# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:45:21 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-(trifluoromethyl)-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(ccc2n1)C(F)(F)F
#
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
 S0E  S0E  6-(trifluoromethyl)-1,3-benzothiazol-2-amine  ligand  19  14  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_S0E
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
 S0E  C10  C  CR16  0  -0.312   1.0490   1.5642  -0.0515
 S0E  C9   C  CR16  0  -0.399  -0.2725   1.9669  -0.0732
 S0E  C8   C  CR16  0  -0.287   0.3963  -0.7669   0.0107
 S0E  C7   C  CR6   0  -0.061   1.3864   0.2084  -0.0073
 S0E  C6   C  CR56  0   0.454  -1.2842   1.0075  -0.0541
 S0E  C5   C  CR56  0  -0.204  -0.9212  -0.3511  -0.0114
 S0E  C1   C  CR5   0   0.275  -3.3087   0.1623  -0.0365
 S0E  C4   C  CT    0   1.049   2.8268  -0.1839  -0.0348
 S0E  N2   N  N     0  -0.509  -2.6259   1.2656  -0.0680
 S0E  N11  N  NH2   0  -0.728  -4.6381   0.0923  -0.0536
 S0E  F12  F  F     0  -0.374   3.3432  -0.1121  -1.2735
 S0E  F13  F  F     0  -0.333   3.5832   0.6126   0.7331
 S0E  F14  F  F     0  -0.226   3.0263  -1.4378   0.3882
 S0E  S3   S  S2    0   0.165  -2.3615  -1.3255   0.0109
 S0E  H1   H  HCR6  0   0.254   1.8222   2.3209  -0.0667
 S0E  H2   H  HCR6  0   0.220  -0.5256   3.0183  -0.1040
 S0E  H3   H  HCR6  0   0.246   0.6364  -1.8210   0.0417
 S0E  H4   H  HNH2  0   0.378  -5.1727   0.9442  -0.0117
 S0E  H5   H  HNH2  0   0.393  -5.1307  -0.7744   0.0725

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
 S0E  F14  C4   single    1.338  0.020  1.338
 S0E  C4   F12  single    1.344  0.020  1.344
 S0E  C4   F13  single    1.340  0.020  1.340
 S0E  C4   C7   single    1.493  0.020  1.493
 S0E  C8   C7   aromatic  1.390  0.020  1.390
 S0E  C8   C5   aromatic  1.382  0.020  1.382
 S0E  C7   C10  aromatic  1.398  0.020  1.398
 S0E  S3   C5   aromatic  1.739  0.020  1.739
 S0E  S3   C1   aromatic  1.764  0.020  1.764
 S0E  C5   C6   aromatic  1.407  0.020  1.407
 S0E  C10  C9   aromatic  1.382  0.020  1.382
 S0E  C6   C9   aromatic  1.394  0.020  1.394
 S0E  C6   N2   aromatic  1.366  0.020  1.366
 S0E  C1   N11  single    1.331  0.020  1.331
 S0E  C1   N2   aromatic  1.298  0.020  1.298
 S0E  C10  H1   single    0.930  0.020  1.080
 S0E  C9   H2   single    0.930  0.020  1.080
 S0E  C8   H3   single    0.930  0.020  1.080
 S0E  N11  H4   single    0.860  0.020  1.020
 S0E  N11  H5   single    0.860  0.020  1.020

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
 S0E  H1   C10  C7   120.42  3.000
 S0E  H1   C10  C9   118.64  3.000
 S0E  C7   C10  C9   120.93  3.000
 S0E  H2   C9   C6   119.95  3.000
 S0E  H2   C9   C10  120.50  3.000
 S0E  C6   C9   C10  119.55  3.000
 S0E  H3   C8   C5   120.35  3.000
