# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:59:00 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (5-methyl-1-benzothiophen-2-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2sc(CO)cc2c1
#
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
 J6W  J6W  (5-methyl-1-benzothiophen-2-yl)methanol  ligand  22  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J6W
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
 J6W  C10  C  CH2   0  -0.202   3.3017   0.7329  -0.3386
 J6W  C01  C  CR16  0  -0.264  -1.4530  -1.4844   0.3505
 J6W  C02  C  CR56  0  -0.247  -0.3354  -0.6807   0.1406
 J6W  C03  C  CR56  0   0.236  -0.4665   0.6905  -0.1296
 J6W  C04  C  CR16  0  -0.383  -1.7473   1.2526  -0.1961
 J6W  C05  C  CR6   0   0.102  -2.8683   0.4666  -0.0003
 J6W  C06  C  CR16  0  -0.309  -2.7027  -0.9029   0.2753
 J6W  C07  C  CH3   0  -0.722  -4.2496   1.0480  -0.0915
 J6W  C08  C  CR15  0  -0.251   0.8100   1.3240  -0.2929
 J6W  C09  C  CR5   0  -0.186   1.8463   0.4656  -0.1632
 J6W  O11  O  OH1   0  -0.666   4.0165  -0.0538   0.5837
 J6W  S12  S  S2    0   0.208   1.3321  -1.1591   0.1849
 J6W  H1   H  HCH2  0   0.235   3.5862   0.4904  -1.3699
 J6W  H2   H  HCH2  0   0.224   3.4790   1.8069  -0.2044
 J6W  H3   H  HCR6  0   0.265  -1.3494  -2.5406   0.5635
 J6W  H4   H  HCR6  0   0.248  -1.8561   2.3116  -0.4011
 J6W  H5   H  HCR6  0   0.251  -3.5801  -1.5188   0.4325
 J6W  H6   H  HCH3  0   0.246  -4.7678   0.6912  -0.9838
 J6W  H7   H  HCH3  0   0.244  -4.8597   0.7628   0.7663
 J6W  H8   H  HCH3  0   0.243  -4.2242   2.1360  -0.1381
 J6W  H9   H  HCR5  0   0.264   0.9356   2.3786  -0.4996
 J6W  H10  H  HOH1  0   0.463   4.9319  -0.0998   0.2928

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
 J6W  C07  C05  single    1.501  0.020  1.501
 J6W  C04  C05  aromatic  1.383  0.020  1.383
 J6W  C04  C03  aromatic  1.400  0.020  1.400
 J6W  C05  C06  aromatic  1.407  0.020  1.407
 J6W  C08  C03  aromatic  1.434  0.020  1.434
 J6W  C08  C09  aromatic  1.352  0.020  1.352
 J6W  C03  C02  aromatic  1.404  0.020  1.404
 J6W  C09  C10  single    1.490  0.020  1.490
 J6W  C09  S12  aromatic  1.739  0.020  1.739
 J6W  C10  O11  single    1.407  0.020  1.407
 J6W  C06  C01  aromatic  1.380  0.020  1.380
 J6W  C02  C01  aromatic  1.392  0.020  1.392
 J6W  C02  S12  aromatic  1.735  0.020  1.735
 J6W  C10  H1   single    0.970  0.020  1.090
 J6W  C10  H2   single    0.970  0.020  1.090
 J6W  C01  H3   single    0.930  0.020  1.080
 J6W  C04  H4   single    0.930  0.020  1.080
 J6W  C06  H5   single    0.930  0.020  1.080
 J6W  C07  H6   single    0.970  0.020  1.090
 J6W  C07  H7   single    0.970  0.020  1.090
 J6W  C07  H8   single    0.970  0.020  1.090
 J6W  C08  H9   single    0.930  0.020  1.080
 J6W  O11  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
 J6W  H2   C10  H1   106.84  3.000
 J6W  H2   C10  O11  112.65  3.000
 J6W  H1   C10  O11  111.15  3.000
 J6W  H2   C10  C09  108.61  3.000
 J6W  H1   C10  C09  108.93  3.000
 J6W  O11  C10  C09  108.58  3.000
