# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:30:23 2021
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CCc2sc3ccccc3n2)cc(OC)c1OC
#
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
 QRQ  QRQ  2-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,3-benzothiazole  ligand  42  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QRQ
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
 QRQ  C7   C  CH2   0  -0.499  94.4168  17.9429  24.1839
 QRQ  C8   C  CH2   0  -0.555  94.2121  18.6494  22.8409
 QRQ  C9   C  CR5   0   0.086  92.8294  19.1753  22.6609
 QRQ  C1   C  CR6   0   0.352  91.9755  15.0662  23.7563
 QRQ  C5   C  CR16  0  -0.477  92.9681  16.6845  25.7902
 QRQ  C6   C  CR6   0   0.141  93.4044  16.8667  24.4832
 QRQ  C4   C  CH3   0  -0.437  92.0395  16.2153  28.3979
 QRQ  C3   C  CR6   0   0.343  92.0426  15.6859  26.0878
 QRQ  C2   C  CR6   0   0.157  91.5442  14.8694  25.0698
 QRQ  N    N  N     0  -0.395  92.0657  18.9014  21.6650
 QRQ  C    C  CH3   0  -0.439  91.7699  14.4529  21.4778
 QRQ  C10  C  CR56  0   0.344  90.8421  19.5194  21.7803
 QRQ  C11  C  CR56  0  -0.232  90.6811  20.3065  22.9320
 QRQ  C12  C  CR16  0  -0.281  89.4998  20.9924  23.1895
 QRQ  C13  C  CR16  0  -0.267  88.4710  20.8769  22.2707
 QRQ  C14  C  CR16  0  -0.258  88.6165  20.0934  21.1207
 QRQ  C15  C  CR16  0  -0.313  89.7932  19.4141  20.8671
 QRQ  C16  C  CR16  0  -0.455  92.9148  16.0529  23.4690
 QRQ  C17  C  CH3   0  -0.408  89.2901  14.3010  25.2785
 QRQ  O2   O  O2    0  -0.482  90.6474  13.8872  25.3560
 QRQ  S    S  S2    0   0.209  92.1343  20.2370  23.8692
 QRQ  H1   H  HCH2  0   0.275  95.4238  17.5168  24.1846
 QRQ  H2   H  HCH2  0   0.249  94.4091  18.6787  24.9914
 QRQ  H3   H  HCH2  0   0.274  94.4193  17.9776  22.0077
 QRQ  H4   H  HCH2  0   0.291  94.9280  19.4719  22.7670
 QRQ  H5   H  HCR6  0   0.270  93.3511  17.3337  26.5664
 QRQ  H6   H  HCH3  0   0.260  91.5345  15.8494  29.2885
 QRQ  H7   H  HCH3  0   0.228  93.1184  16.1075  28.5364
 QRQ  H8   H  HCH3  0   0.228  91.8053  17.2755  28.2726
 QRQ  H9   H  HCH3  0   0.261  91.1906  13.7335  20.9045
 QRQ  H10  H  HCH3  0   0.225  91.5187  15.4612  21.1368
 QRQ  H11  H  HCH3  0   0.228  92.8321  14.2749  21.2914
 QRQ  H12  H  HCR6  0   0.273  89.3846  21.5977  24.0787
 QRQ  H13  H  HCR6  0   0.264  87.5405  21.4006  22.4466
 QRQ  H14  H  HCR6  0   0.262  87.7946  20.0181  20.4213
 QRQ  H15  H  HCR6  0   0.264  89.9102  18.8068  19.9788
 QRQ  H16  H  HCR6  0   0.269  93.2537  16.2008  22.4535
 QRQ  H17  H  HCH3  0   0.235  88.6750  13.4354  25.5192
 QRQ  H18  H  HCH3  0   0.220  89.0676  15.0969  25.9934
 QRQ  H19  H  HCH3  0   0.220  89.0295  14.6478  24.2756
