# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:29:32 2021
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1ccc(O)cc1)c2ccc(O)c(F)c2
#
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
 CW6  CW6  2-fluoranyl-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol  ligand  33  18  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CW6
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
 CW6  F18  F  F     0  -0.318  3.8093  -18.6682  2.4342
 CW6  C7   C  CR6   0   0.486  3.0944  -17.7696  3.1336
 CW6  C6   C  CR16  0  -0.447  3.2434  -17.6925  4.4961
 CW6  C1   C  CR6   0   0.171  2.5134  -16.7613  5.2406
 CW6  C10  C  CR16  0  -0.341  1.6432  -15.9294  4.5513
 CW6  C9   C  CR16  0  -0.355  1.4989  -16.0136  3.1686
 CW6  C8   C  CR6   0   0.185  2.2236  -16.9369  2.4325
 CW6  O1   O  OH1   0  -0.625  2.1483  -17.0804  1.0966
 CW6  C2   C  CT    0  -0.207  2.6888  -16.7331  6.7564
 CW6  C5   C  CH3   0  -0.660  1.9491  -15.5555  7.4034
 CW6  C3   C  CH3   0  -0.660  2.0900  -18.0280  7.3206
 CW6  C4   C  CR6   0   0.152  4.1739  -16.5920  7.0797
 CW6  C11  C  CR16  0  -0.275  4.9072  -15.5582  6.4921
 CW6  C12  C  CR16  0  -0.324  6.2464  -15.3590  6.7708
 CW6  C13  C  CR6   0   0.335  6.9045  -16.2061  7.6620
 CW6  O2   O  OH1   0  -0.636  8.2130  -15.9777  7.9015
 CW6  C14  C  CR16  0  -0.367  6.1955  -17.2410  8.2572
 CW6  C15  C  CR16  0  -0.324  4.8476  -17.4240  7.9646
 CW6  H1   H  HCR6  0   0.269  3.9457  -18.3608  4.9811
 CW6  H2   H  HCR6  0   0.257  1.0551  -15.1881  5.0743
 CW6  H3   H  HCR6  0   0.278  0.8135  -15.3445  2.6609
 CW6  H4   H  HOH1  0   0.478  1.5160  -16.4508  0.7324
 CW6  H5   H  HCH3  0   0.246  2.1223  -15.5643  8.4801
 CW6  H6   H  HCH3  0   0.237  2.2885  -14.5925  7.0200
 CW6  H7   H  HCH3  0   0.233  0.8711  -15.6238  7.2469
 CW6  H8   H  HCH3  0   0.234  2.1394  -18.0494  8.4107
 CW6  H9   H  HCH3  0   0.246  1.0385  -18.0996  7.0408
 CW6  H10  H  HCH3  0   0.237  2.5967  -18.9167  6.9420
 CW6  H11  H  HCR6  0   0.247  4.4218  -14.8902  5.7896
 CW6  H12  H  HCR6  0   0.259  6.7892  -14.5501  6.2972
 CW6  H13  H  HOH1  0   0.472  8.5529  -16.6192  8.5348
 CW6  H14  H  HCR6  0   0.266  6.6881  -17.9141  8.9507
 CW6  H15  H  HCR6  0   0.252  4.3351  -18.2435  8.4502

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
 CW6  O1   C8   single    1.346  0.020  1.346
 CW6  C8   C7   aromatic  1.394  0.020  1.394
 CW6  C8   C9   aromatic  1.386  0.020  1.386
 CW6  F18  C7   single    1.345  0.020  1.345
 CW6  C7   C6   aromatic  1.373  0.020  1.373
 CW6  C9   C10  aromatic  1.393  0.020  1.393
 CW6  C6   C1   aromatic  1.398  0.020  1.398
 CW6  C10  C1   aromatic  1.387  0.020  1.387
 CW6  C1   C2   single    1.526  0.020  1.526
 CW6  C11  C12  aromatic  1.382  0.020  1.382
