# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 06:45:37 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1\C(Sc2ccc(O)cc12)=C\C(C)=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
 EHB  EHB  (1Z)-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2(3H)-ylidene)propan-2-one  ligand  29  16  .  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_EHB
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
 EHB  N     N  NR5   0  -0.573   0.0520  -0.9914   0.2891
 EHB  O     O  O     0  -0.483   3.3351   1.5055   0.0041
 EHB  S     S  S2    0   0.244   0.7176   1.4780   0.0213
 EHB  C1    C  CR6   0   0.373  -3.5214  -0.0306   0.1364
 EHB  C2    C  CR16  0  -0.433  -2.4233  -0.8819   0.2294
 EHB  C3    C  CR56  0   0.576  -1.1547  -0.3217   0.1928
 EHB  C4    C  CR56  0  -0.312  -0.9795   1.0528   0.0536
 EHB  C5    C  CR16  0  -0.274  -2.0742   1.8924  -0.0404
 EHB  C6    C  CR16  0  -0.399  -3.3490   1.3492   0.0021
 EHB  C7    C  CR5   0   0.239   1.1549  -0.2041   0.1895
 EHB  C8    C  C1    0  -0.533   2.4551  -0.6420   0.2146
 EHB  C9    C  C     0   0.357   3.5300   0.2899   0.1030
 EHB  C10   C  CH3   0  -0.765   4.9314  -0.2658   0.0688
 EHB  C11   C  CH2   0  -0.348   0.1440  -2.4398   0.4062
 EHB  C12   C  CH3   0  -0.659   0.3004  -3.1254  -0.9398
 EHB  O13   O  OH1   0  -0.631  -4.7410  -0.5991   0.1809
 EHB  H2    H  HCR6  0   0.283  -2.5783  -1.9484   0.3236
 EHB  H5    H  HCR6  0   0.277  -1.9452   2.9616  -0.1453
 EHB  H6    H  HCR6  0   0.277  -4.2111   2.0009  -0.0721
 EHB  H8    H  H     0   0.268   2.6719  -1.6967   0.2993
 EHB  H10   H  HCH3  0   0.252   5.6354   0.4292   0.5248
 EHB  H10A  H  HCH3  0   0.245   5.0067  -1.2315   0.5663
 EHB  H10B  H  HCH3  0   0.262   5.2362  -0.4089  -0.9708
 EHB  H11   H  HCH2  0   0.277   0.9764  -2.6772   1.0672
 EHB  H11A  H  HCH2  0   0.281  -0.7500  -2.7918   0.9178
 EHB  H12   H  HCH3  0   0.246   0.3839  -4.2018  -0.7938
 EHB  H12A  H  HCH3  0   0.238  -0.5594  -2.9392  -1.5833
 EHB  H12B  H  HCH3  0   0.239   1.1967  -2.7860  -1.4583
 EHB  HO13  H  HOH1  0   0.477  -5.4285   0.0729   0.1147

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
 EHB  N    C3    single    1.383  0.020  1.383
 EHB  N    C7    single    1.359  0.020  1.359
 EHB  N    C11   single    1.456  0.020  1.456
 EHB  O    C9    double    1.235  0.020  1.235
 EHB  S    C4    single    1.750  0.020  1.750
 EHB  S    C7    single    1.746  0.020  1.746
 EHB  C1   C2    aromatic  1.393  0.020  1.393
 EHB  C1   C6    aromatic  1.397  0.020  1.397
 EHB  C1   O13   single    1.346  0.020  1.346
 EHB  C2   C3    aromatic  1.387  0.020  1.387
 EHB  C3   C4    aromatic  1.393  0.020  1.393
 EHB  C4   C5    aromatic  1.383  0.020  1.383
 EHB  C5   C6    aromatic  1.386  0.020  1.386
 EHB  C7   C8    double    1.372  0.020  1.372
 EHB  C8   C9    single    1.427  0.020  1.427
 EHB  C9   C10   single    1.508  0.020  1.508
 EHB  C11  C12   single    1.519  0.020  1.519
 EHB  C2   H2    single    0.930  0.020  1.080
 EHB  C5   H5    single    0.930  0.020  1.080
 EHB  C6   H6    single    0.930  0.020  1.080
 EHB  C8   H8    single    0.930  0.020  1.080
 EHB  C10  H10   single    0.970  0.020  1.090
 EHB  C10  H10A  single    0.970  0.020  1.090
 EHB  C10  H10B  single    0.970  0.020  1.090
 EHB  C11  H11   single    0.970  0.020  1.090
 EHB  C11  H11A  single    0.970  0.020  1.090
 EHB  C12  H12   single    0.970  0.020  1.090
 EHB  C12  H12A  single    0.970  0.020  1.090
