# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 14:53:48 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(4-hydroxyphenyl)-1-benzothiophene-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)c2sc3cc(O)ccc3c2
#
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
 ZTW  ZTW  2-(4-hydroxyphenyl)-1-benzothiophene-6-ol  ligand  27  17  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZTW
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
 ZTW  C1   C  CR16  0  -0.310  -1.7549   0.1682  -2.8914
 ZTW  C2   C  CR16  0  -0.381  -1.2325   0.0675  -4.1633
 ZTW  C3   C  CR6   0   0.351   0.1462  -0.1145  -4.3607
 ZTW  O3   O  OH1   0  -0.632   0.6809  -0.2184  -5.5936
 ZTW  C4   C  CR16  0  -0.372   1.0085  -0.1931  -3.2768
 ZTW  C5   C  CR56  0  -0.211   0.4652  -0.0898  -2.0025
 ZTW  S6   S  S2    0   0.199   1.3298  -0.1640  -0.5030
 ZTW  C7   C  CR5   0  -0.211  -0.1416   0.0582   0.4214
 ZTW  C8   C  CR6   0   0.116  -0.0869   0.0857   1.8804
 ZTW  C9   C  CR16  0  -0.305   1.0587   0.4981   2.5663
 ZTW  C10  C  CR16  0  -0.320   1.1023   0.5260   3.9484
 ZTW  C11  C  CR6   0   0.347  -0.0131   0.1422   4.6897
 ZTW  O11  O  OH1   0  -0.627   0.0749   0.1839   6.0314
 ZTW  C12  C  CR16  0  -0.364  -1.1646  -0.2707   4.0220
 ZTW  C13  C  CR16  0  -0.306  -1.1934  -0.3014   2.6392
 ZTW  C14  C  CR56  0   0.212  -0.9111   0.0886  -1.7794
 ZTW  C15  C  CR15  0  -0.273  -1.2262   0.1720  -0.3858
 ZTW  H1   H  HCR6  0   0.262  -2.8204   0.3056  -2.7570
 ZTW  H2   H  HCR6  0   0.275  -1.8932   0.1287  -5.0203
 ZTW  H3   H  HOH1  0   0.476  -0.0049  -0.1432  -6.2663
 ZTW  H4   H  HCR6  0   0.274   2.0717  -0.3300  -3.4300
 ZTW  H9   H  HCR6  0   0.256   1.9360   0.8220   2.0189
 ZTW  H10  H  HCR6  0   0.269   2.0012   0.8529   4.4555
 ZTW  H11  H  HOH1  0   0.476  -0.7484  -0.1162   6.4330
 ZTW  H12  H  HCR6  0   0.276  -2.0387  -0.5843   4.5812
 ZTW  H13  H  HCR6  0   0.261  -2.0912  -0.6524   2.1470
 ZTW  H15  H  HCR5  0   0.263  -2.2298   0.3343  -0.0162

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
 ZTW  C1   C2   aromatic  1.379  0.020  1.379
 ZTW  C1   C14  aromatic  1.398  0.020  1.398
 ZTW  C1   H1   single    0.930  0.020  1.080
 ZTW  C2   C3   aromatic  1.405  0.020  1.405
 ZTW  C2   H2   single    0.930  0.020  1.080
 ZTW  C3   O3   single    1.348  0.020  1.348
 ZTW  C3   C4   aromatic  1.387  0.020  1.387
 ZTW  O3   H3   single    0.850  0.020  0.980
 ZTW  C4   C5   aromatic  1.389  0.020  1.389
 ZTW  C4   H4   single    0.930  0.020  1.080
 ZTW  C5   S6   aromatic  1.732  0.020  1.732
 ZTW  C5   C14  aromatic  1.406  0.020  1.406
