# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:43:32 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 6-chloro-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(Cl)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
 54T  54T  6-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_54T
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
 54T  N1  N   N     0  -0.458   1.9919  -1.2297  -0.0277
 54T  C4  C   CR16  0  -0.222  -0.9551   0.9177   0.0025
 54T  C5  C   CR6   0  -0.058  -1.9687  -0.0270  -0.0043
 54T  C6  C   CR5   0   0.303   2.7104  -0.1547  -0.0139
 54T  CL  CL  CL    0  -0.127  -3.6180   0.5080  -0.0024
 54T  C   C   CR16  0  -0.196  -1.6965  -1.3923  -0.0128
 54T  C3  C   CR56  0  -0.239   0.3468   0.4495  -0.0037
 54T  S   S   S2    0   0.185   1.8222   1.3686   0.0040
 54T  N   N   NH2   0  -0.801   4.0459  -0.1363  -0.0130
 54T  C2  C   CR56  0   0.368   0.6576  -0.9215  -0.0178
 54T  C1  C   CR16  0  -0.307  -0.3873  -1.8407  -0.0176
 54T  H1  H   HCR6  0   0.266  -1.1762   1.9759   0.0130
 54T  H2  H   HCR6  0   0.257  -2.5096  -2.1041  -0.0174
 54T  H3  H   HNH2  0   0.392   4.5496  -1.0043  -0.0078
 54T  H4  H   HNH2  0   0.393   4.5811   0.7100   0.0168
 54T  H5  H   HCR6  0   0.244  -0.1754  -2.9012  -0.0247

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
 54T  N   C6  single    1.336  0.020  1.336
 54T  S   C6  aromatic  1.763  0.020  1.763
 54T  S   C3  aromatic  1.738  0.020  1.738
 54T  C6  N1  aromatic  1.293  0.020  1.293
 54T  N1  C2  aromatic  1.369  0.020  1.369
 54T  C3  C2  aromatic  1.406  0.020  1.406
 54T  C3  C4  aromatic  1.384  0.020  1.384
 54T  C2  C1  aromatic  1.392  0.020  1.392
 54T  C4  C5  aromatic  1.386  0.020  1.386
 54T  C1  C   aromatic  1.384  0.020  1.384
 54T  C5  C   aromatic  1.392  0.020  1.392
 54T  C5  CL  single    1.734  0.020  1.734
 54T  C4  H1  single    0.930  0.020  1.080
 54T  C   H2  single    0.930  0.020  1.080
 54T  N   H3  single    0.860  0.020  1.020
 54T  N   H4  single    0.860  0.020  1.020
 54T  C1  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
 54T  C2  N1  C6  110.74  3.000
 54T  H1  C4  C3  121.58  3.000
 54T  H1  C4  C5  121.19  3.000
 54T  C3  C4  C5  117.23  3.000
 54T  C   C5  CL  119.25  3.000
 54T  CL  C5  C4  119.04  3.000
 54T  C   C5  C4  121.71  3.000
 54T  N   C6  S   119.46  3.000
 54T  S   C6  N1  116.00  3.000
 54T  N   C6  N1  124.54  3.000
 54T  H2  C   C1  119.89  3.000
 54T  H2  C   C5  119.93  3.000
 54T  C1  C   C5  120.18  3.000
 54T  C2  C3  S   109.15  3.000
 54T  C2  C3  C4  122.55  3.000
 54T  S   C3  C4  128.30  3.000
 54T  C3  S   C6   88.32  3.000
 54T  H4  N   H3  117.54  3.000
 54T  H4  N   C6  123.08  3.000
 54T  H3  N   C6  119.34  3.000
 54T  C1  C2  C3  118.57  3.000
 54T  C1  C2  N1  125.65  3.000
 54T  C3  C2  N1  115.78  3.000
 54T  H5  C1  C2  120.04  3.000
 54T  H5  C1  C   120.21  3.000
 54T  C2  C1  C   119.75  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
 54T  CONST_01  C3  S   C6  N1    0.00  0.0  0
 54T  CONST_02  S   C3  C2  N1    0.00  0.0  0
 54T  CONST_03  C4  C3  C2  N1  180.00  0.0  0
 54T  CONST_04  C   C1  C2  N1  180.00  0.0  0
 54T  CONST_05  C6  S   C3  C4  180.00  0.0  0
 54T  CONST_06  C1  C2  C3  C4    0.00  0.0  0
 54T  CONST_07  C1  C   C5  C4    0.00  0.0  0
 54T  CONST_08  S   C3  C4  C5  180.00  0.0  0
 54T  CONST_09  C2  C3  C4  C5    0.00  0.0  0
 54T  CONST_10  C2  C1  C   C5    0.00  0.0  0
 54T  CONST_11  C2  C3  S   C6    0.00  0.0  0
 54T  CONST_12  C3  C2  N1  C6    0.00  0.0  0
 54T  CONST_13  C1  C2  N1  C6  180.00  0.0  0
 54T  CONST_14  C3  C2  C1  C     0.00  0.0  0
 54T  CONST_15  C3  C4  C5  C     0.00  0.0  0
 54T  CONST_16  C2  N1  C6  S     0.00  0.0  0
 54T  CONST_17  C1  C2  C3  S   180.00  0.0  0
 54T  CONST_18  C3  C4  C5  CL  180.00  0.0  0
 54T  CONST_19  C1  C   C5  CL  180.00  0.0  0
 54T  CONST_20  N   C6  S   C3  180.00  0.0  0
 54T  CONST_21  C2  N1  C6  N   180.00  0.0  0
 54T  CONST_22  H5  C1  C2  N1    0.00  0.0  0
 54T  CONST_23  H2  C   C5  C4  180.00  0.0  0
 54T  CONST_24  H1  C4  C5  C   180.00  0.0  0
 54T  CONST_25  H3  N   C6  N1    0.00  0.0  0
 54T  CONST_26  H4  N   C6  N1  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
 54T  plan-1  N1  0.020
 54T  plan-1  C4  0.020
 54T  plan-1  C5  0.020
 54T  plan-1  C6  0.020
 54T  plan-1  CL  0.020
 54T  plan-1  C   0.020
 54T  plan-1  C3  0.020
 54T  plan-1  S   0.020
 54T  plan-1  N   0.020
 54T  plan-1  C2  0.020
 54T  plan-1  C1  0.020
 54T  plan-1  H1  0.020
 54T  plan-1  H2  0.020
 54T  plan-1  H5  0.020
 54T  plan-2  C6  0.020
 54T  plan-2  N   0.020
 54T  plan-2  H3  0.020
 54T  plan-2  H4  0.020