 J6W  H3   C01  C06  120.56  3.000
 J6W  H3   C01  C02  121.07  3.000
 J6W  C06  C01  C02  118.38  3.000
 J6W  S12  C02  C03  111.34  3.000
 J6W  S12  C02  C01  127.46  3.000
 J6W  C03  C02  C01  121.19  3.000
 J6W  C08  C03  C04  129.14  3.000
 J6W  C08  C03  C02  111.73  3.000
 J6W  C04  C03  C02  119.13  3.000
 J6W  H4   C04  C05  120.03  3.000
 J6W  H4   C04  C03  119.53  3.000
 J6W  C05  C04  C03  120.43  3.000
 J6W  C07  C05  C06  119.82  3.000
 J6W  C06  C05  C04  119.05  3.000
 J6W  C07  C05  C04  121.13  3.000
 J6W  H5   C06  C05  119.11  3.000
 J6W  H5   C06  C01  119.06  3.000
 J6W  C05  C06  C01  121.83  3.000
 J6W  H8   C07  H7   107.94  3.000
 J6W  H8   C07  H6   107.61  3.000
 J6W  H7   C07  H6   106.97  3.000
 J6W  H8   C07  C05  111.59  3.000
 J6W  H7   C07  C05  111.44  3.000
 J6W  H6   C07  C05  111.08  3.000
 J6W  H9   C08  C09  123.25  3.000
 J6W  H9   C08  C03  123.75  3.000
 J6W  C09  C08  C03  113.00  3.000
 J6W  S12  C09  C08  112.69  3.000
 J6W  S12  C09  C10  118.68  3.000
 J6W  C08  C09  C10  128.57  3.000
 J6W  H10  O11  C10  108.18  3.000
 J6W  C09  S12  C02   91.23  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
 J6W  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 J6W  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 J6W  CONST_03  C08  C03  C02  C01  180.00   0.0  0
 J6W  CONST_04  C09  S12  C02  C01  180.00   0.0  0
 J6W  CONST_05  C05  C04  C03  C02    0.00   0.0  0
 J6W  CONST_06  C09  C08  C03  C02    0.00   0.0  0
 J6W  CONST_07  C05  C06  C01  C02    0.00   0.0  0
 J6W  CONST_08  C08  C09  S12  C02    0.00   0.0  0
 J6W  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 J6W  CONST_10  S12  C09  C08  C03    0.00   0.0  0
 J6W  CONST_11  C06  C01  C02  C03    0.00   0.0  0
 J6W  CONST_12  C09  S12  C02  C03    0.00   0.0  0
 J6W  CONST_13  C09  C08  C03  C04  180.00   0.0  0
 J6W  CONST_14  S12  C02  C03  C04  180.00   0.0  0
 J6W  CONST_15  C08  C03  C04  C05  180.00   0.0  0
 J6W  CONST_16  S12  C02  C01  C06  180.00   0.0  0
 J6W  CONST_17  S12  C02  C03  C08    0.00   0.0  0
 J6W  CONST_18  C03  C08  C09  C10  180.00   0.0  0
 J6W  CONST_19  C02  S12  C09  C10  180.00   0.0  0
 J6W  CONST_20  C07  C05  C06  C01  180.00   0.0  0
 J6W  CONST_21  C07  C05  C04  C03  180.00   0.0  0
 J6W  CONST_22  H4   C04  C03  C02  180.00   0.0  0
 J6W  CONST_23  H9   C08  C03  C02  180.00   0.0  0
 J6W  CONST_24  H5   C06  C01  C02  180.00   0.0  0
 J6W  CONST_25  H3   C01  C02  C03  180.00   0.0  0
 J6W  Var_01    O11  C10  C09  C08  145.20  30.0  2
 J6W  Var_02    H6   C07  C05  C04  109.66  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
 J6W  plan-1  C10  0.020
 J6W  plan-1  C01  0.020
 J6W  plan-1  C02  0.020
 J6W  plan-1  C03  0.020
 J6W  plan-1  C04  0.020
 J6W  plan-1  C05  0.020
 J6W  plan-1  C06  0.020
 J6W  plan-1  C07  0.020
 J6W  plan-1  C08  0.020
 J6W  plan-1  C09  0.020
 J6W  plan-1  S12  0.020
 J6W  plan-1  H3   0.020
 J6W  plan-1  H4   0.020
 J6W  plan-1  H5   0.020
 J6W  plan-1  H9   0.020

