# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:54:34 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1,3-benzothiazol-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ncsc2c1
#
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
 JAE  JAE  '1,3-benzothiazol-6-amine '  ligand  16  10  .  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_JAE
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
 JAE  C10  C  CR16  0  -0.361   0.9201   1.0978  -0.0776
 JAE  N01  N  NH2   0  -0.859   3.3190   0.8790  -0.1661
 JAE  C02  C  CR6   0   0.314   2.0707   0.3096  -0.0762
 JAE  C03  C  CR16  0  -0.325   1.9438  -1.0977  -0.0361
 JAE  C04  C  CR16  0  -0.294   0.7130  -1.7113  -0.0031
 JAE  C05  C  CR56  0   0.297  -0.4459  -0.9322  -0.0103
 JAE  N06  N  N     0  -0.372  -1.7399  -1.4000   0.0195
 JAE  C07  C  CR15  0  -0.233  -2.5769  -0.4287   0.0067
 JAE  S08  S  S2    0   0.188  -1.8942   1.1741  -0.0423
 JAE  C09  C  CR56  0  -0.221  -0.3149   0.4644  -0.0472
 JAE  H1   H  HCR6  0   0.272   0.9952   2.1778  -0.1029
 JAE  H2   H  HNH2  0   0.383   4.0822   0.3313   0.1968
 JAE  H3   H  HNH2  0   0.383   3.3874   1.8477   0.1003
 JAE  H4   H  HCR6  0   0.264   2.8411  -1.7046  -0.0325
 JAE  H5   H  HCR6  0   0.264   0.6391  -2.7906   0.0279
 JAE  H6   H  HCR5  0   0.300  -3.6511  -0.5538   0.0245

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
 JAE  N01  C02  single    1.375  0.020  1.375
 JAE  C02  C03  aromatic  1.414  0.020  1.414
 JAE  C02  C10  aromatic  1.395  0.020  1.395
 JAE  C03  C04  aromatic  1.376  0.020  1.376
 JAE  C10  C09  aromatic  1.388  0.020  1.388
 JAE  C04  C05  aromatic  1.396  0.020  1.396
 JAE  C09  C05  aromatic  1.403  0.020  1.403
 JAE  C09  S08  aromatic  1.731  0.020  1.731
 JAE  C05  N06  aromatic  1.376  0.020  1.376
 JAE  S08  C07  aromatic  1.743  0.020  1.743
 JAE  N06  C07  aromatic  1.282  0.020  1.282
 JAE  C10  H1   single    0.930  0.020  1.080
 JAE  N01  H2   single    0.890  0.020  1.040
 JAE  N01  H3   single    0.890  0.020  1.040
 JAE  C03  H4   single    0.930  0.020  1.080
 JAE  C04  H5   single    0.930  0.020  1.080
 JAE  C07  H6   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
 JAE  H1   C10  C09  121.15  3.000
 JAE  H1   C10  C02  120.42  3.000
 JAE  C09  C10  C02  118.43  3.000
 JAE  H3   N01  H2   112.10  3.000
 JAE  H3   N01  C02  116.27  3.000
 JAE  H2   N01  C02  116.06  3.000
 JAE  C03  C02  N01  119.71  3.000
 JAE  C03  C02  C10  119.25  3.000
 JAE  N01  C02  C10  120.99  3.000
 JAE  H4   C03  C04  119.42  3.000
 JAE  H4   C03  C02  118.92  3.000
 JAE  C04  C03  C02  121.67  3.000
 JAE  H5   C04  C05  119.99  3.000
 JAE  H5   C04  C03  120.43  3.000
 JAE  C05  C04  C03  119.57  3.000
 JAE  C09  C05  N06  115.25  3.000
 JAE  N06  C05  C04  126.20  3.000
 JAE  C09  C05  C04  118.55  3.000
 JAE  C07  N06  C05  110.86  3.000
 JAE  H6   C07  S08  119.72  3.000
 JAE  H6   C07  N06  124.10  3.000
 JAE  S08  C07  N06  116.18  3.000
 JAE  C09  S08  C07   88.88  3.000
 JAE  S08  C09  C05  108.83  3.000
 JAE  S08  C09  C10  128.64  3.000
 JAE  C05  C09  C10  122.53  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
 JAE  CONST_01  C04  C03  C02  C10    0.00  0.0  0
 JAE  CONST_02  C04  C05  C09  C10    0.00  0.0  0
 JAE  CONST_03  N06  C05  C09  C10  180.00  0.0  0
 JAE  CONST_04  C07  S08  C09  C10  180.00  0.0  0
 JAE  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 JAE  CONST_06  C05  C09  C10  C02    0.00  0.0  0
 JAE  CONST_07  S08  C09  C10  C02  180.00  0.0  0
 JAE  CONST_08  C09  C10  C02  C03    0.00  0.0  0
 JAE  CONST_09  C09  C05  C04  C03    0.00  0.0  0
 JAE  CONST_10  N06  C05  C04  C03  180.00  0.0  0
 JAE  CONST_11  S08  C09  C05  C04  180.00  0.0  0
 JAE  CONST_12  C07  N06  C05  C04  180.00  0.0  0
 JAE  CONST_13  C07  S08  C09  C05    0.00  0.0  0
 JAE  CONST_14  S08  C07  N06  C05    0.00  0.0  0
 JAE  CONST_15  S08  C09  C05  N06    0.00  0.0  0
 JAE  CONST_16  C09  S08  C07  N06    0.00  0.0  0
 JAE  CONST_17  C09  C05  N06  C07    0.00  0.0  0
 JAE  CONST_18  C04  C03  C02  N01  180.00  0.0  0
 JAE  CONST_19  C09  C10  C02  N01  180.00  0.0  0
 JAE  CONST_20  H4   C03  C02  C10  180.00  0.0  0
 JAE  CONST_21  H5   C04  C03  C02  180.00  0.0  0
 JAE  CONST_22  H1   C10  C02  C03  180.00  0.0  0
 JAE  CONST_23  H6   C07  N06  C05  180.00  0.0  0

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
 JAE  plan-1  C10  0.020
 JAE  plan-1  N01  0.020
 JAE  plan-1  C02  0.020
 JAE  plan-1  C03  0.020
 JAE  plan-1  C04  0.020
 JAE  plan-1  C05  0.020
 JAE  plan-1  N06  0.020
 JAE  plan-1  C07  0.020
 JAE  plan-1  S08  0.020
 JAE  plan-1  C09  0.020
 JAE  plan-1  H1   0.020
 JAE  plan-1  H4   0.020
 JAE  plan-1  H5   0.020
 JAE  plan-1  H6   0.020
 JAE  plan-2  N01  0.020
 JAE  plan-2  C02  0.020
 JAE  plan-2  H2   0.020
 JAE  plan-2  H3   0.020

