# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:54:26 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 4,6-difluoro-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(F)cc(F)c2n1
#
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
 3H7  3H7  4,6-difluoro-1,3-benzothiazol-2-amine  ligand  16  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3H7
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
 3H7  N01  N  NH2   0  -0.818   3.6890  -0.3638   0.0482
 3H7  C02  C  CR5   0   0.284   2.3608  -0.1884  -0.0021
 3H7  N03  N  N     0  -0.450   1.4883  -1.1419  -0.0078
 3H7  C04  C  CR56  0   0.198   0.2193  -0.6279  -0.0134
 3H7  C05  C  CR6   0   0.508  -0.9642  -1.3577  -0.0238
 3H7  F06  F  F     0  -0.301  -0.8955  -2.6923  -0.0242
 3H7  C07  C  CR16  0  -0.580  -2.1963  -0.7413  -0.0349
 3H7  C08  C  CR6   0   0.527  -2.2389   0.6468  -0.0348
 3H7  F09  F  F     0  -0.314  -3.4424   1.2391  -0.0450
 3H7  C10  C  CR16  0  -0.450  -1.1091   1.4373  -0.0250
 3H7  C11  C  CR56  0  -0.227   0.1073   0.7701  -0.0141
 3H7  S12  S  S2    0   0.196   1.7041   1.4515  -0.0017
 3H7  H1   H  HNH2  0   0.411   4.0385  -1.2924  -0.1268
 3H7  H2   H  HNH2  0   0.415   4.3092   0.3880  -0.2008
 3H7  H3   H  HCR6  0   0.305  -3.1071  -1.3257  -0.0442
 3H7  H4   H  HCR6  0   0.296  -1.1782   2.5166  -0.0254

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
 3H7  F09  C08  single    1.341  0.020  1.341
 3H7  C08  C10  aromatic  1.379  0.020  1.379
 3H7  C08  C07  aromatic  1.389  0.020  1.389
 3H7  C10  C11  aromatic  1.387  0.020  1.387
 3H7  C07  C05  aromatic  1.378  0.020  1.378
 3H7  C11  C04  aromatic  1.403  0.020  1.403
 3H7  C11  S12  aromatic  1.736  0.020  1.736
 3H7  C05  C04  aromatic  1.390  0.020  1.390
 3H7  C05  F06  single    1.336  0.020  1.336
 3H7  C04  N03  aromatic  1.369  0.020  1.369
 3H7  S12  C02  aromatic  1.767  0.020  1.767
 3H7  N03  C02  aromatic  1.292  0.020  1.292
 3H7  C02  N01  single    1.341  0.020  1.341
 3H7  N01  H1   single    0.890  0.020  1.040
 3H7  N01  H2   single    0.890  0.020  1.040
 3H7  C07  H3   single    0.930  0.020  1.080
 3H7  C10  H4   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
 3H7  H2   N01  H1   115.60  3.000
 3H7  H2   N01  C02  120.25  3.000
 3H7  H1   N01  C02  117.24  3.000
 3H7  S12  C02  N03  115.72  3.000
 3H7  N03  C02  N01  124.92  3.000
 3H7  S12  C02  N01  119.32  3.000
 3H7  C04  N03  C02  110.41  3.000
 3H7  C11  C04  C05  117.08  3.000
 3H7  C05  C04  N03  126.29  3.000
 3H7  C11  C04  N03  116.63  3.000
 3H7  C07  C05  F06  119.52  3.000
 3H7  F06  C05  C04  118.71  3.000
 3H7  C07  C05  C04  121.76  3.000
 3H7  H3   C07  C08  120.93  3.000
 3H7  H3   C07  C05  120.74  3.000
 3H7  C08  C07  C05  118.34  3.000
 3H7  C10  C08  F09  118.82  3.000
 3H7  C10  C08  C07  123.22  3.000
 3H7  F09  C08  C07  117.96  3.000
 3H7  H4   C10  C11  122.40  3.000
 3H7  H4   C10  C08  121.32  3.000
 3H7  C11  C10  C08  116.28  3.000
 3H7  S12  C11  C10  128.15  3.000
 3H7  S12  C11  C04  108.53  3.000
 3H7  C10  C11  C04  123.32  3.000
 3H7  C11  S12  C02   88.72  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
 3H7  CONST_01  C10  C11  S12  C02  180.00  0.0  0
 3H7  CONST_02  C04  C11  S12  C02    0.00  0.0  0
 3H7  CONST_03  C11  C04  N03  C02    0.00  0.0  0
 3H7  CONST_04  C05  C04  N03  C02  180.00  0.0  0
 3H7  CONST_05  C10  C11  C04  N03  180.00  0.0  0
 3H7  CONST_06  S12  C11  C04  N03    0.00  0.0  0
 3H7  CONST_07  C07  C05  C04  N03  180.00  0.0  0
 3H7  CONST_08  C11  S12  C02  N03    0.00  0.0  0
 3H7  CONST_09  C08  C10  C11  C04    0.00  0.0  0
 3H7  CONST_10  C08  C07  C05  C04    0.00  0.0  0
 3H7  CONST_11  S12  C02  N03  C04    0.00  0.0  0
 3H7  CONST_12  C10  C08  C07  C05    0.00  0.0  0
 3H7  CONST_13  C10  C11  C04  C05    0.00  0.0  0
 3H7  CONST_14  S12  C11  C04  C05  180.00  0.0  0
 3H7  CONST_15  C11  C10  C08  C07    0.00  0.0  0
 3H7  CONST_16  C11  C04  C05  C07    0.00  0.0  0
 3H7  CONST_17  S12  C11  C10  C08  180.00  0.0  0
 3H7  CONST_18  C11  S12  C02  N01  180.00  0.0  0
 3H7  CONST_19  C04  N03  C02  N01  180.00  0.0  0
 3H7  CONST_20  F06  C05  C04  N03    0.00  0.0  0
 3H7  CONST_21  F09  C08  C07  C05  180.00  0.0  0
 3H7  CONST_22  C08  C07  C05  F06  180.00  0.0  0
 3H7  CONST_23  C11  C04  C05  F06  180.00  0.0  0
 3H7  CONST_24  C11  C10  C08  F09  180.00  0.0  0
 3H7  CONST_25  H4   C10  C11  C04  180.00  0.0  0
 3H7  CONST_26  H3   C07  C05  C04  180.00  0.0  0
 3H7  CONST_27  H1   N01  C02  N03    0.00  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
 3H7  plan-1  N01  0.020
 3H7  plan-1  C02  0.020
 3H7  plan-1  N03  0.020
 3H7  plan-1  C04  0.020
 3H7  plan-1  C05  0.020
 3H7  plan-1  F06  0.020
 3H7  plan-1  C07  0.020
 3H7  plan-1  C08  0.020
 3H7  plan-1  F09  0.020
 3H7  plan-1  C10  0.020
 3H7  plan-1  C11  0.020
 3H7  plan-1  S12  0.020
 3H7  plan-1  H3   0.020
 3H7  plan-1  H4   0.020
 3H7  plan-2  N01  0.020
 3H7  plan-2  C02  0.020
 3H7  plan-2  H1   0.020
 3H7  plan-2  H2   0.020

