# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 07:40:24 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-amino-1,3-benzothiazole-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2nc(N)sc2c1
#
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
 6KT  6KT  2-amino-1,3-benzothiazole-6-carboxamide  ligand  20  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6KT
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
 6KT  C4   C  CR16  0  -0.300   0.7861   0.8032   0.0738
 6KT  C5   C  CR16  0  -0.280   1.4832  -1.5051   0.1876
 6KT  C6   C  CR6   0  -0.067   1.8069  -0.1438   0.1265
 6KT  C8   C  CR5   0   0.293  -2.8984  -0.1975   0.0111
 6KT  C10  C  C     0   0.492   3.2130   0.3558   0.1483
 6KT  N12  N  NH2   0  -0.815  -4.2339  -0.1552   0.0021
 6KT  C1   C  CR56  0   0.358  -0.8597  -1.0013   0.1082
 6KT  C2   C  CR56  0  -0.223  -0.5215   0.3639   0.0546
 6KT  C3   C  CR16  0  -0.312   0.1701  -1.9376   0.1829
 6KT  N7   N  N     0  -0.460  -2.1968  -1.2856   0.0830
 6KT  S9   S  S2    0   0.176  -1.9812   1.3072  -0.0318
 6KT  O11  O  O     0  -0.486   3.4705   1.5063   0.4796
 6KT  N13  N  NH2   0  -0.817   4.1666  -0.5224  -0.2052
 6KT  H15  H  HCR6  0   0.273   1.0189   1.8591   0.0381
 6KT  H16  H  HCR6  0   0.259   2.2619  -2.2525   0.2663
 6KT  H18  H  HNH2  0   0.417  -4.7250   0.6871  -0.2434
 6KT  H17  H  HNH2  0   0.413  -4.7339  -1.0192  -0.1311
 6KT  H14  H  HCR6  0   0.265  -0.0620  -2.9928   0.2422
 6KT  H19  H  HNH2  0   0.411   3.9557  -1.3961  -0.6543
 6KT  H20  H  HNH2  0   0.404   5.1254  -0.2166  -0.2437

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
 6KT  N13  C10  single    1.344  0.020  1.344
 6KT  C5   C3   aromatic  1.382  0.020  1.382
 6KT  C5   C6   aromatic  1.401  0.020  1.401
 6KT  C3   C1   aromatic  1.394  0.020  1.394
 6KT  C10  C6   single    1.492  0.020  1.492
 6KT  C10  O11  double    1.225  0.020  1.225
 6KT  C6   C4   aromatic  1.393  0.020  1.393
 6KT  C1   N7   aromatic  1.367  0.020  1.367
 6KT  C1   C2   aromatic  1.407  0.020  1.407
 6KT  N7   C8   aromatic  1.297  0.020  1.297
 6KT  C4   C2   aromatic  1.380  0.020  1.380
 6KT  C2   S9   aromatic  1.740  0.020  1.740
 6KT  C8   N12  single    1.336  0.020  1.336
 6KT  C8   S9   aromatic  1.763  0.020  1.763
 6KT  C4   H15  single    0.930  0.020  1.080
 6KT  C5   H16  single    0.930  0.020  1.080
 6KT  N12  H18  single    0.890  0.020  1.040
 6KT  N12  H17  single    0.890  0.020  1.040
 6KT  C3   H14  single    0.930  0.020  1.080
 6KT  N13  H19  single    0.860  0.020  1.020
 6KT  N13  H20  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
 6KT  H15  C4   C2   120.95  3.000
 6KT  H15  C4   C6   120.46  3.000
 6KT  C2   C4   C6   118.59  3.000
 6KT  H16  C5   C3   117.88  3.000
 6KT  H16  C5   C6   120.54  3.000
 6KT  C3   C5   C6   121.56  3.000
 6KT  C10  C6   C5   122.85  3.000
 6KT  C10  C6   C4   117.60  3.000
 6KT  C5   C6   C4   119.53  3.000
 6KT  S9   C8   N7   115.85  3.000
 6KT  S9   C8   N12  119.53  3.000
