# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:43:44 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 6-methoxy-1,3-benzothiazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(sc2c1)C(O)=O
#
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
 JBZ  JBZ  '6-methoxy-1,3-benzothiazole-2-carboxylic acid'  ligand  20  14  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JBZ
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
 JBZ  C10  C  CR5    0  -0.107  -1.9320  -0.1519  -0.0016
 JBZ  C01  C  CH3    0  -0.437   5.1139  -0.1905  -0.0124
 JBZ  O02  O  O2     0  -0.472   3.9914   0.6695  -0.0144
 JBZ  C03  C  C      0   0.386   2.7577   0.1305  -0.0088
 JBZ  C04  C  C1     0  -0.386   2.5122  -1.2531  -0.0048
 JBZ  C05  C  C1     0  -0.297   1.2188  -1.7389  -0.0005
 JBZ  C06  C  CR5    0   0.308   0.1459  -0.8520  -0.0008
 JBZ  C07  C  CR5    0  -0.218   0.4069   0.5318  -0.0043
 JBZ  C08  C  C1     0  -0.383   1.6990   1.0338  -0.0081
 JBZ  S09  S  S2     0   0.203  -1.0973   1.3866  -0.0039
 JBZ  N11  N  N      0  -0.386  -1.1854  -1.1949   0.0006
 JBZ  C12  C  C      0   0.395  -3.4487  -0.1031  -0.0048
 JBZ  O13  O  O      0  -0.582  -3.9083   1.0526   0.0027
 JBZ  O14  O  OC    -1  -0.569  -4.0410  -1.1886  -0.0156
 JBZ  H1   H  HCH3   0   0.261   5.9919   0.4505  -0.0109
 JBZ  H2   H  HCH3   0   0.229   5.1428  -0.8246   0.8772
 JBZ  H3   H  HCH3   0   0.229   5.1456  -0.8247  -0.9019
 JBZ  H4   H  H      0   0.283   3.3282  -1.9614  -0.0055
 JBZ  H5   H  H      0   0.267   1.0401  -2.8064   0.0028
 JBZ  H6   H  H      0   0.275   1.8924   2.0991  -0.0115

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
 JBZ  C01  O02  single    1.414  0.020  1.414
 JBZ  O02  C03  single    1.346  0.020  1.346
 JBZ  C03  C04  aromatic  1.405  0.020  1.405
 JBZ  C03  C08  aromatic  1.392  0.020  1.392
 JBZ  C04  C05  aromatic  1.382  0.020  1.382
 JBZ  C08  C07  aromatic  1.386  0.020  1.386
 JBZ  C05  C06  aromatic  1.392  0.020  1.392
 JBZ  C07  C06  aromatic  1.408  0.020  1.408
 JBZ  C07  S09  aromatic  1.730  0.020  1.730
 JBZ  C06  N11  aromatic  1.375  0.020  1.375
 JBZ  N11  C10  aromatic  1.283  0.020  1.283
 JBZ  S09  C10  aromatic  1.750  0.020  1.750
 JBZ  C10  C12  single    1.518  0.020  1.518
 JBZ  C12  O13  deloc     1.244  0.020  1.244
 JBZ  C12  O14  deloc     1.237  0.020  1.237
 JBZ  C01  H1   single    0.970  0.020  1.090
 JBZ  C01  H2   single    0.970  0.020  1.090
 JBZ  C01  H3   single    0.970  0.020  1.090
 JBZ  C04  H4   single    0.930  0.020  1.080
 JBZ  C05  H5   single    0.930  0.020  1.080
 JBZ  C08  H6   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
 JBZ  C12  C10  N11  127.44  3.000
 JBZ  C12  C10  S09  116.64  3.000
 JBZ  N11  C10  S09  115.92  3.000
 JBZ  H3   C01  H2   108.97  3.000
 JBZ  H3   C01  H1   108.65  3.000
 JBZ  H2   C01  H1   108.64  3.000
 JBZ  H3   C01  O02  112.02  3.000