 CW6  C11  C4   aromatic  1.397  0.020  1.397
 CW6  C2   C4   single    1.526  0.020  1.526
 CW6  C2   C3   single    1.534  0.020  1.534
 CW6  C2   C5   single    1.534  0.020  1.534
 CW6  C12  C13  aromatic  1.395  0.020  1.395
 CW6  C4   C15  aromatic  1.389  0.020  1.389
 CW6  C13  O2   single    1.350  0.020  1.350
 CW6  C13  C14  aromatic  1.388  0.020  1.388
 CW6  C15  C14  aromatic  1.391  0.020  1.391
 CW6  C6   H1   single    0.930  0.020  1.080
 CW6  C10  H2   single    0.930  0.020  1.080
 CW6  C9   H3   single    0.930  0.020  1.080
 CW6  O1   H4   single    0.850  0.020  0.980
 CW6  C5   H5   single    0.970  0.020  1.090
 CW6  C5   H6   single    0.970  0.020  1.090
 CW6  C5   H7   single    0.970  0.020  1.090
 CW6  C3   H8   single    0.970  0.020  1.090
 CW6  C3   H9   single    0.970  0.020  1.090
 CW6  C3   H10  single    0.970  0.020  1.090
 CW6  C11  H11  single    0.930  0.020  1.080
 CW6  C12  H12  single    0.930  0.020  1.080
 CW6  O2   H13  single    0.850  0.020  0.980
 CW6  C14  H14  single    0.930  0.020  1.080
 CW6  C15  H15  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
 CW6  C8   C7   C6   122.24  3.000
 CW6  C6   C7   F18  119.75  3.000
 CW6  C8   C7   F18  118.02  3.000
 CW6  H1   C6   C1   120.71  3.000
 CW6  H1   C6   C7   118.67  3.000
 CW6  C1   C6   C7   120.62  3.000
 CW6  C2   C1   C10  123.68  3.000
 CW6  C2   C1   C6   118.77  3.000
 CW6  C10  C1   C6   117.54  3.000
 CW6  H2   C10  C9   117.73  3.000
 CW6  H2   C10  C1   120.80  3.000
 CW6  C9   C10  C1   121.47  3.000
 CW6  H3   C9   C8   119.55  3.000
 CW6  H3   C9   C10  119.55  3.000
 CW6  C8   C9   C10  120.91  3.000
 CW6  O1   C8   C9   124.70  3.000
 CW6  C9   C8   C7   117.23  3.000
 CW6  O1   C8   C7   118.07  3.000
 CW6  H4   O1   C8   110.01  3.000
 CW6  C4   C2   C3   112.33  3.000
 CW6  C3   C2   C5   107.74  3.000
 CW6  C4   C2   C5   107.99  3.000
 CW6  C5   C2   C1   112.19  3.000
 CW6  C3   C2   C1   107.75  3.000
 CW6  C4   C2   C1   108.89  3.000
 CW6  H7   C5   H6   108.19  3.000
 CW6  H7   C5   H5   107.34  3.000
 CW6  H6   C5   H5   107.75  3.000
 CW6  H7   C5   C2   111.58  3.000
 CW6  H6   C5   C2   112.30  3.000
 CW6  H5   C5   C2   109.49  3.000
 CW6  H10  C3   H9   107.78  3.000
 CW6  H10  C3   H8   108.04  3.000
 CW6  H9   C3   H8   107.37  3.000
 CW6  H10  C3   C2   112.25  3.000
 CW6  H9   C3   C2   109.72  3.000
 CW6  H8   C3   C2   111.49  3.000
 CW6  C15  C4   C11  117.17  3.000
 CW6  C15  C4   C2   123.46  3.000
 CW6  C11  C4   C2   119.34  3.000
 CW6  H11  C11  C12  118.40  3.000
 CW6  H11  C11  C4   119.57  3.000
 CW6  C12  C11  C4   122.03  3.000
 CW6  H12  C12  C13  119.78  3.000
 CW6  H12  C12  C11  120.33  3.000
 CW6  C13  C12  C11  119.89  3.000
 CW6  C14  C13  O2   123.03  3.000
