# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:38:06 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 5-bromanyl-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2ccc(Br)cc2n1
#
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
 JA8  JA8  5-bromanyl-1,3-benzothiazol-2-amine  ligand  16  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JA8
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
 JA8  C10  C   CR56  0   0.365  -1.0468  -0.5118   0.0181
 JA8  BR1  BR  BR    0  -0.051   3.0759  -0.2699   0.0175
 JA8  C02  C   CR6   0  -0.112   1.2376   0.1729   0.0220
 JA8  C03  C   CR16  0  -0.256   0.8733   1.5175   0.0301
 JA8  C04  C   CR16  0  -0.276  -0.4716   1.8586   0.0317
 JA8  C05  C   CR56  0  -0.235  -1.4133   0.8452   0.0253
 JA8  S06  S   S2    0   0.175  -3.1479   0.9655   0.0246
 JA8  C07  C   CR5   0   0.293  -3.2218  -0.7973   0.0135
 JA8  N08  N   NH2   0  -0.818  -4.4108  -1.4040   0.0392
 JA8  N09  N   N     0  -0.463  -2.0803  -1.4099   0.0109
 JA8  C11  C   CR16  0  -0.297   0.3056  -0.8499   0.0159
 JA8  H1   H   HCR6  0   0.281   1.6217   2.2974   0.0340
 JA8  H2   H   HCR6  0   0.281  -0.7637   2.9002   0.0388
 JA8  H3   H   HNH2  0   0.418  -5.2647  -0.8982  -0.1185
 JA8  H4   H   HNH2  0   0.414  -4.4439  -2.4034  -0.0777
 JA8  H5   H   HCR6  0   0.280   0.5981  -1.8916   0.0101

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
 JA8  BR1  C02  single    1.891  0.020  1.891
 JA8  C03  C02  aromatic  1.393  0.020  1.393
 JA8  C03  C04  aromatic  1.388  0.020  1.388
 JA8  C02  C11  aromatic  1.384  0.020  1.384
 JA8  C04  C05  aromatic  1.383  0.020  1.383
 JA8  C11  C10  aromatic  1.394  0.020  1.394
 JA8  C05  C10  aromatic  1.406  0.020  1.406
 JA8  C05  S06  aromatic  1.739  0.020  1.739
 JA8  C10  N09  aromatic  1.369  0.020  1.369
 JA8  N09  C07  aromatic  1.296  0.020  1.296
 JA8  S06  C07  aromatic  1.764  0.020  1.764
 JA8  C07  N08  single    1.335  0.020  1.335
 JA8  C03  H1   single    0.930  0.020  1.080
 JA8  C04  H2   single    0.930  0.020  1.080
 JA8  N08  H3   single    0.860  0.020  1.020
 JA8  N08  H4   single    0.860  0.020  1.020
 JA8  C11  H5   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
 JA8  C11  C10  N09  124.97  3.000
 JA8  N09  C10  C05  115.88  3.000
 JA8  C11  C10  C05  119.14  3.000
 JA8  C11  C02  C03  122.50  3.000
 JA8  C11  C02  BR1  118.80  3.000
 JA8  C03  C02  BR1  118.70  3.000
 JA8  H1   C03  C04  119.58  3.000
 JA8  H1   C03  C02  121.03  3.000
 JA8  C04  C03  C02  119.39  3.000
 JA8  H2   C04  C05  121.44  3.000
 JA8  H2   C04  C03  119.90  3.000
 JA8  C05  C04  C03  118.67  3.000
 JA8  S06  C05  C04  128.93  3.000
 JA8  S06  C05  C10  109.08  3.000
 JA8  C04  C05  C10  121.99  3.000
 JA8  C07  S06  C05   88.44  3.000
 JA8  N09  C07  N08  124.74  3.000
 JA8  N08  C07  S06  119.42  3.000
 JA8  N09  C07  S06  115.82  3.000
 JA8  H4   N08  H3   116.96  3.000
 JA8  H4   N08  C07  118.57  3.000
 JA8  H3   N08  C07  121.67  3.000
 JA8  C07  N09  C10  110.79  3.000
 JA8  H5   C11  C02  121.97  3.000
 JA8  H5   C11  C10  119.72  3.000
 JA8  C02  C11  C10  118.31  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
 JA8  CONST_01  C03  C02  C11  C10    0.00  0.0  0
 JA8  CONST_02  C03  C04  C05  C10    0.00  0.0  0
 JA8  CONST_03  C07  S06  C05  C10    0.00  0.0  0
 JA8  CONST_04  S06  C07  N09  C10    0.00  0.0  0
 JA8  CONST_05  C05  C04  C03  C02    0.00  0.0  0
 JA8  CONST_06  C05  C10  C11  C02    0.00  0.0  0
 JA8  CONST_07  N09  C10  C11  C02  180.00  0.0  0
 JA8  CONST_08  S06  C05  C04  C03  180.00  0.0  0
 JA8  CONST_09  C11  C02  C03  C04    0.00  0.0  0
 JA8  CONST_10  C11  C10  C05  C04    0.00  0.0  0
 JA8  CONST_11  N09  C10  C05  C04  180.00  0.0  0
 JA8  CONST_12  C07  S06  C05  C04  180.00  0.0  0
 JA8  CONST_13  C07  N09  C10  C05    0.00  0.0  0
 JA8  CONST_14  N09  C07  S06  C05    0.00  0.0  0
 JA8  CONST_15  C11  C10  C05  S06  180.00  0.0  0
 JA8  CONST_16  N09  C10  C05  S06    0.00  0.0  0
 JA8  CONST_17  C11  C10  N09  C07  180.00  0.0  0
 JA8  CONST_18  BR1  C02  C11  C10  180.00  0.0  0
 JA8  CONST_19  N08  C07  N09  C10  180.00  0.0  0
 JA8  CONST_20  C04  C03  C02  BR1  180.00  0.0  0
 JA8  CONST_21  N08  C07  S06  C05  180.00  0.0  0
 JA8  CONST_22  H2   C04  C05  C10  180.00  0.0  0
 JA8  CONST_23  H5   C11  C02  C03  180.00  0.0  0
 JA8  CONST_24  H1   C03  C04  C05  180.00  0.0  0
 JA8  CONST_25  H3   N08  C07  S06    0.00  0.0  0
 JA8  CONST_26  H4   N08  C07  S06  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
 JA8  plan-1  C10  0.020
 JA8  plan-1  BR1  0.020
 JA8  plan-1  C02  0.020
 JA8  plan-1  C03  0.020
 JA8  plan-1  C04  0.020
 JA8  plan-1  C05  0.020
 JA8  plan-1  S06  0.020
 JA8  plan-1  C07  0.020
 JA8  plan-1  N08  0.020
 JA8  plan-1  N09  0.020
 JA8  plan-1  C11  0.020
 JA8  plan-1  H1   0.020
 JA8  plan-1  H2   0.020
 JA8  plan-1  H5   0.020
 JA8  plan-2  C07  0.020
 JA8  plan-2  N08  0.020
 JA8  plan-2  H3   0.020
 JA8  plan-2  H4   0.020

