# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:50:16 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-methyl-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2nc(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
 K2T  K2T  6-methyl-1,3-benzothiazol-2-amine  ligand  19  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 PERFECT
;

data_comp_K2T
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
 K2T  C1    C  CH3   0  -0.719   3.8780  -0.7719  -0.0471
 K2T  C2    C  CR6   0   0.074   2.4851  -0.2100  -0.0336
 K2T  C3    C  CR16  0  -0.297   2.2732   1.1735  -0.0096
 K2T  C4    C  CR16  0  -0.312   1.0030   1.7237   0.0324
 K2T  C5    C  CR56  0   0.334  -0.1061   0.8819   0.0502
 K2T  C6    C  CR56  0  -0.220   0.1112  -0.5047   0.0240
 K2T  C7    C  CR16  0  -0.329   1.3809  -1.0569  -0.0191
 K2T  S8    S  S2    0   0.159  -1.4266  -1.3202   0.0453
 K2T  C9    C  CR5   0   0.274  -2.2122   0.2590   0.0824
 K2T  N10   N  N     0  -0.458  -1.4215   1.2800   0.0816
 K2T  N11   N  NH2   0  -0.818  -3.5533   0.3250   0.1576
 K2T  H1    H  HCH3  0   0.246   4.2699  -0.8797   0.9665
 K2T  H1A   H  HCH3  0   0.242   3.9075  -1.7574  -0.5110
 K2T  H1B   H  HCH3  0   0.242   4.5653  -0.1241  -0.5911
 K2T  H3    H  HCR6  0   0.248   3.1297   1.8366  -0.0266
 K2T  H4    H  HCR6  0   0.255   0.8665   2.7975   0.0458
 K2T  H7    H  HCR6  0   0.261   1.5154  -2.1315  -0.0429
 K2T  HN11  H  HNH2  0   0.410  -4.1071  -0.4683  -0.1179
 K2T  HN1A  H  HNH2  0   0.406  -3.9742   1.2229  -0.0223

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
 K2T  C1   C2    single    1.502  0.020  1.502
 K2T  C2   C3    aromatic  1.400  0.020  1.400
 K2T  C2   C7    aromatic  1.392  0.020  1.392
 K2T  C3   C4    aromatic  1.385  0.020  1.385
 K2T  C4   C5    aromatic  1.393  0.020  1.393
 K2T  C5   C6    aromatic  1.404  0.020  1.404
 K2T  C5   N10   aromatic  1.375  0.020  1.375
 K2T  C6   C7    aromatic  1.385  0.020  1.385
 K2T  C6   S8    aromatic  1.741  0.020  1.741
 K2T  S8   C9    aromatic  1.764  0.020  1.764
 K2T  C9   N10   aromatic  1.291  0.020  1.291
 K2T  C9   N11   single    1.345  0.020  1.345
 K2T  C1   H1    single    0.970  0.020  1.090
 K2T  C1   H1A   single    0.970  0.020  1.090
 K2T  C1   H1B   single    0.970  0.020  1.090
 K2T  C3   H3    single    0.930  0.020  1.080
 K2T  C4   H4    single    0.930  0.020  1.080
 K2T  C7   H7    single    0.930  0.020  1.080
 K2T  N11  HN11  single    0.890  0.020  1.040
 K2T  N11  HN1A  single    0.890  0.020  1.040