 CW6  C14  C13  C12  119.07  3.000
 CW6  O2   C13  C12  117.91  3.000
 CW6  H13  O2   C13  110.24  3.000
 CW6  H14  C14  C15  119.52  3.000
 CW6  H14  C14  C13  120.32  3.000
 CW6  C15  C14  C13  120.16  3.000
 CW6  H15  C15  C14  117.66  3.000
 CW6  H15  C15  C4   120.67  3.000
 CW6  C14  C15  C4   121.67  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
 CW6  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 CW6  CONST_02  C10  C1   C6   C7      0.00   0.0  0
 CW6  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 CW6  CONST_04  C9   C10  C1   C6      0.00   0.0  0
 CW6  CONST_05  C8   C7   C6   C1      0.00   0.0  0
 CW6  CONST_06  C8   C9   C10  C1      0.00   0.0  0
 CW6  CONST_07  C13  C12  C11  C4      0.00   0.0  0
 CW6  CONST_08  C13  C14  C15  C4      0.00   0.0  0
 CW6  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 CW6  CONST_10  C14  C15  C4   C11     0.00   0.0  0
 CW6  CONST_11  C15  C4   C11  C12     0.00   0.0  0
 CW6  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 CW6  CONST_13  C9   C8   C7   F18   180.00   0.0  0
 CW6  CONST_14  C1   C6   C7   F18   180.00   0.0  0
 CW6  CONST_15  C2   C1   C6   C7    180.00   0.0  0
 CW6  CONST_16  O1   C8   C7   C6    180.00   0.0  0
 CW6  CONST_17  O1   C8   C9   C10   180.00   0.0  0
 CW6  CONST_18  C2   C1   C10  C9    180.00   0.0  0
 CW6  CONST_19  C12  C11  C4   C2    180.00   0.0  0
 CW6  CONST_20  C14  C15  C4   C2    180.00   0.0  0
 CW6  CONST_21  O2   C13  C12  C11   180.00   0.0  0
 CW6  CONST_22  C15  C14  C13  O2    180.00   0.0  0
 CW6  CONST_23  H3   C9   C8   C7    180.00   0.0  0
 CW6  CONST_24  H2   C10  C1   C6    180.00   0.0  0
 CW6  CONST_25  H1   C6   C1   C10   180.00   0.0  0
 CW6  CONST_26  H12  C12  C11  C4    180.00   0.0  0
 CW6  CONST_27  H14  C14  C15  C4    180.00   0.0  0
 CW6  CONST_28  H15  C15  C4   C11   180.00   0.0  0
 CW6  CONST_29  H11  C11  C12  C13   180.00   0.0  0
 CW6  Var_01    C4   C2   C1   C6     53.83  30.0  2
 CW6  Var_02    C11  C4   C2   C1     52.46  30.0  2
 CW6  Var_03    H8   C3   C2   C1   -177.22  30.0  3
 CW6  Var_04    H5   C5   C2   C1   -178.70  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
 CW6  plan-1  F18  0.020
 CW6  plan-1  C7   0.020
 CW6  plan-1  C6   0.020
 CW6  plan-1  C1   0.020
 CW6  plan-1  C10  0.020
 CW6  plan-1  C9   0.020
 CW6  plan-1  C8   0.020
 CW6  plan-1  O1   0.020
 CW6  plan-1  C2   0.020
 CW6  plan-1  H1   0.020
 CW6  plan-1  H2   0.020
 CW6  plan-1  H3   0.020
 CW6  plan-2  C2   0.020
 CW6  plan-2  C4   0.020
 CW6  plan-2  C11  0.020
 CW6  plan-2  C12  0.020
 CW6  plan-2  C13  0.020
 CW6  plan-2  O2   0.020
 CW6  plan-2  C14  0.020
 CW6  plan-2  C15  0.020
 CW6  plan-2  H11  0.020
 CW6  plan-2  H12  0.020
 CW6  plan-2  H14  0.020
 CW6  plan-2  H15  0.020

