C16   single    1.511  0.020  1.511
 TF5  C17  O20   single    1.408  0.020  1.408
 TF5  C17  H171  single    0.970  0.020  1.090
 TF5  C17  H172  single    0.970  0.020  1.090
 TF5  C16  O     single    1.420  0.020  1.420
 TF5  C16  H161  single    0.970  0.020  1.090
 TF5  C16  H162  single    0.970  0.020  1.090
 TF5  C8   C9    aromatic  1.383  0.020  1.383
 TF5  C8   C7    aromatic  1.382  0.020  1.382
 TF5  C8   F13   single    1.332  0.020  1.332
 TF5  C7   C6    aromatic  1.387  0.020  1.387
 TF5  C7   F     single    1.335  0.020  1.335
 TF5  C5   C4    aromatic  1.389  0.020  1.389
 TF5  C5   C     aromatic  1.385  0.020  1.385
 TF5  C5   H5    single    0.930  0.020  1.080
 TF5  C4   C3    aromatic  1.392  0.020  1.392
 TF5  C4   H4    single    0.930  0.020  1.080
 TF5  C3   O     single    1.344  0.020  1.344
 TF5  C3   C2    aromatic  1.403  0.020  1.403
 TF5  C2   C1    aromatic  1.389  0.020  1.389
 TF5  C2   C6    single    1.478  0.020  1.478
 TF5  C    C1    aromatic  1.388  0.020  1.388
 TF5  C    H     single    0.930  0.020  1.080
 TF5  C9   F14   single    1.334  0.020  1.334
 TF5  C11  C6    aromatic  1.393  0.020  1.393
 TF5  C11  H11   single    0.930  0.020  1.080
 TF5  C1   H1    single    0.930  0.020  1.080
 TF5  O20  HO20  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
 TF5  H10   C10  C11   121.03  3.000
 TF5  H10   C10  C9    120.00  3.000
 TF5  C11   C10  C9    118.98  3.000
 TF5  H172  C17  H171  107.05  3.000
 TF5  H172  C17  O20   107.15  3.000
 TF5  H171  C17  O20   111.93  3.000
 TF5  H172  C17  C16   107.82  3.000
 TF5  H171  C17  C16   109.44  3.000
 TF5  O20   C17  C16   113.16  3.000
 TF5  H162  C16  H161  108.15  3.000
 TF5  H162  C16  O     110.68  3.000
 TF5  H161  C16  O     110.77  3.000
 TF5  H162  C16  C17   109.87  3.000
 TF5  H161  C16  C17   110.00  3.000
 TF5  O     C16  C17   107.37  3.000
 TF5  C9    C8   F13   120.41  3.000
 TF5  F13   C8   C7    120.18  3.000
 TF5  C9    C8   C7    119.40  3.000
 TF5  C6    C7   F     120.57  3.000
 TF5  F     C7   C8    117.64  3.000
 TF5  C6    C7   C8    121.78  3.000
 TF5  H5    C5   C     120.20  3.000
 TF5  H5    C5   C4    119.05  3.000
 TF5  C     C5   C4    120.75  3.000
 TF5  H4    C4   C3    121.05  3.000
 TF5  H4    C4   C5    119.01  3.000
 TF5  C3    C4   C5    119.94  3.000
 TF5  O     C3   C2    116.12  3.000
 TF5  C2    C3   C4    119.85  3.000
 TF5  O     C3   C4    124.02  3.000
 TF5  C1    C2   C6    119.92  3.000
 TF5  C6    C2   C3    120.96  3.000
 TF5  C1    C2   C3    119.06  3.000
 TF5  H     C    C1    120.19  3.000
 TF5  H     C    C5    120.69  3.000
 TF5  C1    C    C5    119.11  3.000
 TF5  F14   C9   C8    118.46  3.000
 TF5  F14   C9   C10   120.94  3.000
 TF5  C8    C9   C10   120.61  3.000
 TF5  H11   C11  C6    118.93  3.000
 TF5  H11   C11  C10   119.14  3.000
 TF5  C6    C11  C10   121.92  3.000