 S0E  H3   C8   C7   121.75  3.000
 S0E  C5   C8   C7   117.90  3.000
 S0E  C4   C7   C8   120.20  3.000
 S0E  C8   C7   C10  120.60  3.000
 S0E  C4   C7   C10  119.15  3.000
 S0E  N2   C6   C5   115.85  3.000
 S0E  N2   C6   C9   125.61  3.000
 S0E  C5   C6   C9   118.53  3.000
 S0E  S3   C5   C6   109.13  3.000
 S0E  C6   C5   C8   122.48  3.000
 S0E  S3   C5   C8   128.39  3.000
 S0E  S3   C1   N11  119.48  3.000
 S0E  N11  C1   N2   124.73  3.000
 S0E  S3   C1   N2   115.79  3.000
 S0E  F14  C4   F13  106.95  3.000
 S0E  F13  C4   F12  106.23  3.000
 S0E  F14  C4   F12  106.51  3.000
 S0E  F13  C4   C7   112.19  3.000
 S0E  F12  C4   C7   111.93  3.000
 S0E  F14  C4   C7   112.59  3.000
 S0E  C1   N2   C6   110.84  3.000
 S0E  H5   N11  H4   117.66  3.000
 S0E  H5   N11  C1   122.23  3.000
 S0E  H4   N11  C1   119.03  3.000
 S0E  C1   S3   C5    88.39  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
 S0E  CONST_01  C5   C8   C7   C10    0.00   0.0  0
 S0E  CONST_02  C5   C6   C9   C10    0.00   0.0  0
 S0E  CONST_03  N2   C6   C9   C10  180.00   0.0  0
 S0E  CONST_04  C8   C7   C10  C9     0.00   0.0  0
 S0E  CONST_05  C8   C5   C6   C9     0.00   0.0  0
 S0E  CONST_06  S3   C5   C6   C9   180.00   0.0  0
 S0E  CONST_07  C1   N2   C6   C9   180.00   0.0  0
 S0E  CONST_08  C1   S3   C5   C8   180.00   0.0  0
 S0E  CONST_09  N2   C6   C5   C8   180.00   0.0  0
 S0E  CONST_10  S3   C5   C8   C7   180.00   0.0  0
 S0E  CONST_11  C6   C5   C8   C7     0.00   0.0  0
 S0E  CONST_12  C6   C9   C10  C7     0.00   0.0  0
 S0E  CONST_13  C1   S3   C5   C6     0.00   0.0  0
 S0E  CONST_14  S3   C1   N2   C6     0.00   0.0  0
 S0E  CONST_15  N2   C1   S3   C5     0.00   0.0  0
 S0E  CONST_16  C1   N2   C6   C5     0.00   0.0  0
 S0E  CONST_17  S3   C5   C6   N2     0.00   0.0  0
 S0E  CONST_18  C4   C7   C10  C9   180.00   0.0  0
 S0E  CONST_19  N11  C1   N2   C6   180.00   0.0  0
 S0E  CONST_20  C4   C7   C8   C5   180.00   0.0  0
 S0E  CONST_21  N11  C1   S3   C5   180.00   0.0  0
 S0E  CONST_22  H3   C8   C7   C10  180.00   0.0  0
 S0E  CONST_23  H1   C10  C7   C8   180.00   0.0  0
 S0E  CONST_24  H2   C9   C10  C7   180.00   0.0  0
 S0E  CONST_25  H4   N11  C1   N2     0.00   0.0  0
 S0E  CONST_26  H5   N11  C1   N2   180.00   0.0  0
 S0E  Var_01    F14  C4   C7   C10  162.17  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
 S0E  plan-1  C10  0.020
 S0E  plan-1  C9   0.020
 S0E  plan-1  C8   0.020
 S0E  plan-1  C7   0.020
 S0E  plan-1  C6   0.020
 S0E  plan-1  C5   0.020
 S0E  plan-1  C1   0.020
 S0E  plan-1  C4   0.020
 S0E  plan-1  N2   0.020
 S0E  plan-1  N11  0.020
 S0E  plan-1  S3   0.020
 S0E  plan-1  H1   0.020
 S0E  plan-1  H2   0.020
 S0E  plan-1  H3   0.020
 S0E  plan-2  C1   0.020
 S0E  plan-2  N11  0.020
 S0E  plan-2  H4   0.020
 S0E  plan-2  H5   0.020