 ZTW  S6   C7   aromatic  1.752  0.020  1.752
 ZTW  C7   C8   single    1.460  0.020  1.460
 ZTW  C7   C15  aromatic  1.357  0.020  1.357
 ZTW  C8   C9   aromatic  1.397  0.020  1.397
 ZTW  C8   C13  aromatic  1.396  0.020  1.396
 ZTW  C9   C10  aromatic  1.383  0.020  1.383
 ZTW  C9   H9   single    0.930  0.020  1.080
 ZTW  C10  C11  aromatic  1.393  0.020  1.393
 ZTW  C10  H10  single    0.930  0.020  1.080
 ZTW  C11  O11  single    1.345  0.020  1.345
 ZTW  C11  C12  aromatic  1.394  0.020  1.394
 ZTW  O11  H11  single    0.850  0.020  0.980
 ZTW  C12  C13  aromatic  1.383  0.020  1.383
 ZTW  C12  H12  single    0.930  0.020  1.080
 ZTW  C13  H13  single    0.930  0.020  1.080
 ZTW  C14  C15  aromatic  1.431  0.020  1.431
 ZTW  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
 ZTW  H1   C1   C14  120.16  3.000
 ZTW  H1   C1   C2   119.78  3.000
 ZTW  C14  C1   C2   120.06  3.000
 ZTW  H2   C2   C3   119.64  3.000
 ZTW  H2   C2   C1   119.63  3.000
 ZTW  C3   C2   C1   120.73  3.000
 ZTW  C4   C3   O3   117.63  3.000
 ZTW  C4   C3   C2   120.51  3.000
 ZTW  O3   C3   C2   121.87  3.000
 ZTW  H3   O3   C3   110.50  3.000
 ZTW  H4   C4   C5   121.55  3.000
 ZTW  H4   C4   C3   120.46  3.000
 ZTW  C5   C4   C3   118.00  3.000
 ZTW  C14  C5   S6   110.90  3.000
 ZTW  C14  C5   C4   122.55  3.000
 ZTW  S6   C5   C4   126.56  3.000
 ZTW  C7   S6   C5    91.84  3.000
 ZTW  C15  C7   C8   128.52  3.000
 ZTW  C15  C7   S6   111.60  3.000
 ZTW  C8   C7   S6   119.88  3.000
 ZTW  C13  C8   C9   117.69  3.000
 ZTW  C13  C8   C7   120.53  3.000
 ZTW  C9   C8   C7   121.78  3.000
 ZTW  H9   C9   C10  118.24  3.000
 ZTW  H9   C9   C8   120.26  3.000
 ZTW  C10  C9   C8   121.49  3.000
 ZTW  H10  C10  C11  119.91  3.000
 ZTW  H10  C10  C9   120.03  3.000
 ZTW  C11  C10  C9   120.06  3.000
 ZTW  C12  C11  O11  122.76  3.000
 ZTW  C12  C11  C10  119.22  3.000
 ZTW  O11  C11  C10  118.02  3.000
 ZTW  H11  O11  C11  110.49  3.000
 ZTW  H12  C12  C13  119.50  3.000
 ZTW  H12  C12  C11  120.32  3.000
 ZTW  C13  C12  C11  120.18  3.000
 ZTW  H13  C13  C12  118.62  3.000
 ZTW  H13  C13  C8   120.00  3.000
 ZTW  C12  C13  C8   121.37  3.000
 ZTW  C15  C14  C5   112.18  3.000
 ZTW  C15  C14  C1   129.66  3.000
 ZTW  C5   C14  C1   118.16  3.000
 ZTW  H15  C15  C14  123.07  3.000
 ZTW  H15  C15  C7   123.43  3.000
 ZTW  C14  C15  C7   113.48  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
 ZTW  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 ZTW  CONST_02  C4   C5   C14  C1     0.00  0.0  0
 ZTW  CONST_03  S6   C5   C14  C1   180.00  0.0  0