 TF5  C11   C6   C2    120.94  3.000
 TF5  C11   C6   C7    117.31  3.000
 TF5  C2    C6   C7    121.72  3.000
 TF5  H1    C1   C     119.84  3.000
 TF5  H1    C1   C2    118.88  3.000
 TF5  C     C1   C2    121.29  3.000
 TF5  HO20  O20  C17   108.43  3.000
 TF5  C3    O    C16   119.81  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
 TF5  CONST_01  C7    C6   C11  C10    0.00   0.0  0
 TF5  CONST_02  C2    C6   C11  C10  180.00   0.0  0
 TF5  CONST_03  C7    C8   C9   C10    0.00   0.0  0
 TF5  CONST_04  C11   C10  C9   C8     0.00   0.0  0
 TF5  CONST_05  C2    C6   C7   C8   180.00   0.0  0
 TF5  CONST_06  C11   C6   C7   C8     0.00   0.0  0
 TF5  CONST_09  C2    C3   C4   C5     0.00   0.0  0
 TF5  CONST_10  C2    C1   C    C5     0.00   0.0  0
 TF5  CONST_11  C1    C    C5   C4     0.00   0.0  0
 TF5  CONST_12  C1    C2   C3   C4     0.00   0.0  0
 TF5  CONST_13  C6    C2   C3   C4   180.00   0.0  0
 TF5  CONST_14  C     C5   C4   C3     0.00   0.0  0
 TF5  CONST_15  C     C1   C2   C3     0.00   0.0  0
 TF5  CONST_17  C6    C2   C1   C    180.00   0.0  0
 TF5  CONST_18  C6    C11  C10  C9     0.00   0.0  0
 TF5  CONST_19  C6    C7   C8   C9     0.00   0.0  0
 TF5  CONST_21  F13   C8   C9   C10  180.00   0.0  0
 TF5  CONST_22  F14   C9   C8   C7   180.00   0.0  0
 TF5  CONST_23  O     C3   C4   C5   180.00   0.0  0
 TF5  CONST_24  F     C7   C6   C2     0.00   0.0  0
 TF5  CONST_25  C1    C2   C3   O    180.00   0.0  0
 TF5  CONST_26  C6    C2   C3   O      0.00   0.0  0
 TF5  CONST_27  C6    C7   C8   F13  180.00   0.0  0
 TF5  CONST_28  C9    C8   C7   F    180.00   0.0  0
 TF5  CONST_29  C11   C6   C7   F    180.00   0.0  0
 TF5  CONST_30  C11   C10  C9   F14  180.00   0.0  0
 TF5  CONST_31  H10   C10  C9   C8   180.00   0.0  0
 TF5  CONST_32  H11   C11  C6   C7   180.00   0.0  0
 TF5  CONST_33  H1    C1   C    C5   180.00   0.0  0
 TF5  CONST_34  H     C    C5   C4   180.00   0.0  0
 TF5  CONST_35  H5    C5   C4   C3   180.00   0.0  0
 TF5  CONST_36  H4    C4   C3   C2   180.00   0.0  0
 TF5  Var_01    C4    C3   O    C16   -3.99  30.0  1
 TF5  Var_02    H161  C16  O    C3   -50.62  30.0  1
 TF5  Var_03    O20   C17  C16  O     67.69  30.0  2

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
 TF5  plan-1  C10  0.020
 TF5  plan-1  C8   0.020
 TF5  plan-1  C7   0.020
 TF5  plan-1  C2   0.020
 TF5  plan-1  F13  0.020
 TF5  plan-1  F    0.020
 TF5  plan-1  C9   0.020
 TF5  plan-1  F14  0.020
 TF5  plan-1  C11  0.020
 TF5  plan-1  C6   0.020
 TF5  plan-1  H10  0.020
 TF5  plan-1  H11  0.020
 TF5  plan-2  C5   0.020
 TF5  plan-2  C4   0.020
 TF5  plan-2  C3   0.020
 TF5  plan-2  C2   0.020
 TF5  plan-2  C    0.020
 TF5  plan-2  C6   0.020
 TF5  plan-2  C1   0.020
 TF5  plan-2  H5   0.020
 TF5  plan-2  H4   0.020
 TF5  plan-2  H    0.020
 TF5  plan-2  H1   0.020
 TF5  plan-2  O    0.020

