# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:44:17 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-(1,3-benzothiazol-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1sc2ccccc2n1
#
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
 EYJ  EYJ  '3-(1,3-benzothiazol-2-yl)propanoic acid'  ligand  22  14  .  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_EYJ
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
 EYJ  C1  C  CH2    0  -0.527   2.5755   0.0334  -0.4831
 EYJ  C2  C  CH2    0  -0.483   1.7096  -0.2273   0.7466
 EYJ  C3  C  CR5    0  -0.004   0.2505  -0.1825   0.4495
 EYJ  C6  C  CR16   0  -0.201  -4.2094  -1.1483   0.0153
 EYJ  C4  C  CR56   0   0.294  -1.8599  -0.8041   0.3008
 EYJ  O1  O  OC    -1  -0.660   4.8183   0.1931  -1.2115
 EYJ  C   C  C      0   0.438   4.0929  -0.0593  -0.2289
 EYJ  O   O  O      0  -0.696   4.4707  -0.3764   0.9150
 EYJ  S   S  S2     0   0.217  -0.4582   1.2627  -0.2530
 EYJ  C9  C  CR56   0  -0.314  -2.0048   0.4872  -0.2321
 EYJ  N   N  N      0  -0.254  -0.5773  -1.1414   0.6697
 EYJ  C8  C  CR16   0  -0.248  -3.2392   0.9723  -0.6482
 EYJ  C7  C  CR16   0  -0.276  -4.3399   0.1398  -0.5137
 EYJ  C5  C  CR16   0  -0.308  -2.9784  -1.6286   0.4224
 EYJ  H1  H  HCH2   0   0.226   2.3113  -0.6744  -1.2755
 EYJ  H2  H  HCH2   0   0.276   2.3608   1.0246  -0.8953
 EYJ  H3  H  HCH2   0   0.223   1.9265  -1.2091   1.1666
 EYJ  H4  H  HCH2   0   0.251   1.9347   0.5092   1.5224
 EYJ  H5  H  HCR6   0   0.276  -5.0855  -1.7764   0.1080
 EYJ  H7  H  HCR6   0   0.270  -3.3433   1.9676  -1.0597
 EYJ  H8  H  HCR6   0   0.265  -5.3134   0.4947  -0.8253
 EYJ  H9  H  HCR6   0   0.236  -2.8733  -2.6247   0.8331

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
 EYJ  C5  C6  aromatic  1.383  0.020  1.383
 EYJ  C5  C4  aromatic  1.395  0.020  1.395
 EYJ  C6  C7  aromatic  1.399  0.020  1.399
 EYJ  N   C4  aromatic  1.377  0.020  1.377
 EYJ  N   C3  aromatic  1.286  0.020  1.286
 EYJ  C4  C9  aromatic  1.404  0.020  1.404
 EYJ  O   C   deloc     1.246  0.020  1.246
 EYJ  C2  C3  single    1.490  0.020  1.490
 EYJ  C2  C1  single    1.526  0.020  1.526
 EYJ  C3  S   aromatic  1.756  0.020  1.756
 EYJ  C7  C8  aromatic  1.387  0.020  1.387
 EYJ  C9  C8  aromatic  1.390  0.020  1.390
 EYJ  C9  S   aromatic  1.730  0.020  1.730
 EYJ  C   C1  single    1.541  0.020  1.541
 EYJ  C   O1  deloc     1.247  0.020  1.247
 EYJ  C1  H1  single    0.970  0.020  1.090
 EYJ  C1  H2  single    0.970  0.020  1.090
 EYJ  C2  H3  single    0.970  0.020  1.090
 EYJ  C2  H4  single    0.970  0.020  1.090
 EYJ  C6  H5  single    0.930  0.020  1.080
 EYJ  C8  H7  single    0.930  0.020  1.080
 EYJ  C7  H8  single    0.930  0.020  1.080
 EYJ  C5  H9  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
 EYJ  H2  C1  H1  105.39  3.000
 EYJ  H2  C1  C   108.04  3.000
 EYJ  H1  C1  C   108.54  3.000
 EYJ  H2  C1  C2  110.29  3.000
