# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:02:12 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: s1cnc2ccccc12
#
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
 BOT  BOT  '1,3-benzothiazole        '  ligand  14  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BOT
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
 BOT  C8   C  CR15  0  -0.219  -0.7134   0.0282  -2.0687
 BOT  N1   N  N     0  -0.376  -1.5172   0.0323  -1.0679
 BOT  C9   C  CR56  0   0.334  -0.8178   0.0144   0.1176
 BOT  S1   S  S2    0   0.212   0.9832   0.0029  -1.7024
 BOT  C10  C  CR56  0  -0.234   0.5798  -0.0035  -0.0204
 BOT  C11  C  CR16  0  -0.275   1.4233  -0.0224   1.0858
 BOT  C12  C  CR16  0  -0.263   0.8421  -0.0236   2.3402
 BOT  C13  C  CR16  0  -0.257  -0.5501  -0.0060   2.4928
 BOT  C14  C  CR16  0  -0.300  -1.3849   0.0129   1.3933
 BOT  H8   H  HCR5  0   0.307  -1.0383   0.0400  -3.1005
 BOT  H11  H  HCR6  0   0.275   2.4988  -0.0356   0.9719
 BOT  H12  H  HCR6  0   0.266   1.4755  -0.0383   3.2170
 BOT  H13  H  HCR6  0   0.264  -0.9756  -0.0076   3.4876
 BOT  H14  H  HCR6  0   0.267  -2.4611   0.0265   1.5054

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
 BOT  C8   N1   aromatic  1.284  0.020  1.284
 BOT  C8   S1   aromatic  1.736  0.020  1.736
 BOT  C8   H8   single    0.930  0.020  1.080
 BOT  N1   C9   aromatic  1.377  0.020  1.377
 BOT  C9   C10  aromatic  1.404  0.020  1.404
 BOT  C9   C14  aromatic  1.396  0.020  1.396
 BOT  S1   C10  aromatic  1.730  0.020  1.730
 BOT  C10  C11  aromatic  1.391  0.020  1.391
 BOT  C11  C12  aromatic  1.382  0.020  1.382
 BOT  C11  H11  single    0.930  0.020  1.080
 BOT  C12  C13  aromatic  1.401  0.020  1.401
 BOT  C12  H12  single    0.930  0.020  1.080
 BOT  C13  C14  aromatic  1.381  0.020  1.381
 BOT  C13  H13  single    0.930  0.020  1.080
 BOT  C14  H14  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
 BOT  H8   C8   S1   119.66  3.000
 BOT  H8   C8   N1   123.74  3.000
 BOT  S1   C8   N1   116.59  3.000
 BOT  C9   N1   C8   110.68  3.000
 BOT  C14  C9   C10  119.60  3.000
 BOT  C14  C9   N1   125.49  3.000
 BOT  C10  C9   N1   114.91  3.000
 BOT  C10  S1   C8    88.70  3.000
 BOT  C11  C10  S1   129.19  3.000
 BOT  C11  C10  C9   121.69  3.000
 BOT  S1   C10  C9   109.12  3.000
 BOT  H11  C11  C12  120.91  3.000
 BOT  H11  C11  C10  121.28  3.000
 BOT  C12  C11  C10  117.81  3.000
 BOT  H12  C12  C13  119.60  3.000
 BOT  H12  C12  C11  119.29  3.000
 BOT  C13  C12  C11  121.11  3.000
 BOT  H13  C13  C14  119.63  3.000
 BOT  H13  C13  C12  119.41  3.000
 BOT  C14  C13  C12  120.96  3.000
 BOT  H14  C14  C13  121.26  3.000
 BOT  H14  C14  C9   119.92  3.000
 BOT  C13  C14  C9   118.82  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
 BOT  CONST_01  C10  C9   N1   C8     0.00  0.0  0
 BOT  CONST_02  C14  C9   N1   C8   180.00  0.0  0
 BOT  CONST_03  C9   C10  S1   C8     0.00  0.0  0
 BOT  CONST_04  C11  C10  S1   C8   180.00  0.0  0
 BOT  CONST_05  C10  S1   C8   N1     0.00  0.0  0
 BOT  CONST_06  S1   C10  C9   N1     0.00  0.0  0
 BOT  CONST_07  C11  C10  C9   N1   180.00  0.0  0
 BOT  CONST_08  C13  C14  C9   N1   180.00  0.0  0
 BOT  CONST_09  S1   C8   N1   C9     0.00  0.0  0
 BOT  CONST_10  C12  C11  C10  C9     0.00  0.0  0
 BOT  CONST_11  C12  C13  C14  C9     0.00  0.0  0
 BOT  CONST_12  C14  C9   C10  S1   180.00  0.0  0
 BOT  CONST_13  C12  C11  C10  S1   180.00  0.0  0
 BOT  CONST_14  C13  C14  C9   C10    0.00  0.0  0
 BOT  CONST_15  C13  C12  C11  C10    0.00  0.0  0
 BOT  CONST_16  C14  C9   C10  C11    0.00  0.0  0
 BOT  CONST_17  C14  C13  C12  C11    0.00  0.0  0
 BOT  CONST_18  H14  C14  C9   N1     0.00  0.0  0
 BOT  CONST_19  H8   C8   N1   C9   180.00  0.0  0
 BOT  CONST_20  H11  C11  C10  C9   180.00  0.0  0
 BOT  CONST_21  H13  C13  C14  C9   180.00  0.0  0
 BOT  CONST_22  H12  C12  C11  C10  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
 BOT  plan-1  C8   0.020
 BOT  plan-1  N1   0.020
 BOT  plan-1  C9   0.020
 BOT  plan-1  S1   0.020
 BOT  plan-1  C10  0.020
 BOT  plan-1  C11  0.020
 BOT  plan-1  C12  0.020
 BOT  plan-1  C13  0.020
 BOT  plan-1  C14  0.020
 BOT  plan-1  H8   0.020
 BOT  plan-1  H11  0.020
 BOT  plan-1  H12  0.020
 BOT  plan-1  H13  0.020
 BOT  plan-1  H14  0.020