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
 K2T  H1B   C1   H1A   107.94  3.000
 K2T  H1B   C1   H1    107.20  3.000
 K2T  H1A   C1   H1    107.23  3.000
 K2T  H1B   C1   C2    111.53  3.000
 K2T  H1A   C1   C2    111.54  3.000
 K2T  H1    C1   C2    111.18  3.000
 K2T  C7    C2   C3    118.77  3.000
 K2T  C7    C2   C1    120.55  3.000
 K2T  C3    C2   C1    120.68  3.000
 K2T  H3    C3   C4    118.84  3.000
 K2T  H3    C3   C2    119.02  3.000
 K2T  C4    C3   C2    122.14  3.000
 K2T  H4    C4   C5    119.94  3.000
 K2T  H4    C4   C3    120.67  3.000
 K2T  C5    C4   C3    119.39  3.000
 K2T  N10   C5   C6    115.76  3.000
 K2T  N10   C5   C4    125.97  3.000
 K2T  C6    C5   C4    118.27  3.000
 K2T  S8    C6   C7    128.56  3.000
 K2T  S8    C6   C5    109.01  3.000
 K2T  C7    C6   C5    122.43  3.000
 K2T  H7    C7   C6    120.66  3.000
 K2T  H7    C7   C2    120.33  3.000
 K2T  C6    C7   C2    119.01  3.000
 K2T  C9    S8   C6     88.52  3.000
 K2T  N11   C9   N10   124.87  3.000
 K2T  N11   C9   S8    119.29  3.000
 K2T  N10   C9   S8    115.79  3.000
 K2T  C9    N10  C5    110.91  3.000
 K2T  HN1A  N11  HN11  115.07  3.000
 K2T  HN1A  N11  C9    116.76  3.000
 K2T  HN11  N11  C9    119.67  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
 K2T  CONST_01  C5    C4   C3   C2    0.00   0.0  0
 K2T  CONST_02  C5    C6   C7   C2    0.00   0.0  0
 K2T  CONST_03  S8    C6   C7   C2  180.00   0.0  0
 K2T  CONST_04  C6    C7   C2   C3    0.00   0.0  0
 K2T  CONST_05  C6    C5   C4   C3    0.00   0.0  0
 K2T  CONST_06  N10   C5   C4   C3  180.00   0.0  0
 K2T  CONST_07  C7    C2   C3   C4    0.00   0.0  0
 K2T  CONST_08  C7    C6   C5   C4    0.00   0.0  0
 K2T  CONST_09  S8    C6   C5   C4  180.00   0.0  0
 K2T  CONST_10  C9    N10  C5   C4  180.00   0.0  0
 K2T  CONST_11  C9    S8   C6   C5    0.00   0.0  0
 K2T  CONST_12  S8    C9   N10  C5    0.00   0.0  0
 K2T  CONST_13  C9    N10  C5   C6    0.00   0.0  0
 K2T  CONST_14  N10   C9   S8   C6    0.00   0.0  0
 K2T  CONST_15  N10   C5   C6   C7  180.00   0.0  0
 K2T  CONST_16  C9    S8   C6   C7  180.00   0.0  0
 K2T  CONST_17  N10   C5   C6   S8    0.00   0.0  0
 K2T  CONST_18  C4    C3   C2   C1  180.00   0.0  0
 K2T  CONST_19  C6    C7   C2   C1  180.00   0.0  0
 K2T  CONST_20  N11   C9   N10  C5  180.00   0.0  0
 K2T  CONST_21  N11   C9   S8   C6  180.00   0.0  0
 K2T  CONST_22  H4    C4   C3   C2  180.00   0.0  0
 K2T  CONST_23  H7    C7   C2   C3  180.00   0.0  0
 K2T  CONST_24  H3    C3   C4   C5  180.00   0.0  0
 K2T  CONST_26  HN1A  N11  C9   S8  180.00   0.0  0
 K2T  Var_01    H1    C1   C2   C3   86.54  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
 K2T  plan-1  C1    0.020
 K2T  plan-1  C2    0.020
 K2T  plan-1  C3    0.020
 K2T  plan-1  C4    0.020
 K2T  plan-1  C5    0.020
 K2T  plan-1  C6    0.020
 K2T  plan-1  C7    0.020
 K2T  plan-1  S8    0.020
 K2T  plan-1  C9    0.020
 K2T  plan-1  N10   0.020
 K2T  plan-1  N11   0.020
 K2T  plan-1  H3    0.020
 K2T  plan-1  H4    0.020
 K2T  plan-1  H7    0.020
 K2T  plan-2  C9    0.020
 K2T  plan-2  N11   0.020
 K2T  plan-2  HN11  0.020
 K2T  plan-2  HN1A  0.020

