# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 23:56:53 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(OC(F)(F)F)ccc2n1
#
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
 657  657  6-(trifluoromethoxy)-1,3-benzothiazol-2-amine  ligand  20  15  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_657
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
 657  C4  C  CR56  0  -0.239   1.2807  -0.3900   0.0781
 657  N2  N  NH2   0  -0.816   4.9467   0.3021  -0.3019
 657  C7  C  CT    0   1.072  -3.1011  -0.4993  -0.4230
 657  C6  C  CR6   0   0.295  -1.0089   0.0032   0.4894
 657  C8  C  CR5   0   0.288   3.6172   0.2849  -0.1464
 657  C1  C  CR16  0  -0.300  -0.7550   1.3528   0.7072
 657  C2  C  CR16  0  -0.324   0.5368   1.8389   0.6053
 657  C3  C  CR56  0   0.361   1.5765   0.9696   0.2821
 657  C5  C  CR16  0  -0.325  -0.0039  -0.8950   0.1757
 657  O1  O  O2    0  -0.524  -2.3075  -0.4724   0.6539
 657  F1  F  F     0  -0.278  -4.2823  -0.9588  -0.0410
 657  F2  F  F     0  -0.300  -3.2765   0.7062  -0.9682
 657  F3  F  F     0  -0.300  -2.6353  -1.2939  -1.3892
 657  S1  S  S2    0   0.181   2.7477  -1.2441  -0.2924
 657  N1  N  N     0  -0.459   2.8948   1.3175   0.1472
 657  H4  H  HNH2  0   0.412   5.3951   1.1991  -0.3958
 657  H5  H  HNH2  0   0.415   5.4256  -0.4759  -0.7220
 657  H1  H  HCR6  0   0.280  -1.5644   2.0198   0.9731
 657  H2  H  HCR6  0   0.270   0.7419   2.8873   0.7758
 657  H3  H  HCR6  0   0.292  -0.2138  -1.9463   0.0294

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
 657  N2  C8  single    1.339  0.020  1.339
 657  S1  C8  aromatic  1.765  0.020  1.765
 657  S1  C4  aromatic  1.737  0.020  1.737
 657  C8  N1  aromatic  1.294  0.020  1.294
 657  C4  C5  aromatic  1.384  0.020  1.384
 657  C4  C3  aromatic  1.406  0.020  1.406
 657  N1  C3  aromatic  1.370  0.020  1.370
 657  C5  C6  aromatic  1.384  0.020  1.384
 657  C3  C2  aromatic  1.393  0.020  1.393
 657  C6  O1  single    1.393  0.020  1.393
 657  C6  C1  aromatic  1.390  0.020  1.390
 657  O1  C7  single    1.338  0.020  1.338
 657  C2  C1  aromatic  1.384  0.020  1.384
 657  F1  C7  single    1.324  0.020  1.324
 657  C7  F3  single    1.335  0.020  1.335
 657  C7  F2  single    1.335  0.020  1.335
 657  N2  H4  single    0.890  0.020  1.040
 657  N2  H5  single    0.890  0.020  1.040
 657  C1  H1  single    0.930  0.020  1.080
 657  C2  H2  single    0.930  0.020  1.080
 657  C5  H3  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
 657  S1  C4  C5  128.28  3.000
 657  C5  C4  C3  122.54  3.000
 657  S1  C4  C3  109.18  3.000
 657  H5  N2  H4  115.98  3.000
 657  H5  N2  C8  120.77  3.000
 657  H4  N2  C8  117.67  3.000
 657  F3  C7  F2  106.72  3.000
 657  F2  C7  F1  108.31  3.000
 657  F3  C7  F1  108.27  3.000
 657  F2  C7  O1  112.87  3.000
 657  F3  C7  O1  112.80  3.000
 657  F1  C7  O1  107.70  3.000
 657  O1  C6  C5  118.83  3.000
 657  O1  C6  C1  118.90  3.000
 657  C5  C6  C1  122.20  3.000
 657  N1  C8  S1  115.79  3.000
 657  N1  C8  N2  124.79  3.000
 657  S1  C8  N2  119.39  3.000
 657  H1  C1  C2  119.99  3.000
 657  H1  C1  C6  120.01  3.000
 657  C2  C1  C6  119.99  3.000
 657  H2  C2  C3  119.98  3.000
 657  H2  C2  C1  120.38  3.000
 657  C3  C2  C1  119.64  3.000
 657  N1  C3  C2  125.63  3.000
 657  C2  C3  C4  118.67  3.000
 657  N1  C3  C4  115.70  3.000
 657  H3  C5  C6  121.36  3.000
 657  H3  C5  C4  121.68  3.000
 657  C6  C5  C4  116.96  3.000
 657  C6  O1  C7  117.70  3.000
 657  C8  S1  C4   88.43  3.000
 657  C3  N1  C8  110.91  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
 657  CONST_01  N1  C8  S1  C4     0.00   0.0  0
 657  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 657  CONST_03  C8  N1  C3  C4     0.00   0.0  0
 657  CONST_04  C1  C2  C3  C4     0.00   0.0  0
 657  CONST_05  S1  C4  C5  C6   180.00   0.0  0
 657  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 657  CONST_07  C3  C2  C1  C6     0.00   0.0  0
 657  CONST_08  C5  C4  S1  C8   180.00   0.0  0
 657  CONST_09  C3  C4  S1  C8     0.00   0.0  0
 657  CONST_10  C2  C3  N1  C8   180.00   0.0  0
 657  CONST_11  N1  C3  C2  C1   180.00   0.0  0
 657  CONST_12  S1  C4  C3  C2   180.00   0.0  0
 657  CONST_13  C5  C4  C3  C2     0.00   0.0  0
 657  CONST_14  C5  C6  C1  C2     0.00   0.0  0
 657  CONST_15  S1  C8  N1  C3     0.00   0.0  0
 657  CONST_16  N1  C3  C4  C5   180.00   0.0  0
 657  CONST_17  N1  C3  C4  S1     0.00   0.0  0
 657  CONST_18  N2  C8  S1  C4   180.00   0.0  0
 657  CONST_19  O1  C6  C5  C4   180.00   0.0  0
 657  CONST_20  C3  N1  C8  N2   180.00   0.0  0
 657  CONST_21  O1  C6  C1  C2   180.00   0.0  0
 657  CONST_22  H2  C2  C3  C4   180.00   0.0  0
 657  CONST_23  H3  C5  C6  C1   180.00   0.0  0
 657  CONST_24  H1  C1  C2  C3   180.00   0.0  0
 657  CONST_25  H4  N2  C8  S1   180.00   0.0  0
 657  Var_01    C5  C6  O1  C7   -90.82  30.0  2
 657  Var_02    F1  C7  O1  C6  -178.94  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
 657  plan-1  C4  0.020
 657  plan-1  N2  0.020
 657  plan-1  C6  0.020
 657  plan-1  C8  0.020
 657  plan-1  C1  0.020
 657  plan-1  C2  0.020
 657  plan-1  C3  0.020
 657  plan-1  C5  0.020
 657  plan-1  O1  0.020
 657  plan-1  S1  0.020
 657  plan-1  N1  0.020
 657  plan-1  H1  0.020
 657  plan-1  H2  0.020
 657  plan-1  H3  0.020
 657  plan-2  N2  0.020
 657  plan-2  C8  0.020
 657  plan-2  H4  0.020
 657  plan-2  H5  0.020