 6KT  N7   C8   N12  124.60  3.000
 6KT  N13  C10  O11  122.40  3.000
 6KT  O11  C10  C6   121.10  3.000
 6KT  N13  C10  C6   116.50  3.000
 6KT  H17  N12  H18  116.35  3.000
 6KT  H17  N12  C8   118.03  3.000
 6KT  H18  N12  C8   121.09  3.000
 6KT  N7   C1   C3   125.73  3.000
 6KT  N7   C1   C2   115.85  3.000
 6KT  C3   C1   C2   118.43  3.000
 6KT  S9   C2   C1   109.04  3.000
 6KT  S9   C2   C4   128.55  3.000
 6KT  C1   C2   C4   122.42  3.000
 6KT  H14  C3   C1   119.97  3.000
 6KT  H14  C3   C5   120.57  3.000
 6KT  C1   C3   C5   119.46  3.000
 6KT  C1   N7   C8   110.84  3.000
 6KT  C2   S9   C8    88.42  3.000
 6KT  H20  N13  H19  116.54  3.000
 6KT  H20  N13  C10  119.16  3.000
 6KT  H19  N13  C10  122.47  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
 6KT  CONST_01  C3   C5   C6   C4      0.00   0.0  0
 6KT  CONST_02  C3   C1   C2   C4      0.00   0.0  0
 6KT  CONST_03  N7   C1   C2   C4    180.00   0.0  0
 6KT  CONST_04  C8   S9   C2   C4    180.00   0.0  0
 6KT  CONST_05  N7   C1   C3   C5    180.00   0.0  0
 6KT  CONST_06  C2   C1   C3   C5      0.00   0.0  0
 6KT  CONST_07  C2   C4   C6   C5      0.00   0.0  0
 6KT  CONST_08  C1   C3   C5   C6      0.00   0.0  0
 6KT  CONST_09  C1   C2   C4   C6      0.00   0.0  0
 6KT  CONST_10  S9   C2   C4   C6    180.00   0.0  0
 6KT  CONST_11  C3   C1   N7   C8    180.00   0.0  0
 6KT  CONST_12  C2   C1   N7   C8      0.00   0.0  0
 6KT  CONST_13  C1   C2   S9   C8      0.00   0.0  0
 6KT  CONST_14  S9   C8   N7   C1      0.00   0.0  0
 6KT  CONST_15  N7   C8   S9   C2      0.00   0.0  0
 6KT  CONST_16  S9   C2   C1   C3    180.00   0.0  0
 6KT  CONST_17  S9   C2   C1   N7      0.00   0.0  0
 6KT  CONST_18  C3   C5   C6   C10   180.00   0.0  0
 6KT  CONST_19  C2   C4   C6   C10   180.00   0.0  0
 6KT  CONST_20  C1   N7   C8   N12   180.00   0.0  0
 6KT  CONST_21  C2   S9   C8   N12   180.00   0.0  0
 6KT  CONST_22  H16  C5   C6   C4    180.00   0.0  0
 6KT  CONST_23  H15  C4   C6   C5    180.00   0.0  0
 6KT  CONST_24  H14  C3   C5   C6    180.00   0.0  0
 6KT  CONST_25  H18  N12  C8   N7    180.00   0.0  0
 6KT  CONST_26  H17  N12  C8   N7      0.00   0.0  0
 6KT  CONST_27  H19  N13  C10  C6      0.00   0.0  0
 6KT  CONST_28  H20  N13  C10  C6    180.00   0.0  0
 6KT  Var_01    N13  C10  C6   C4   -160.46  30.0  2

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
 6KT  plan-1  C4   0.020
 6KT  plan-1  C5   0.020
 6KT  plan-1  C6   0.020
 6KT  plan-1  C8   0.020
 6KT  plan-1  C10  0.020
 6KT  plan-1  N12  0.020
 6KT  plan-1  C1   0.020
 6KT  plan-1  C2   0.020
 6KT  plan-1  C3   0.020
 6KT  plan-1  N7   0.020
 6KT  plan-1  S9   0.020
 6KT  plan-1  H15  0.020
 6KT  plan-1  H16  0.020
 6KT  plan-1  H14  0.020
 6KT  plan-2  C6   0.020
 6KT  plan-2  C10  0.020
 6KT  plan-2  O11  0.020
 6KT  plan-2  N13  0.020
 6KT  plan-2  H19  0.020
 6KT  plan-2  H20  0.020
 6KT  plan-3  C8   0.020
 6KT  plan-3  N12  0.020
 6KT  plan-3  H18  0.020
 6KT  plan-3  H17  0.020