 EYJ  H1  C1  C2  109.62  3.000
 EYJ  C   C1  C2  114.54  3.000
 EYJ  H4  C2  H3  107.00  3.000
 EYJ  H4  C2  C3  108.84  3.000
 EYJ  H3  C2  C3  107.39  3.000
 EYJ  H4  C2  C1  109.87  3.000
 EYJ  H3  C2  C1  110.58  3.000
 EYJ  C3  C2  C1  112.94  3.000
 EYJ  N   C3  S   114.99  3.000
 EYJ  S   C3  C2  119.98  3.000
 EYJ  N   C3  C2  125.03  3.000
 EYJ  H5  C6  C5  119.60  3.000
 EYJ  H5  C6  C7  119.44  3.000
 EYJ  C5  C6  C7  120.96  3.000
 EYJ  C5  C4  N   125.38  3.000
 EYJ  N   C4  C9  115.03  3.000
 EYJ  C5  C4  C9  119.59  3.000
 EYJ  O   C   O1  126.77  3.000
 EYJ  O1  C   C1  115.50  3.000
 EYJ  O   C   C1  117.73  3.000
 EYJ  C9  S   C3   89.26  3.000
 EYJ  C8  C9  S   129.33  3.000
 EYJ  S   C9  C4  108.93  3.000
 EYJ  C8  C9  C4  121.74  3.000
 EYJ  C4  N   C3  111.79  3.000
 EYJ  H7  C8  C7  120.85  3.000
 EYJ  H7  C8  C9  121.35  3.000
 EYJ  C7  C8  C9  117.80  3.000
 EYJ  H8  C7  C8  119.30  3.000
 EYJ  H8  C7  C6  119.66  3.000
 EYJ  C8  C7  C6  121.03  3.000
 EYJ  H9  C5  C4  119.94  3.000
 EYJ  H9  C5  C6  121.18  3.000
 EYJ  C4  C5  C6  118.88  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
 EYJ  CONST_01  C5  C4  N   C3   180.00   0.0  0
 EYJ  CONST_02  C9  C4  N   C3     0.00   0.0  0
 EYJ  CONST_03  C4  C9  S   C3     0.00   0.0  0
 EYJ  CONST_04  C8  C9  S   C3   180.00   0.0  0
 EYJ  CONST_05  N   C4  C5  C6   180.00   0.0  0
 EYJ  CONST_06  C9  C4  C5  C6     0.00   0.0  0
 EYJ  CONST_07  C9  C8  C7  C6     0.00   0.0  0
 EYJ  CONST_08  C7  C6  C5  C4     0.00   0.0  0
 EYJ  CONST_09  S   C3  N   C4     0.00   0.0  0
 EYJ  CONST_10  C7  C8  C9  C4     0.00   0.0  0
 EYJ  CONST_11  C5  C4  C9  S    180.00   0.0  0
 EYJ  CONST_12  N   C4  C9  S      0.00   0.0  0
 EYJ  CONST_13  C7  C8  C9  S    180.00   0.0  0
 EYJ  CONST_14  N   C3  S   C9     0.00   0.0  0
 EYJ  CONST_15  C8  C9  C4  N    180.00   0.0  0
 EYJ  CONST_16  C5  C6  C7  C8     0.00   0.0  0
 EYJ  CONST_17  C5  C4  C9  C8     0.00   0.0  0
 EYJ  CONST_18  C4  N   C3  C2   180.00   0.0  0
 EYJ  CONST_19  C9  S   C3  C2   180.00   0.0  0
 EYJ  CONST_20  H7  C8  C7  C6   180.00   0.0  0
 EYJ  CONST_21  H5  C6  C5  C4   180.00   0.0  0
 EYJ  CONST_22  H9  C5  C4  C9   180.00   0.0  0
 EYJ  CONST_23  H8  C7  C8  C9   180.00   0.0  0
 EYJ  Var_01    N   C3  C2  C1   122.65  30.0  2
 EYJ  Var_02    C   C1  C2  C3  -177.71  30.0  3
 EYJ  Var_03    O   C   C1  C2     2.41  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
 EYJ  plan-1  C2  0.020
 EYJ  plan-1  C3  0.020
 EYJ  plan-1  C6  0.020
 EYJ  plan-1  C4  0.020
 EYJ  plan-1  S   0.020
 EYJ  plan-1  C9  0.020
 EYJ  plan-1  N   0.020
 EYJ  plan-1  C8  0.020
 EYJ  plan-1  C7  0.020
 EYJ  plan-1  C5  0.020
 EYJ  plan-1  H5  0.020
 EYJ  plan-1  H7  0.020
 EYJ  plan-1  H8  0.020
 EYJ  plan-1  H9  0.020
 EYJ  plan-2  C1  0.020
 EYJ  plan-2  O1  0.020
 EYJ  plan-2  C   0.020
 EYJ  plan-2  O   0.020