 QRQ  O    O  O2    0  -0.465  91.4281  14.2529  22.8346
 QRQ  O1   O  O2    0  -0.465  91.5646  15.4347  27.3198

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
 QRQ  C14  C15  aromatic  1.382  0.020  1.382
 QRQ  C14  C13  aromatic  1.399  0.020  1.399
 QRQ  C15  C10  aromatic  1.395  0.020  1.395
 QRQ  C13  C12  aromatic  1.384  0.020  1.384
 QRQ  C10  N    aromatic  1.376  0.020  1.376
 QRQ  C10  C11  aromatic  1.404  0.020  1.404
 QRQ  N    C9   aromatic  1.285  0.020  1.285
 QRQ  C    O    single    1.413  0.020  1.413
 QRQ  C12  C11  aromatic  1.390  0.020  1.390
 QRQ  C11  S    aromatic  1.731  0.020  1.731
 QRQ  C9   C8   single    1.490  0.020  1.490
 QRQ  C9   S    aromatic  1.752  0.020  1.752
 QRQ  O    C1   single    1.346  0.020  1.346
 QRQ  C8   C7   single    1.531  0.020  1.531
 QRQ  C16  C1   aromatic  1.392  0.020  1.392
 QRQ  C16  C6   aromatic  1.389  0.020  1.389
 QRQ  C1   C2   aromatic  1.396  0.020  1.396
 QRQ  C7   C6   single    1.508  0.020  1.508
 QRQ  C6   C5   aromatic  1.390  0.020  1.390
 QRQ  C2   O2   single    1.360  0.020  1.360
 QRQ  C2   C3   aromatic  1.397  0.020  1.397
 QRQ  O2   C17  single    1.421  0.020  1.421
 QRQ  C5   C3   aromatic  1.394  0.020  1.394
 QRQ  C3   O1   single    1.345  0.020  1.345
 QRQ  O1   C4   single    1.413  0.020  1.413
 QRQ  C7   H1   single    0.970  0.020  1.090
 QRQ  C7   H2   single    0.970  0.020  1.090
 QRQ  C8   H3   single    0.970  0.020  1.090
 QRQ  C8   H4   single    0.970  0.020  1.090
 QRQ  C5   H5   single    0.930  0.020  1.080
 QRQ  C4   H6   single    0.970  0.020  1.090
 QRQ  C4   H7   single    0.970  0.020  1.090
 QRQ  C4   H8   single    0.970  0.020  1.090
 QRQ  C    H9   single    0.970  0.020  1.090
 QRQ  C    H10  single    0.970  0.020  1.090
 QRQ  C    H11  single    0.970  0.020  1.090
 QRQ  C12  H12  single    0.930  0.020  1.080
 QRQ  C13  H13  single    0.930  0.020  1.080
 QRQ  C14  H14  single    0.930  0.020  1.080
 QRQ  C15  H15  single    0.930  0.020  1.080
 QRQ  C16  H16  single    0.930  0.020  1.080
 QRQ  C17  H17  single    0.970  0.020  1.090
 QRQ  C17  H18  single    0.970  0.020  1.090
 QRQ  C17  H19  single    0.970  0.020  1.090

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
 QRQ  H2   C7   H1   105.58  3.000
 QRQ  H2   C7   C6   109.23  3.000
 QRQ  H1   C7   C6   109.89  3.000
 QRQ  H2   C7   C8   109.67  3.000
 QRQ  H1   C7   C8   107.66  3.000
 QRQ  C6   C7   C8   114.44  3.000
 QRQ  H4   C8   H3   106.71  3.000
 QRQ  H4   C8   C9   109.51  3.000
 QRQ  H3   C8   C9   107.54  3.000
 QRQ  H4   C8   C7   108.60  3.000
 QRQ  H3   C8   C7   111.14  3.000
 QRQ  C9   C8   C7   113.13  3.000
 QRQ  S    C9   N    115.34  3.000
