# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:27:20 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1sc2ccc(Cl)cc2n1
#
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
 6U6  6U6  '3-(5-chloranyl-1,3-benzothiazol-2-yl)propanoic acid'  ligand  23  15  .  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_6U6
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
 6U6  C9  C   CR56  0  -0.231  -1.0920   1.0984  -0.1628
 6U6  C1  C   CH2   0  -0.581   3.2750  -0.3112  -0.4772
 6U6  C3  C   CR5   0   0.059   1.0571   0.1786   0.5326
 6U6  C2  C   CH2   0  -0.521   2.5035  -0.0474   0.8133
 6U6  C5  C   CR16  0  -0.275  -2.2858  -0.9407   0.3716
 6U6  C8  C   CR16  0  -0.281  -2.2618   1.7188  -0.5827
 6U6  O1  O   OH1   0  -0.593   5.3895  -0.7910  -1.3660
 6U6  C7  C   CR16  0  -0.224  -3.4421   1.0025  -0.5239
 6U6  C6  C   CR6   0  -0.040  -3.4388  -0.3122  -0.0497
 6U6  C4  C   CR56  0   0.351  -1.0924  -0.2218   0.3135
 6U6  CL  CL  CL    0  -0.122  -4.9399  -1.1767   0.0094
 6U6  N   N   N     0  -0.392   0.1364  -0.7038   0.6947
 6U6  S   S   S2    0   0.231   0.5206   1.7159  -0.1091
 6U6  C   C   C     0   0.559   4.7399  -0.5517  -0.2336
 6U6  O   O   O     0  -0.440   5.2731  -0.5317   0.8469
 6U6  H1  H   HCH2  0   0.300   2.8606  -1.1788  -0.9978
 6U6  H2  H   HCH2  0   0.292   3.1775   0.5283  -1.1711
 6U6  H3  H   HCH2  0   0.285   2.5830  -0.9022   1.4844
 6U6  H4  H   HCH2  0   0.280   2.9194   0.8184   1.3315
 6U6  H5  H   HCR6  0   0.288  -2.2932  -1.9581   0.7387
 6U6  H6  H   HCR6  0   0.285  -2.2614   2.7361  -0.9495
 6U6  H7  H   HOH1  0   0.482   6.3297  -0.9403  -1.1854
 6U6  H8  H   HCR6  0   0.288  -4.3674   1.4608  -0.8436

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
 6U6  CL  C6  single    1.733  0.020  1.733
 6U6  C5  C6  aromatic  1.379  0.020  1.379
 6U6  C5  C4  aromatic  1.394  0.020  1.394
 6U6  C6  C7  aromatic  1.398  0.020  1.398
 6U6  N   C4  aromatic  1.374  0.020  1.374
 6U6  N   C3  aromatic  1.286  0.020  1.286
 6U6  C4  C9  aromatic  1.403  0.020  1.403
 6U6  O   C   double    1.205  0.020  1.205
 6U6  C1  C2  single    1.526  0.020  1.526
 6U6  C1  C   single    1.504  0.020  1.504
 6U6  C7  C8  aromatic  1.382  0.020  1.382
 6U6  C3  C2  single    1.491  0.020  1.491
 6U6  C3  S   aromatic  1.750  0.020  1.750
 6U6  C9  C8  aromatic  1.389  0.020  1.389
 6U6  C9  S   aromatic  1.728  0.020  1.728
 6U6  C   O1  single    1.327  0.020  1.327
 6U6  C1  H1  single    0.970  0.020  1.090
 6U6  C1  H2  single    0.970  0.020  1.090
 6U6  C2  H3  single    0.970  0.020  1.090
 6U6  C2  H4  single    0.970  0.020  1.090
 6U6  C5  H5  single    0.930  0.020  1.080
 6U6  C8  H6  single    0.930  0.020  1.080
 6U6  O1  H7  single    0.850  0.020  0.980
 6U6  C7  H8  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
 6U6  S   C9  C4  109.03  3.000
 6U6  S   C9  C8  129.48  3.000
 6U6  C4  C9  C8  121.50  3.000
 6U6  H2  C1  H1  105.86  3.000
 6U6  H2  C1  C   108.19  3.000
