# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 23:58:54 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-ethoxy-2-methyl-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2nc(C)sc2c1
#
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
 A7H  A7H  6-ethoxy-2-methyl-1,3-benzothiazole  ligand  24  13  .  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_A7H
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
 A7H  C10  C  CH3   0  -0.702   4.5486   0.2442  -0.0481
 A7H  C9   C  CR5   0   0.054   3.0625   0.2345  -0.0341
 A7H  C8   C  CR16  0  -0.366  -0.5885  -0.9148  -0.0489
 A7H  C7   C  CR56  0  -0.211   0.7056  -0.4251  -0.0356
 A7H  C4   C  CR16  0  -0.371  -1.3762   1.3738   0.0924
 A7H  C5   C  CR16  0  -0.279  -0.0754   1.8449   0.1053
 A7H  C6   C  CR56  0   0.324   0.9844   0.9497   0.0386
 A7H  C3   C  CR6   0   0.397  -1.6388  -0.0027   0.0141
 A7H  C2   C  CH2   0  -0.172  -4.0059   0.3236   0.0014
 A7H  C1   C  CH3   0  -0.659  -5.2424  -0.5400  -0.0697
 A7H  O1   O  O2    0  -0.470  -2.8750  -0.5333  -0.0061
 A7H  S1   S  S2    0   0.202   2.1998  -1.2951  -0.1083
 A7H  N1   N  N     0  -0.389   2.3201   1.2779   0.0357
 A7H  H1   H  HCH3  0   0.255   4.9380  -0.2782  -0.9217
 A7H  H2   H  HCH3  0   0.257   4.9086   1.2699  -0.0647
 A7H  H3   H  HCH3  0   0.257   4.9511  -0.2518   0.8355
 A7H  H4   H  HCR6  0   0.254  -0.7933  -1.9756  -0.1081
 A7H  H5   H  HCR6  0   0.261  -2.1817   2.0920   0.1420
 A7H  H6   H  HCR6  0   0.247   0.1156   2.9081   0.1633
 A7H  H7   H  HCH2  0   0.213  -3.9719   1.0076  -0.8534
 A7H  H8   H  HCH2  0   0.212  -4.0203   0.9317   0.9121
 A7H  H9   H  HCH3  0   0.230  -5.3109  -1.2089   0.7877
 A7H  H10  H  HCH3  0   0.230  -6.1284   0.0931  -0.0717
 A7H  H11  H  HCH3  0   0.229  -5.2564  -1.1378  -0.9807

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
 A7H  C1   C2   single    1.510  0.020  1.510
 A7H  C2   O1   single    1.419  0.020  1.419
 A7H  O1   C3   single    1.345  0.020  1.345
 A7H  C4   C3   aromatic  1.404  0.020  1.404
 A7H  C4   C5   aromatic  1.384  0.020  1.384
 A7H  C3   C8   aromatic  1.392  0.020  1.392
 A7H  C5   C6   aromatic  1.389  0.020  1.389
 A7H  C8   C7   aromatic  1.384  0.020  1.384
 A7H  C6   C7   aromatic  1.405  0.020  1.405
 A7H  C6   N1   aromatic  1.375  0.020  1.375
 A7H  C7   S1   aromatic  1.731  0.020  1.731
 A7H  N1   C9   aromatic  1.282  0.020  1.282
 A7H  C9   S1   aromatic  1.758  0.020  1.758
 A7H  C9   C10  single    1.486  0.020  1.486
 A7H  C10  H1   single    0.970  0.020  1.090
 A7H  C10  H2   single    0.970  0.020  1.090
 A7H  C10  H3   single    0.970  0.020  1.090
 A7H  C8   H4   single    0.930  0.020  1.080
 A7H  C4   H5   single    0.930  0.020  1.080
 A7H  C5   H6   single    0.930  0.020  1.080
 A7H  C2   H7   single    0.970  0.020  1.090
 A7H  C2   H8   single    0.970  0.020  1.090
 A7H  C1   H9   single    0.970  0.020  1.090
 A7H  C1   H10  single    0.970  0.020  1.090
 A7H  C1   H11  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
 A7H  H3   C10  H2   108.63  3.000
 A7H  H3   C10  H1   107.44  3.000
 A7H  H2   C10  H1   108.77  3.000
