# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:27:51 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 4-chloro-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cccc(Cl)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
 2D0  2D0  4-chloro-1,3-benzothiazol-2-amine  ligand  16  11  .  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_2D0
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
 2D0  C1   C   CR56  0   0.451  -0.1628  -0.0986  -0.0138
 2D0  C2   C   CR56  0  -0.250   0.4730   1.1551   0.0108
 2D0  C3   C   CR6   0  -0.150  -1.5566  -0.1139  -0.0308
 2D0  C4   C   CR16  0  -0.276  -0.2245   2.3506   0.0201
 2D0  C5   C   CR16  0  -0.231  -2.2748   1.0690  -0.0229
 2D0  C6   C   CR16  0  -0.290  -1.6104   2.2931   0.0023
 2D0  N7   N   N     0  -0.449   0.6542  -1.1927  -0.0196
 2D0  C8   C   CR5   0   0.297   1.8999  -0.8324  -0.0008
 2D0  S9   S   S2    0   0.181   2.1950   0.9056   0.0275
 2D0  N10  N   NH2   0  -0.820   2.9324  -1.6749  -0.0165
 2D0  CL1  CL  CL    0  -0.120  -2.3775  -1.6348  -0.0610
 2D0  H1   H   HCR6  0   0.275   0.2906   3.3015   0.0403
 2D0  H2   H   HCR6  0   0.278  -3.3558   1.0410  -0.0362
 2D0  H3   H   HCR6  0   0.268  -2.1876   3.2074   0.0093
 2D0  H4   H   HNH2  0   0.415   2.7597  -2.6652   0.0314
 2D0  H5   H   HNH2  0   0.420   3.8824  -1.3626   0.0739

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
 2D0  N10  C8   single    1.333  0.020  1.333
 2D0  S9   C8   aromatic  1.763  0.020  1.763
 2D0  S9   C2   aromatic  1.740  0.020  1.740
 2D0  C8   N7   aromatic  1.297  0.020  1.297
 2D0  N7   C1   aromatic  1.365  0.020  1.365
 2D0  C2   C4   aromatic  1.384  0.020  1.384
 2D0  C2   C1   aromatic  1.406  0.020  1.406
 2D0  C4   C6   aromatic  1.387  0.020  1.387
 2D0  C1   C3   aromatic  1.394  0.020  1.394
 2D0  C3   C5   aromatic  1.384  0.020  1.384
 2D0  C3   CL1  single    1.729  0.020  1.729
 2D0  C6   C5   aromatic  1.393  0.020  1.393
 2D0  C4   H1   single    0.930  0.020  1.080
 2D0  C5   H2   single    0.930  0.020  1.080
 2D0  C6   H3   single    0.930  0.020  1.080
 2D0  N10  H4   single    0.860  0.020  1.020
 2D0  N10  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
 2D0  N7   C1   C3  126.11  3.000
 2D0  C3   C1   C2  117.53  3.000
 2D0  N7   C1   C2  116.36  3.000
 2D0  S9   C2   C4  128.49  3.000
 2D0  C4   C2   C1  122.85  3.000
 2D0  S9   C2   C1  108.66  3.000
 2D0  CL1  C3   C5  120.38  3.000
 2D0  CL1  C3   C1  119.00  3.000
 2D0  C5   C3   C1  120.62  3.000
 2D0  H1   C4   C6  120.83  3.000
 2D0  H1   C4   C2  121.30  3.000
 2D0  C6   C4   C2  117.87  3.000
 2D0  H2   C5   C6  119.98  3.000
 2D0  H2   C5   C3  119.77  3.000
 2D0  C6   C5   C3  120.25  3.000
 2D0  H3   C6   C5  119.25  3.000
 2D0  H3   C6   C4  119.88  3.000
 2D0  C5   C6   C4  120.87  3.000
 2D0  C8   N7   C1  110.61  3.000
 2D0  N10  C8   S9  119.58  3.000
 2D0  S9   C8   N7  115.77  3.000
 2D0  N10  C8   N7  124.64  3.000
 2D0  C8   S9   C2   88.60  3.000
 2D0  H5   N10  H4  117.65  3.000
 2D0  H5   N10  C8  122.37  3.000
 2D0  H4   N10  C8  119.24  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
 2D0  CONST_01  S9   C8   N7  C1    0.00  0.0  0
 2D0  CONST_02  C8   S9   C2  C1    0.00  0.0  0
 2D0  CONST_03  C6   C4   C2  C1    0.00  0.0  0
 2D0  CONST_04  C6   C5   C3  C1    0.00  0.0  0
 2D0  CONST_05  N7   C8   S9  C2    0.00  0.0  0
 2D0  CONST_06  C5   C6   C4  C2    0.00  0.0  0
 2D0  CONST_07  C8   N7   C1  C2    0.00  0.0  0
 2D0  CONST_08  C5   C3   C1  C2    0.00  0.0  0
 2D0  CONST_09  C8   N7   C1  C3  180.00  0.0  0
 2D0  CONST_10  S9   C2   C1  C3  180.00  0.0  0
 2D0  CONST_11  C4   C2   C1  C3    0.00  0.0  0
 2D0  CONST_12  C4   C6   C5  C3    0.00  0.0  0
 2D0  CONST_13  C8   S9   C2  C4  180.00  0.0  0
 2D0  CONST_14  N7   C1   C2  C4  180.00  0.0  0
 2D0  CONST_15  N7   C1   C3  C5  180.00  0.0  0
 2D0  CONST_16  S9   C2   C4  C6  180.00  0.0  0
 2D0  CONST_17  S9   C2   C1  N7    0.00  0.0  0
 2D0  CONST_18  N10  C8   N7  C1  180.00  0.0  0
 2D0  CONST_19  N10  C8   S9  C2  180.00  0.0  0
 2D0  CONST_20  CL1  C3   C1  C2  180.00  0.0  0
 2D0  CONST_21  CL1  C3   C5  C6  180.00  0.0  0
 2D0  CONST_22  CL1  C3   C1  N7    0.00  0.0  0
 2D0  CONST_23  H1   C4   C2  C1  180.00  0.0  0
 2D0  CONST_24  H2   C5   C3  C1  180.00  0.0  0
 2D0  CONST_25  H3   C6   C4  C2  180.00  0.0  0
 2D0  CONST_26  H4   N10  C8  N7    0.00  0.0  0
 2D0  CONST_27  H5   N10  C8  N7  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
 2D0  plan-1  C1   0.020
 2D0  plan-1  C2   0.020
 2D0  plan-1  C3   0.020
 2D0  plan-1  C4   0.020
 2D0  plan-1  C5   0.020
 2D0  plan-1  C6   0.020
 2D0  plan-1  N7   0.020
 2D0  plan-1  C8   0.020
 2D0  plan-1  S9   0.020
 2D0  plan-1  N10  0.020
 2D0  plan-1  CL1  0.020
 2D0  plan-1  H1   0.020
 2D0  plan-1  H2   0.020
 2D0  plan-1  H3   0.020
 2D0  plan-2  C8   0.020
 2D0  plan-2  N10  0.020
 2D0  plan-2  H4   0.020
 2D0  plan-2  H5   0.020

