# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 03:56:01 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (1,3-benzothiazol-2-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1sc2ccccc2n1
#
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
 EYV  EYV  '(1,3-benzothiazol-2-yl)acetic acid'  ligand  19  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EYV
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
 EYV  C1  C  CH2    0  -0.689   2.2617   0.0449  -0.9505
 EYV  C2  C  CR5    0   0.099   0.8128   0.0298  -0.6435
 EYV  C3  C  CR56   0   0.336  -1.2504   0.7334  -0.3231
 EYV  C4  C  CR16   0  -0.305  -2.3243   1.6224  -0.2721
 EYV  C5  C  CR16   0  -0.244  -3.5665   1.1520   0.1111
 EYV  C6  C  CR16   0  -0.254  -3.7541  -0.1934   0.4450
 EYV  C7  C  CR16   0  -0.268  -2.7008  -1.0908   0.4017
 EYV  C8  C  CR56   0  -0.232  -1.4529  -0.6146   0.0173
 EYV  O1  O  OC    -1  -0.602   4.3795   0.1322   0.0995
 EYV  C   C  C      0   0.442   3.1571   0.1207   0.3209
 EYV  O   O  O      0  -0.607   2.5765   0.1667   1.4171
 EYV  S   S  S2     0   0.207   0.0460  -1.4623  -0.1434
 EYV  N   N  N      0  -0.371   0.0353   1.0538  -0.6925
 EYV  H1  H  HCH2   0   0.251   2.5410  -0.8403  -1.5277
 EYV  H2  H  HCH2   0   0.267   2.4709   0.9088  -1.5853
 EYV  H3  H  HCR6   0   0.245  -2.1757   2.6631  -0.5304
 EYV  H4  H  HCR6   0   0.239  -4.4057   1.8335   0.1519
 EYV  H5  H  HCR6   0   0.240  -4.7352  -0.5402   0.7406
 EYV  H6  H  HCR6   0   0.246  -2.8496  -2.1312   0.6586

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
 EYV  C4  C5  aromatic  1.382  0.020  1.382
 EYV  C4  C3  aromatic  1.395  0.020  1.395
 EYV  C5  C6  aromatic  1.399  0.020  1.399
 EYV  N   C3  aromatic  1.375  0.020  1.375
 EYV  N   C2  aromatic  1.287  0.020  1.287
 EYV  C3  C8  aromatic  1.405  0.020  1.405
 EYV  O   C   deloc     1.241  0.020  1.241
 EYV  C6  C7  aromatic  1.384  0.020  1.384
 EYV  C2  C1  single    1.481  0.020  1.481
 EYV  C2  S   aromatic  1.751  0.020  1.751
 EYV  C1  C   single    1.557  0.020  1.557
 EYV  C8  C7  aromatic  1.390  0.020  1.390
 EYV  C8  S   aromatic  1.729  0.020  1.729
 EYV  C   O1  deloc     1.242  0.020  1.242
 EYV  C1  H1  single    0.970  0.020  1.090
 EYV  C1  H2  single    0.970  0.020  1.090
 EYV  C4  H3  single    0.930  0.020  1.080
 EYV  C5  H4  single    0.930  0.020  1.080
 EYV  C6  H5  single    0.930  0.020  1.080
 EYV  C7  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
 EYV  H2  C1  H1  106.54  3.000
 EYV  H2  C1  C   109.02  3.000
 EYV  H1  C1  C   108.89  3.000
 EYV  H2  C1  C2  108.41  3.000
 EYV  H1  C1  C2  110.56  3.000
 EYV  C   C1  C2  113.19  3.000
 EYV  N   C2  S   115.13  3.000
 EYV  S   C2  C1  119.76  3.000
 EYV  N   C2  C1  125.11  3.000
 EYV  N   C3  C8  115.04  3.000
 EYV  C8  C3  C4  119.45  3.000
 EYV  N   C3  C4  125.51  3.000
 EYV  H3  C4  C5  121.11  3.000
 EYV  H3  C4  C3  119.88  3.000
 EYV  C5  C4  C3  119.01  3.000
 EYV  H4  C5  C6  119.53  3.000
 EYV  H4  C5  C4  119.54  3.000
 EYV  C6  C5  C4  120.93  3.000
 EYV  H5  C6  C7  119.39  3.000
 EYV  H5  C6  C5  119.68  3.000
 EYV  C7  C6  C5  120.93  3.000
 EYV  H6  C7  C8  121.24  3.000
 EYV  H6  C7  C6  120.75  3.000
 EYV  C8  C7  C6  118.01  3.000
 EYV  S   C8  C7  129.49  3.000
 EYV  S   C8  C3  108.84  3.000
 EYV  C7  C8  C3  121.68  3.000
 EYV  O   C   O1  128.12  3.000
 EYV  O1  C   C1  114.88  3.000
 EYV  O   C   C1  116.99  3.000
 EYV  C8  S   C2   89.33  3.000
 EYV  C3  N   C2  111.66  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
 EYV  CONST_01  C4  C3  N   C2  180.00   0.0  0
 EYV  CONST_02  C8  C3  N   C2    0.00   0.0  0
 EYV  CONST_03  C3  C8  S   C2    0.00   0.0  0
 EYV  CONST_04  C7  C8  S   C2  180.00   0.0  0
 EYV  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 EYV  CONST_06  S   C2  N   C3    0.00   0.0  0
 EYV  CONST_07  C6  C7  C8  C3    0.00   0.0  0
 EYV  CONST_08  C7  C6  C5  C4    0.00   0.0  0
 EYV  CONST_09  C7  C8  C3  C4    0.00   0.0  0
 EYV  CONST_10  S   C8  C3  C4  180.00   0.0  0
 EYV  CONST_11  N   C3  C4  C5  180.00   0.0  0
 EYV  CONST_12  C8  C3  C4  C5    0.00   0.0  0
 EYV  CONST_13  C8  C7  C6  C5    0.00   0.0  0
 EYV  CONST_14  S   C8  C7  C6  180.00   0.0  0
 EYV  CONST_15  N   C3  C8  C7  180.00   0.0  0
 EYV  CONST_16  N   C2  S   C8    0.00   0.0  0
 EYV  CONST_17  N   C3  C8  S     0.00   0.0  0
 EYV  CONST_18  C3  N   C2  C1  180.00   0.0  0
 EYV  CONST_19  C8  S   C2  C1  180.00   0.0  0
 EYV  CONST_20  H4  C5  C4  C3  180.00   0.0  0
 EYV  CONST_21  H6  C7  C8  C3  180.00   0.0  0
 EYV  CONST_22  H5  C6  C5  C4  180.00   0.0  0
 EYV  CONST_23  H3  C4  C5  C6  180.00   0.0  0
 EYV  Var_01    N   C2  C1  C    98.67  30.0  1
 EYV  Var_02    O   C   C1  C2   -0.40  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
 EYV  plan-1  C1  0.020
 EYV  plan-1  C2  0.020
 EYV  plan-1  C3  0.020
 EYV  plan-1  C4  0.020
 EYV  plan-1  C5  0.020
 EYV  plan-1  C6  0.020
 EYV  plan-1  C7  0.020
 EYV  plan-1  C8  0.020
 EYV  plan-1  S   0.020
 EYV  plan-1  N   0.020
 EYV  plan-1  H3  0.020
 EYV  plan-1  H4  0.020
 EYV  plan-1  H5  0.020
 EYV  plan-1  H6  0.020
 EYV  plan-2  C1  0.020
 EYV  plan-2  O1  0.020
 EYV  plan-2  C   0.020
 EYV  plan-2  O   0.020