 EHB  C12  H12B  single    0.970  0.020  1.090
 EHB  O13  HO13  single    0.850  0.020  0.980

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
 EHB  C11   N    C7    122.07  3.000
 EHB  C11   N    C3    122.84  3.000
 EHB  C7    N    C3    114.99  3.000
 EHB  C7    S    C4     90.40  3.000
 EHB  O13   C1   C6    122.14  3.000
 EHB  O13   C1   C2    117.00  3.000
 EHB  C6    C1   C2    120.86  3.000
 EHB  H2    C2   C3    122.10  3.000
 EHB  H2    C2   C1    119.70  3.000
 EHB  C3    C2   C1    118.20  3.000
 EHB  C4    C3   C2    121.08  3.000
 EHB  C4    C3   N     112.03  3.000
 EHB  C2    C3   N     126.89  3.000
 EHB  C5    C4   C3    120.43  3.000
 EHB  C5    C4   S     128.24  3.000
 EHB  C3    C4   S     111.33  3.000
 EHB  H5    C5   C6    119.98  3.000
 EHB  H5    C5   C4    120.81  3.000
 EHB  C6    C5   C4    119.21  3.000
 EHB  H6    C6   C5    119.61  3.000
 EHB  H6    C6   C1    120.17  3.000
 EHB  C5    C6   C1    120.22  3.000
 EHB  C8    C7   S     123.13  3.000
 EHB  C8    C7   N     125.66  3.000
 EHB  S     C7   N     111.22  3.000
 EHB  H8    C8   C9    119.52  3.000
 EHB  H8    C8   C7    120.21  3.000
 EHB  C9    C8   C7    120.26  3.000
 EHB  C10   C9   C8    117.46  3.000
 EHB  C10   C9   O     120.50  3.000
 EHB  C8    C9   O     122.02  3.000
 EHB  H10B  C10  H10A  107.41  3.000
 EHB  H10B  C10  H10   107.55  3.000
 EHB  H10A  C10  H10   109.27  3.000
 EHB  H10B  C10  C9    109.21  3.000
 EHB  H10A  C10  C9    112.37  3.000
 EHB  H10   C10  C9    110.86  3.000
 EHB  H11A  C11  H11   105.79  3.000
 EHB  H11A  C11  C12   110.80  3.000
 EHB  H11   C11  C12   111.15  3.000
 EHB  H11A  C11  N     107.91  3.000
 EHB  H11   C11  N     108.29  3.000
 EHB  C12   C11  N     112.60  3.000
 EHB  H12B  C12  H12A  108.35  3.000
 EHB  H12B  C12  H12   107.96  3.000
 EHB  H12A  C12  H12   107.96  3.000
 EHB  H12B  C12  C11   111.46  3.000
 EHB  H12A  C12  C11   111.40  3.000
 EHB  H12   C12  C11   109.58  3.000
 EHB  HO13  O13  C1    110.46  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
 EHB  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 EHB  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 EHB  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 EHB  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 EHB  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 EHB  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 EHB  CONST_07  O13  C1   C2   C3   180.00   0.0  0
 EHB  CONST_08  O13  C1   C6   C5   180.00   0.0  0
 EHB  CONST_09  H2   C2   C3   N      0.00   0.0  0
 EHB  CONST_10  H5   C5   C4   S      0.00   0.0  0
 EHB  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 EHB  Var_01    C9   C8   C7   N   -179.88  30.0  2
 EHB  Var_02    C12  C11  N    C3    92.83  30.0  3
 EHB  Var_03    C7   C8   C9   O      1.22  30.0  2
 EHB  Var_04    H12  C12  C11  N    178.89  30.0  3
 EHB  Var_05    H10  C10  C9   O     33.28  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
 EHB  plan-1  N    0.020
 EHB  plan-1  S    0.020
 EHB  plan-1  C1   0.020
 EHB  plan-1  C2   0.020
 EHB  plan-1  C3   0.020
 EHB  plan-1  C4   0.020
 EHB  plan-1  C5   0.020
 EHB  plan-1  C6   0.020
 EHB  plan-1  C7   0.020
 EHB  plan-1  C8   0.020
 EHB  plan-1  C11  0.020
 EHB  plan-1  O13  0.020
 EHB  plan-1  H2   0.020
 EHB  plan-1  H5   0.020
 EHB  plan-1  H6   0.020
 EHB  plan-2  O    0.020
 EHB  plan-2  C8   0.020
 EHB  plan-2  C9   0.020
 EHB  plan-2  C10  0.020