 6U6  H1  C1  C   108.62  3.000
 6U6  H2  C1  C2  111.02  3.000
 6U6  H1  C1  C2  110.38  3.000
 6U6  C   C1  C2  112.51  3.000
 6U6  S   C3  N   115.44  3.000
 6U6  S   C3  C2  119.98  3.000
 6U6  N   C3  C2  124.55  3.000
 6U6  H4  C2  H3  107.59  3.000
 6U6  H4  C2  C3  109.81  3.000
 6U6  H3  C2  C3  107.80  3.000
 6U6  H4  C2  C1  110.24  3.000
 6U6  H3  C2  C1  110.39  3.000
 6U6  C3  C2  C1  110.94  3.000
 6U6  H5  C5  C4  120.33  3.000
 6U6  H5  C5  C6  121.78  3.000
 6U6  C4  C5  C6  117.89  3.000
 6U6  H6  C8  C7  120.16  3.000
 6U6  H6  C8  C9  121.49  3.000
 6U6  C7  C8  C9  118.35  3.000
 6U6  H7  O1  C   110.10  3.000
 6U6  H8  C7  C6  120.08  3.000
 6U6  H8  C7  C8  119.92  3.000
 6U6  C6  C7  C8  120.01  3.000
 6U6  CL  C6  C7  118.60  3.000
 6U6  C7  C6  C5  122.30  3.000
 6U6  CL  C6  C5  119.10  3.000
 6U6  N   C4  C5  124.96  3.000
 6U6  N   C4  C9  115.08  3.000
 6U6  C5  C4  C9  119.96  3.000
 6U6  C4  N   C3  111.39  3.000
 6U6  C3  S   C9   89.06  3.000
 6U6  O   C   O1  123.46  3.000
 6U6  O1  C   C1  111.55  3.000
 6U6  O   C   C1  124.99  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
 6U6  CONST_01  C6  C5  C4  C9     0.00   0.0  0
 6U6  CONST_02  C3  N   C4  C9     0.00   0.0  0
 6U6  CONST_03  C6  C7  C8  C9     0.00   0.0  0
 6U6  CONST_04  N   C3  S   C9     0.00   0.0  0
 6U6  CONST_05  C5  C4  N   C3   180.00   0.0  0
 6U6  CONST_06  C4  C9  S   C3     0.00   0.0  0
 6U6  CONST_07  C8  C9  S   C3   180.00   0.0  0
 6U6  CONST_08  C8  C7  C6  C5     0.00   0.0  0
 6U6  CONST_09  C8  C9  C4  C5     0.00   0.0  0
 6U6  CONST_10  S   C9  C4  C5   180.00   0.0  0
 6U6  CONST_11  N   C4  C9  C8   180.00   0.0  0
 6U6  CONST_12  C4  C5  C6  C7     0.00   0.0  0
 6U6  CONST_13  C4  C9  C8  C7     0.00   0.0  0
 6U6  CONST_14  S   C9  C8  C7   180.00   0.0  0
 6U6  CONST_15  N   C4  C5  C6   180.00   0.0  0
 6U6  CONST_16  S   C3  N   C4     0.00   0.0  0
 6U6  CONST_17  S   C9  C4  N      0.00   0.0  0
 6U6  CONST_18  C2  C3  S   C9   180.00   0.0  0
 6U6  CONST_19  C4  N   C3  C2   180.00   0.0  0
 6U6  CONST_20  CL  C6  C7  C8   180.00   0.0  0
 6U6  CONST_21  CL  C6  C5  C4   180.00   0.0  0
 6U6  CONST_22  H5  C5  C4  C9   180.00   0.0  0
 6U6  CONST_23  H8  C7  C8  C9   180.00   0.0  0
 6U6  CONST_24  H6  C8  C7  C6   180.00   0.0  0
 6U6  CONST_25  H7  O1  C   C1   180.00   0.0  0
 6U6  Var_01    N   C3  C2  C1   101.04  30.0  2
 6U6  Var_02    C   C1  C2  C3  -179.70  30.0  1
 6U6  Var_03    O   C   C1  C2    -0.66  30.0  3

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
 6U6  plan-1  C9  0.020
 6U6  plan-1  C3  0.020
 6U6  plan-1  C2  0.020
 6U6  plan-1  C5  0.020
 6U6  plan-1  C8  0.020
 6U6  plan-1  C7  0.020
 6U6  plan-1  C6  0.020
 6U6  plan-1  C4  0.020
 6U6  plan-1  CL  0.020
 6U6  plan-1  N   0.020
 6U6  plan-1  S   0.020
 6U6  plan-1  H5  0.020
 6U6  plan-1  H6  0.020
 6U6  plan-1  H8  0.020
 6U6  plan-2  C1  0.020
 6U6  plan-2  O1  0.020
 6U6  plan-2  C   0.020
 6U6  plan-2  O   0.020
 6U6  plan-2  H7  0.020

