# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:00:28 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 4-(4-hydroxyphenyl)sulfanylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Sc2ccc(O)cc2)cc1
#
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
 A8K  A8K  4-(4-hydroxyphenyl)sulfanylphenol  ligand  25  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8K
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
 A8K  C11  C  CR16  0  -0.305   2.5229  -1.4878  -0.6950
 A8K  C10  C  CR16  0  -0.183   1.4508  -0.6696  -0.9978
 A8K  C9   C  CR16  0  -0.183  -1.4941   0.3002   0.9416
 A8K  C8   C  CR16  0  -0.308  -2.5987  -0.4299   1.3363
 A8K  C7   C  CR6   0   0.363  -3.6047  -0.7272   0.4146
 A8K  C4   C  CR6   0  -0.159  -1.3597   0.7305  -0.3772
 A8K  C5   C  CR16  0  -0.216  -2.3594   0.4269  -1.2919
 A8K  C6   C  CR16  0  -0.349  -3.4813  -0.2913  -0.9009
 A8K  C3   C  CR6   0  -0.155   1.3884   0.6328  -0.5049
 A8K  C2   C  CR16  0  -0.218   2.4339   1.1092   0.2761
 A8K  C1   C  CR16  0  -0.351   3.5242   0.3011   0.5672
 A8K  S    S  S2    0   0.028   0.0295   1.7052  -0.8861
 A8K  C    C  CR6   0   0.358   3.5697  -1.0059   0.0922
 A8K  O    O  OH1   0  -0.605   4.5861  -1.8460   0.3640
 A8K  H1   H  HCR6  0   0.255   2.5547  -2.5036  -1.0687
 A8K  H2   H  HCR6  0   0.251   0.6494  -1.0554  -1.6139
 A8K  H3   H  HCR6  0   0.253  -0.7247   0.5312   1.6680
 A8K  H4   H  HCR6  0   0.257  -2.6907  -0.7674   2.3610
 A8K  H5   H  HCR6  0   0.250  -2.2662   0.7447  -2.3225
 A8K  H6   H  HCR6  0   0.241  -4.2499  -0.5219  -1.6298
 A8K  H7   H  HCR6  0   0.251   2.3971   2.1140   0.6772
 A8K  H8   H  HCR6  0   0.242   4.3260   0.6889   1.1839
 A8K  H9   H  HOH1  0   0.445  -5.2860  -1.5918   0.1365
 A8K  H10  H  HOH1  0   0.443   5.2383  -1.4134   0.9260
 A8K  O1   O  OH1   0  -0.605  -4.6597  -1.4387   0.8532

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
 A8K  O1   C7   single    1.346  0.020  1.346
 A8K  C7   C6   aromatic  1.391  0.020  1.391
 A8K  C7   C8   aromatic  1.396  0.020  1.396
 A8K  C6   C5   aromatic  1.388  0.020  1.388
 A8K  C8   C9   aromatic  1.382  0.020  1.382
 A8K  C5   C4   aromatic  1.389  0.020  1.389
 A8K  C9   C4   aromatic  1.394  0.020  1.394
 A8K  C4   S    single    1.772  0.020  1.772
 A8K  S    C3   single    1.773  0.020  1.773
 A8K  C3   C10  aromatic  1.394  0.020  1.394
 A8K  C3   C2   aromatic  1.389  0.020  1.389
 A8K  C10  C11  aromatic  1.382  0.020  1.382
 A8K  C2   C1   aromatic  1.388  0.020  1.388
 A8K  C11  C    aromatic  1.396  0.020  1.396
 A8K  C1   C    aromatic  1.391  0.020  1.391
 A8K  C    O    single    1.346  0.020  1.346
 A8K  C11  H1   single    0.930  0.020  1.080
 A8K  C10  H2   single    0.930  0.020  1.080
 A8K  C9   H3   single    0.930  0.020  1.080
 A8K  C8   H4   single    0.930  0.020  1.080
 A8K  C5   H5   single    0.930  0.020  1.080
 A8K  C6   H6   single    0.930  0.020  1.080
 A8K  C2   H7   single    0.930  0.020  1.080
 A8K  C1   H8   single    0.930  0.020  1.080
 A8K  O1   H9   single    0.850  0.020  0.980
 A8K  O    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
 A8K  H1   C11  C    119.77  3.000
 A8K  H1   C11  C10  120.17  3.000
 A8K  C    C11  C10  120.06  3.000
 A8K  H2   C10  C3   120.09  3.000
 A8K  H2   C10  C11  119.22  3.000
 A8K  C3   C10  C11  120.69  3.000