 QRQ  S    C9   C8   119.91  3.000
 QRQ  N    C9   C8   124.75  3.000
 QRQ  C16  C1   O    124.16  3.000
 QRQ  C16  C1   C2   120.16  3.000
 QRQ  O    C1   C2   115.68  3.000
 QRQ  H5   C5   C3   120.78  3.000
 QRQ  H5   C5   C6   119.01  3.000
 QRQ  C3   C5   C6   120.21  3.000
 QRQ  C16  C6   C5   119.93  3.000
 QRQ  C5   C6   C7   119.41  3.000
 QRQ  C16  C6   C7   120.66  3.000
 QRQ  H8   C4   H7   108.76  3.000
 QRQ  H8   C4   H6   108.72  3.000
 QRQ  H7   C4   H6   108.76  3.000
 QRQ  H8   C4   O1   112.10  3.000
 QRQ  H7   C4   O1   111.96  3.000
 QRQ  H6   C4   O1   106.43  3.000
 QRQ  C2   C3   C5   120.01  3.000
 QRQ  C5   C3   O1   124.43  3.000
 QRQ  C2   C3   O1   115.56  3.000
 QRQ  O2   C2   C3   120.26  3.000
 QRQ  C3   C2   C1   119.52  3.000
 QRQ  O2   C2   C1   120.22  3.000
 QRQ  C10  N    C9   111.59  3.000
 QRQ  H11  C    H10  108.67  3.000
 QRQ  H11  C    H9   108.67  3.000
 QRQ  H10  C    H9   108.86  3.000
 QRQ  H11  C    O    112.07  3.000
 QRQ  H10  C    O    111.98  3.000
 QRQ  H9   C    O    106.49  3.000
 QRQ  C15  C10  C11  119.54  3.000
 QRQ  C11  C10  N    115.00  3.000
 QRQ  C15  C10  N    125.46  3.000
 QRQ  S    C11  C12  129.28  3.000
 QRQ  S    C11  C10  108.99  3.000
 QRQ  C12  C11  C10  121.73  3.000
 QRQ  H12  C12  C13  120.87  3.000
 QRQ  H12  C12  C11  121.26  3.000
 QRQ  C13  C12  C11  117.88  3.000
 QRQ  H13  C13  C14  119.61  3.000
 QRQ  H13  C13  C12  119.40  3.000
 QRQ  C14  C13  C12  120.99  3.000
 QRQ  H14  C14  C15  119.60  3.000
 QRQ  H14  C14  C13  119.43  3.000
 QRQ  C15  C14  C13  120.97  3.000
 QRQ  H15  C15  C14  121.22  3.000
 QRQ  H15  C15  C10  119.89  3.000
 QRQ  C14  C15  C10  118.88  3.000
 QRQ  H16  C16  C6   119.68  3.000
 QRQ  H16  C16  C1   120.16  3.000
 QRQ  C6   C16  C1   120.15  3.000
 QRQ  H19  C17  H18  108.71  3.000
 QRQ  H19  C17  H17  108.69  3.000
 QRQ  H18  C17  H17  108.62  3.000
 QRQ  H19  C17  O2   111.73  3.000
 QRQ  H18  C17  O2   111.77  3.000
 QRQ  H17  C17  O2   107.22  3.000
 QRQ  C17  O2   C2   114.07  3.000
 QRQ  C11  S    C9    89.08  3.000
 QRQ  C    O    C1   118.27  3.000
 QRQ  C3   O1   C4   118.43  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
 QRQ  CONST_01  C15  C10  N    C9    180.00   0.0  0
 QRQ  CONST_02  C11  C10  N    C9      0.00   0.0  0
 QRQ  CONST_03  C10  C11  S    C9      0.00   0.0  0
 QRQ  CONST_04  C12  C11  S    C9    180.00   0.0  0
 QRQ  CONST_05  C5   C6   C16  C1      0.00   0.0  0
 QRQ  CONST_06  C5   C3   C2   C1      0.00   0.0  0
 QRQ  CONST_07  C2   C1   C16  C6      0.00   0.0  0
 QRQ  CONST_08  C2   C3   C5   C6      0.00   0.0  0
 QRQ  CONST_09  C16  C1   C2   C3      0.00   0.0  0
 QRQ  CONST_10  C16  C6   C5   C3      0.00   0.0  0