 A7H  H3   C10  C9   111.01  3.000
 A7H  H2   C10  C9   109.72  3.000
 A7H  H1   C10  C9   111.20  3.000
 A7H  N1   C9   S1   115.23  3.000
 A7H  S1   C9   C10  119.74  3.000
 A7H  N1   C9   C10  125.03  3.000
 A7H  H4   C8   C3   120.12  3.000
 A7H  H4   C8   C7   121.64  3.000
 A7H  C3   C8   C7   118.24  3.000
 A7H  S1   C7   C6   108.84  3.000
 A7H  S1   C7   C8   128.99  3.000
 A7H  C6   C7   C8   122.17  3.000
 A7H  H5   C4   C3   121.00  3.000
 A7H  H5   C4   C5   118.31  3.000
 A7H  C3   C4   C5   120.69  3.000
 A7H  H6   C5   C6   120.09  3.000
 A7H  H6   C5   C4   120.08  3.000
 A7H  C6   C5   C4   119.83  3.000
 A7H  N1   C6   C5   125.97  3.000
 A7H  N1   C6   C7   115.22  3.000
 A7H  C5   C6   C7   118.81  3.000
 A7H  O1   C3   C4   124.03  3.000
 A7H  C4   C3   C8   120.25  3.000
 A7H  O1   C3   C8   115.73  3.000
 A7H  H8   C2   H7   107.62  3.000
 A7H  H8   C2   O1   110.50  3.000
 A7H  H7   C2   O1   110.38  3.000
 A7H  H8   C2   C1   110.24  3.000
 A7H  H7   C2   C1   110.23  3.000
 A7H  O1   C2   C1   107.88  3.000
 A7H  H11  C1   H10  107.87  3.000
 A7H  H11  C1   H9   108.69  3.000
 A7H  H10  C1   H9   107.89  3.000
 A7H  H11  C1   C2   111.32  3.000
 A7H  H10  C1   C2   109.50  3.000
 A7H  H9   C1   C2   111.44  3.000
 A7H  C2   O1   C3   119.61  3.000
 A7H  C7   S1   C9    89.11  3.000
 A7H  C6   N1   C9   111.60  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
 A7H  CONST_01  C5  C6   N1  C9   180.00   0.0  0
 A7H  CONST_02  C7  C6   N1  C9     0.00   0.0  0
 A7H  CONST_03  C8  C7   S1  C9   180.00   0.0  0
 A7H  CONST_04  C6  C7   S1  C9     0.00   0.0  0
 A7H  CONST_05  C5  C4   C3  C8     0.00   0.0  0
 A7H  CONST_06  C5  C6   C7  C8     0.00   0.0  0
 A7H  CONST_07  N1  C6   C7  C8   180.00   0.0  0
 A7H  CONST_08  C4  C3   C8  C7     0.00   0.0  0
 A7H  CONST_09  C4  C5   C6  C7     0.00   0.0  0
 A7H  CONST_10  N1  C9   S1  C7     0.00   0.0  0
 A7H  CONST_11  N1  C6   C5  C4   180.00   0.0  0
 A7H  CONST_12  S1  C7   C6  C5   180.00   0.0  0
 A7H  CONST_13  C3  C4   C5  C6     0.00   0.0  0
 A7H  CONST_14  C3  C8   C7  C6     0.00   0.0  0
 A7H  CONST_15  S1  C9   N1  C6     0.00   0.0  0
 A7H  CONST_16  S1  C7   C8  C3   180.00   0.0  0
 A7H  CONST_17  N1  C6   C7  S1     0.00   0.0  0
 A7H  CONST_18  C6  N1   C9  C10  180.00   0.0  0
 A7H  CONST_19  C7  S1   C9  C10  180.00   0.0  0
 A7H  CONST_20  O1  C3   C8  C7   180.00   0.0  0
 A7H  CONST_21  O1  C3   C4  C5   180.00   0.0  0
 A7H  CONST_22  H5  C4   C3  C8   180.00   0.0  0
 A7H  CONST_23  H6  C5   C6  C7   180.00   0.0  0
 A7H  CONST_24  H4  C8   C3  C4   180.00   0.0  0
 A7H  Var_01    H1  C10  C9  S1    55.80  30.0  2
 A7H  Var_02    C1  C2   O1  C3   178.23  30.0  1
 A7H  Var_03    H9  C1   C2  O1    61.06  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
 A7H  plan-1  C10  0.020
 A7H  plan-1  C9   0.020
 A7H  plan-1  C8   0.020
 A7H  plan-1  C7   0.020
 A7H  plan-1  C4   0.020
 A7H  plan-1  C5   0.020
 A7H  plan-1  C6   0.020
 A7H  plan-1  C3   0.020
 A7H  plan-1  O1   0.020
 A7H  plan-1  S1   0.020
 A7H  plan-1  N1   0.020
 A7H  plan-1  H4   0.020
 A7H  plan-1  H5   0.020
 A7H  plan-1  H6   0.020