 A8K  H3   C9   C4   120.02  3.000
 A8K  H3   C9   C8   119.27  3.000
 A8K  C4   C9   C8   120.70  3.000
 A8K  H4   C8   C7   119.81  3.000
 A8K  H4   C8   C9   120.20  3.000
 A8K  C7   C8   C9   119.99  3.000
 A8K  O1   C7   C6   122.90  3.000
 A8K  C6   C7   C8   119.57  3.000
 A8K  O1   C7   C8   117.53  3.000
 A8K  S    C4   C5   119.71  3.000
 A8K  S    C4   C9   121.15  3.000
 A8K  C5   C4   C9   119.10  3.000
 A8K  H5   C5   C6   119.32  3.000
 A8K  H5   C5   C4   120.06  3.000
 A8K  C6   C5   C4   120.62  3.000
 A8K  H6   C6   C5   119.57  3.000
 A8K  H6   C6   C7   120.41  3.000
 A8K  C5   C6   C7   120.01  3.000
 A8K  S    C3   C2   119.37  3.000
 A8K  C2   C3   C10  119.05  3.000
 A8K  S    C3   C10  121.57  3.000
 A8K  H7   C2   C1   119.30  3.000
 A8K  H7   C2   C3   120.06  3.000
 A8K  C1   C2   C3   120.62  3.000
 A8K  H8   C1   C    120.42  3.000
 A8K  H8   C1   C2   119.49  3.000
 A8K  C    C1   C2   120.07  3.000
 A8K  C3   S    C4   101.92  3.000
 A8K  O    C    C1   122.81  3.000
 A8K  O    C    C11  117.69  3.000
 A8K  C1   C    C11  119.50  3.000
 A8K  H10  O    C    110.40  3.000
 A8K  H9   O1   C7   110.54  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
 A8K  CONST_01  C2  C3   C10  C11     0.00   0.0  0
 A8K  CONST_02  C2  C1   C    C11     0.00   0.0  0
 A8K  CONST_03  C1  C2   C3   C10     0.00   0.0  0
 A8K  CONST_04  C1  C    C11  C10     0.00   0.0  0
 A8K  CONST_05  C6  C7   C8   C9      0.00   0.0  0
 A8K  CONST_06  C6  C5   C4   C9      0.00   0.0  0
 A8K  CONST_07  C5  C6   C7   C8      0.00   0.0  0
 A8K  CONST_08  C5  C4   C9   C8      0.00   0.0  0
 A8K  CONST_09  C4  C5   C6   C7      0.00   0.0  0
 A8K  CONST_10  C4  C9   C8   C7      0.00   0.0  0
 A8K  CONST_11  C   C11  C10  C3      0.00   0.0  0
 A8K  CONST_12  C   C1   C2   C3      0.00   0.0  0
 A8K  CONST_13  S   C3   C10  C11   180.00   0.0  0
 A8K  CONST_14  O   C    C11  C10   180.00   0.0  0
 A8K  CONST_15  O1  C7   C8   C9    180.00   0.0  0
 A8K  CONST_16  S   C4   C9   C8    180.00   0.0  0
 A8K  CONST_17  O1  C7   C6   C5    180.00   0.0  0
 A8K  CONST_18  S   C4   C5   C6    180.00   0.0  0
 A8K  CONST_19  O   C    C1   C2    180.00   0.0  0
 A8K  CONST_20  S   C3   C2   C1    180.00   0.0  0
 A8K  CONST_21  H8  C1   C    C11   180.00   0.0  0
 A8K  CONST_22  H7  C2   C3   C10   180.00   0.0  0
 A8K  CONST_23  H5  C5   C4   C9    180.00   0.0  0
 A8K  CONST_24  H6  C6   C7   C8    180.00   0.0  0
 A8K  CONST_25  H3  C9   C8   C7    180.00   0.0  0
 A8K  CONST_26  H4  C8   C9   C4    180.00   0.0  0
 A8K  CONST_27  H1  C11  C10  C3    180.00   0.0  0
 A8K  CONST_28  H2  C10  C3   C2    180.00   0.0  0
 A8K  Var_01    C2  C3   S    C4   -127.24  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
 A8K  plan-1  C9   0.020
 A8K  plan-1  C8   0.020
 A8K  plan-1  C7   0.020
 A8K  plan-1  C4   0.020
 A8K  plan-1  C5   0.020
 A8K  plan-1  C6   0.020
 A8K  plan-1  S    0.020
 A8K  plan-1  H3   0.020
 A8K  plan-1  H4   0.020
 A8K  plan-1  H5   0.020
 A8K  plan-1  H6   0.020
 A8K  plan-1  O1   0.020
 A8K  plan-2  C11  0.020
 A8K  plan-2  C10  0.020
 A8K  plan-2  C3   0.020
 A8K  plan-2  C2   0.020
 A8K  plan-2  C1   0.020
 A8K  plan-2  S    0.020
 A8K  plan-2  C    0.020
 A8K  plan-2  O    0.020
 A8K  plan-2  H1   0.020
 A8K  plan-2  H2   0.020
 A8K  plan-2  H7   0.020
 A8K  plan-2  H8   0.020