 JBZ  H2   C01  O02  112.03  3.000
 JBZ  H1   C01  O02  106.41  3.000
 JBZ  C03  O02  C01  118.94  3.000
 JBZ  C08  C03  C04  120.41  3.000
 JBZ  C08  C03  O02  115.93  3.000
 JBZ  C04  C03  O02  123.66  3.000
 JBZ  H4   C04  C05  118.45  3.000
 JBZ  H4   C04  C03  120.90  3.000
 JBZ  C05  C04  C03  120.65  3.000
 JBZ  H5   C05  C06  120.07  3.000
 JBZ  H5   C05  C04  120.10  3.000
 JBZ  C06  C05  C04  119.83  3.000
 JBZ  N11  C06  C07  115.13  3.000
 JBZ  N11  C06  C05  125.98  3.000
 JBZ  C07  C06  C05  118.90  3.000
 JBZ  S09  C07  C08  129.16  3.000
 JBZ  S09  C07  C06  108.93  3.000
 JBZ  C08  C07  C06  121.91  3.000
 JBZ  H6   C08  C07  121.52  3.000
 JBZ  H6   C08  C03  120.18  3.000
 JBZ  C07  C08  C03  118.30  3.000
 JBZ  C07  S09  C10   88.88  3.000
 JBZ  C06  N11  C10  111.15  3.000
 JBZ  O14  C12  O13  129.70  3.000
 JBZ  O14  C12  C10  116.77  3.000
 JBZ  O13  C12  C10  113.52  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
 JBZ  CONST_01  C05  C06  N11  C10   180.00   0.0  0
 JBZ  CONST_02  C07  C06  N11  C10     0.00   0.0  0
 JBZ  CONST_03  C08  C07  S09  C10   180.00   0.0  0
 JBZ  CONST_04  C06  C07  S09  C10     0.00   0.0  0
 JBZ  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 JBZ  CONST_06  C06  C07  C08  C03     0.00   0.0  0
 JBZ  CONST_07  S09  C07  C08  C03   180.00   0.0  0
 JBZ  CONST_08  C07  C08  C03  C04     0.00   0.0  0
 JBZ  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 JBZ  CONST_10  N11  C06  C05  C04   180.00   0.0  0
 JBZ  CONST_11  C08  C03  C04  C05     0.00   0.0  0
 JBZ  CONST_12  C08  C07  C06  C05     0.00   0.0  0
 JBZ  CONST_13  S09  C07  C06  C05   180.00   0.0  0
 JBZ  CONST_14  S09  C10  N11  C06     0.00   0.0  0
 JBZ  CONST_15  N11  C10  S09  C07     0.00   0.0  0
 JBZ  CONST_16  N11  C06  C07  C08   180.00   0.0  0
 JBZ  CONST_17  N11  C06  C07  S09     0.00   0.0  0
 JBZ  CONST_18  C05  C04  C03  O02   180.00   0.0  0
 JBZ  CONST_19  C07  C08  C03  O02   180.00   0.0  0
 JBZ  CONST_20  C12  C10  N11  C06   180.00   0.0  0
 JBZ  CONST_21  C12  C10  S09  C07   180.00   0.0  0
 JBZ  CONST_22  H5   C05  C04  C03   180.00   0.0  0
 JBZ  CONST_23  H6   C08  C03  C04   180.00   0.0  0
 JBZ  CONST_24  H4   C04  C05  C06   180.00   0.0  0
 JBZ  Var_01    C04  C03  O02  C01    -0.19  30.0  2
 JBZ  Var_02    O13  C12  C10  S09    -0.57  30.0  2
 JBZ  Var_03    H1   C01  O02  C03  -179.63  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
 JBZ  plan-1  C10  0.020
 JBZ  plan-1  O02  0.020
 JBZ  plan-1  C03  0.020
 JBZ  plan-1  C04  0.020
 JBZ  plan-1  C05  0.020
 JBZ  plan-1  C06  0.020
 JBZ  plan-1  C07  0.020
 JBZ  plan-1  C08  0.020
 JBZ  plan-1  S09  0.020
 JBZ  plan-1  N11  0.020
 JBZ  plan-1  C12  0.020
 JBZ  plan-1  H4   0.020
 JBZ  plan-1  H5   0.020
 JBZ  plan-1  H6   0.020
 JBZ  plan-2  C10  0.020
 JBZ  plan-2  C12  0.020
 JBZ  plan-2  O13  0.020
 JBZ  plan-2  O14  0.020