 QRQ  CONST_11  C14  C15  C10  N     180.00   0.0  0
 QRQ  CONST_12  C12  C11  C10  N     180.00   0.0  0
 QRQ  CONST_13  S    C11  C10  N       0.00   0.0  0
 QRQ  CONST_14  C11  S    C9   N       0.00   0.0  0
 QRQ  CONST_15  C13  C14  C15  C10     0.00   0.0  0
 QRQ  CONST_16  S    C9   N    C10     0.00   0.0  0
 QRQ  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 QRQ  CONST_18  C14  C15  C10  C11     0.00   0.0  0
 QRQ  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 QRQ  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 QRQ  CONST_21  C15  C10  C11  C12     0.00   0.0  0
 QRQ  CONST_22  S    C11  C12  C13   180.00   0.0  0
 QRQ  CONST_23  S    C11  C10  C15   180.00   0.0  0
 QRQ  CONST_24  C1   C16  C6   C7    180.00   0.0  0
 QRQ  CONST_25  C3   C5   C6   C7    180.00   0.0  0
 QRQ  CONST_26  C10  N    C9   C8    180.00   0.0  0
 QRQ  CONST_27  C11  S    C9   C8    180.00   0.0  0
 QRQ  CONST_28  C1   C2   C3   O1    180.00   0.0  0
 QRQ  CONST_29  C6   C5   C3   O1    180.00   0.0  0
 QRQ  CONST_30  O2   C2   C3   C5    180.00   0.0  0
 QRQ  CONST_31  O    C1   C16  C6    180.00   0.0  0
 QRQ  CONST_32  O    C1   C2   C3    180.00   0.0  0
 QRQ  CONST_33  O2   C2   C1   C16   180.00   0.0  0
 QRQ  CONST_34  H16  C16  C6   C5    180.00   0.0  0
 QRQ  CONST_35  H5   C5   C3   C2    180.00   0.0  0
 QRQ  CONST_36  H15  C15  C10  N       0.00   0.0  0
 QRQ  CONST_37  H14  C14  C15  C10   180.00   0.0  0
 QRQ  CONST_38  H12  C12  C11  C10   180.00   0.0  0
 QRQ  CONST_39  H13  C13  C12  C11   180.00   0.0  0
 QRQ  Var_01    N    C9   C8   C7   -125.35  30.0  1
 QRQ  Var_02    C16  C6   C7   C8     36.70  30.0  2
 QRQ  Var_03    C6   C7   C8   C9     52.50  30.0  3
 QRQ  Var_04    C2   C3   O1   C4    179.30  30.0  3
 QRQ  Var_05    C16  C1   O    C      -3.49  30.0  2
 QRQ  Var_06    H9   C    O    C1   -177.32  30.0  3
 QRQ  Var_07    H6   C4   O1   C3   -179.80  30.0  3
 QRQ  Var_08    H17  C17  O2   C2    179.62  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
 QRQ  plan-1  C7   0.020
 QRQ  plan-1  C1   0.020
 QRQ  plan-1  C5   0.020
 QRQ  plan-1  C6   0.020
 QRQ  plan-1  C3   0.020
 QRQ  plan-1  C2   0.020
 QRQ  plan-1  C16  0.020
 QRQ  plan-1  O2   0.020
 QRQ  plan-1  H5   0.020
 QRQ  plan-1  H16  0.020
 QRQ  plan-1  O    0.020
 QRQ  plan-1  O1   0.020
 QRQ  plan-2  C8   0.020
 QRQ  plan-2  C9   0.020
 QRQ  plan-2  N    0.020
 QRQ  plan-2  C10  0.020
 QRQ  plan-2  C11  0.020
 QRQ  plan-2  C12  0.020
 QRQ  plan-2  C13  0.020
 QRQ  plan-2  C14  0.020
 QRQ  plan-2  C15  0.020
 QRQ  plan-2  S    0.020
 QRQ  plan-2  H12  0.020
 QRQ  plan-2  H13  0.020
 QRQ  plan-2  H14  0.020
 QRQ  plan-2  H15  0.020