 ZTW  CONST_04  C7   C15  C14  C1   180.00  0.0  0
 ZTW  CONST_05  C5   C14  C1   C2     0.00  0.0  0
 ZTW  CONST_06  C15  C14  C1   C2   180.00  0.0  0
 ZTW  CONST_07  C5   C4   C3   C2     0.00  0.0  0
 ZTW  CONST_08  C14  C1   C2   C3     0.00  0.0  0
 ZTW  CONST_09  S6   C5   C4   C3   180.00  0.0  0
 ZTW  CONST_10  C14  C5   C4   C3     0.00  0.0  0
 ZTW  CONST_11  C7   S6   C5   C4   180.00  0.0  0
 ZTW  CONST_12  C15  C14  C5   C4   180.00  0.0  0
 ZTW  CONST_13  C8   C7   S6   C5   180.00  0.0  0
 ZTW  CONST_14  C15  C7   S6   C5     0.00  0.0  0
 ZTW  CONST_15  C7   C15  C14  C5     0.00  0.0  0
 ZTW  CONST_16  C15  C14  C5   S6     0.00  0.0  0
 ZTW  CONST_19  C14  C15  C7   S6     0.00  0.0  0
 ZTW  CONST_20  C14  C5   S6   C7     0.00  0.0  0
 ZTW  CONST_21  C10  C9   C8   C7   180.00  0.0  0
 ZTW  CONST_22  C12  C13  C8   C7   180.00  0.0  0
 ZTW  CONST_23  C14  C15  C7   C8   180.00  0.0  0
 ZTW  CONST_24  C11  C10  C9   C8     0.00  0.0  0
 ZTW  CONST_25  C11  C12  C13  C8     0.00  0.0  0
 ZTW  CONST_27  C12  C13  C8   C9     0.00  0.0  0
 ZTW  CONST_28  C12  C11  C10  C9     0.00  0.0  0
 ZTW  CONST_29  C13  C8   C9   C10    0.00  0.0  0
 ZTW  CONST_30  C13  C12  C11  C10    0.00  0.0  0
 ZTW  CONST_32  O3   C3   C2   C1   180.00  0.0  0
 ZTW  CONST_33  C5   C4   C3   O3   180.00  0.0  0
 ZTW  CONST_34  O11  C11  C10  C9   180.00  0.0  0
 ZTW  CONST_35  C13  C12  C11  O11  180.00  0.0  0
 ZTW  CONST_36  H15  C15  C14  C1     0.00  0.0  0
 ZTW  CONST_37  H4   C4   C3   C2   180.00  0.0  0
 ZTW  CONST_38  H1   C1   C2   C3   180.00  0.0  0
 ZTW  CONST_39  H2   C2   C3   C4   180.00  0.0  0
 ZTW  CONST_40  H9   C9   C8   C7     0.00  0.0  0
 ZTW  CONST_41  H13  C13  C8   C7     0.00  0.0  0
 ZTW  CONST_42  H10  C10  C9   C8   180.00  0.0  0
 ZTW  CONST_43  H12  C12  C13  C8   180.00  0.0  0

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
 ZTW  plan-1  C7   0.020
 ZTW  plan-1  C8   0.020
 ZTW  plan-1  C9   0.020
 ZTW  plan-1  C10  0.020
 ZTW  plan-1  C11  0.020
 ZTW  plan-1  O11  0.020
 ZTW  plan-1  C12  0.020
 ZTW  plan-1  C13  0.020
 ZTW  plan-1  H9   0.020
 ZTW  plan-1  H10  0.020
 ZTW  plan-1  H12  0.020
 ZTW  plan-1  H13  0.020
 ZTW  plan-2  C1   0.020
 ZTW  plan-2  C2   0.020
 ZTW  plan-2  C3   0.020
 ZTW  plan-2  O3   0.020
 ZTW  plan-2  C4   0.020
 ZTW  plan-2  C5   0.020
 ZTW  plan-2  S6   0.020
 ZTW  plan-2  C7   0.020
 ZTW  plan-2  C8   0.020
 ZTW  plan-2  C14  0.020
 ZTW  plan-2  C15  0.020
 ZTW  plan-2  H1   0.020
 ZTW  plan-2  H2   0.020
 ZTW  plan-2  H4   0.020
 ZTW  plan-2  H15  0.020

