# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 12:47:47 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1/C(Sc2ccc(OC)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
 EAE  EAE  (1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one  ligand  32  17  .  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_EAE
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
 EAE  C1   C  CH3   0  -0.659   0.6562  -3.1312   0.9010
 EAE  C2   C  CH2   0  -0.348   0.4941  -2.4072  -0.4243
 EAE  C11  C  CH3   0  -0.438  -5.5472   0.1650   0.0071
 EAE  C12  C  CR16  0  -0.443  -2.0746  -0.8575  -0.1915
 EAE  C13  C  CR56  0   0.579  -0.8087  -0.2987  -0.1496
 EAE  C14  C  C1    0  -0.541   2.8023  -0.6093  -0.1887
 EAE  C15  C  C     0   0.359   3.8738   0.3232  -0.0692
 EAE  C16  C  CH3   0  -0.763   5.2833  -0.2118  -0.1058
 EAE  N3   N  NR5   0  -0.573   0.3999  -0.9628  -0.2660
 EAE  C4   C  CR5   0   0.241   1.5001  -0.1751  -0.1523
 EAE  S5   S  S2    0   0.245   1.0604   1.5019   0.0545
 EAE  C6   C  CR56  0  -0.310  -0.6358   1.0739   0.0196
 EAE  C7   C  CR16  0  -0.272  -1.7314   1.9055   0.1375
 EAE  C8   C  CR16  0  -0.399  -3.0100   1.3641   0.0905
 EAE  C9   C  CR6   0   0.404  -3.1802  -0.0131  -0.0732
 EAE  O10  O  O2    0  -0.472  -4.3788  -0.6208  -0.1271
 EAE  O17  O  O     0  -0.488   3.6761   1.5362   0.0608
 EAE  H1   H  HCH3  0   0.246   0.7362  -4.2031   0.7234
 EAE  H2   H  HCH3  0   0.239   1.5567  -2.8088   1.4230
 EAE  H3   H  HCH3  0   0.239  -0.1992  -2.9613   1.5548
 EAE  H4   H  HCH2  0   0.278   1.3248  -2.6239  -1.0943
 EAE  H5   H  HCH2  0   0.281  -0.4011  -2.7449  -0.9432
 EAE  H6   H  HCH3  0   0.261  -6.3878  -0.5220  -0.0475
 EAE  H7   H  HCH3  0   0.230  -5.5801   0.6863   0.9667
 EAE  H8   H  HCH3  0   0.230  -5.6413   0.8986  -0.7975
 EAE  H9   H  HCR6  0   0.282  -2.2290  -1.9222  -0.3065
 EAE  H10  H  H     0   0.270   3.0204  -1.6615  -0.2933
 EAE  H12  H  HCH3  0   0.258   5.8122   0.2002  -0.9673
 EAE  H13  H  HCH3  0   0.257   5.8262   0.1069   0.7854
 EAE  H14  H  HCH3  0   0.243   5.3241  -1.2978  -0.1666
 EAE  H15  H  HCR6  0   0.277  -1.6054   2.9727   0.2647
 EAE  H16  H  HCR6  0   0.285  -3.8566   2.0290   0.1840

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
 EAE  C2   C1   single    1.519  0.020  1.519
 EAE  C2   N3   single    1.456  0.020  1.456
 EAE  C16  C15  single    1.508  0.020  1.508
 EAE  C14  C15  single    1.426  0.020  1.426
 EAE  C14  C4   double    1.373  0.020  1.373
 EAE  C15  O17  double    1.236  0.020  1.236
 EAE  N3   C4   single    1.358  0.020  1.358
 EAE  N3   C13  single    1.384  0.020  1.384
 EAE  C4   S5   single    1.746  0.020  1.746
 EAE  C13  C12  aromatic  1.384  0.020  1.384
 EAE  C13  C6   aromatic  1.394  0.020  1.394
 EAE  C12  C9   aromatic  1.396  0.020  1.396
 EAE  C11  O10  single    1.414  0.020  1.414
 EAE  S5   C6   single    1.750  0.020  1.750
 EAE  C6   C7   aromatic  1.380  0.020  1.380
 EAE  C9   O10  single    1.345  0.020  1.345
 EAE  C9   C8   aromatic  1.397  0.020  1.397
 EAE  C7   C8   aromatic  1.389  0.020  1.389
 EAE  C1   H1   single    0.970  0.020  1.090
 EAE  C1   H2   single    0.970  0.020  1.090
 EAE  C1   H3   single    0.970  0.020  1.090
 EAE  C2   H4   single    0.970  0.020  1.090
 EAE  C2   H5   single    0.970  0.020  1.090
 EAE  C11  H6   single    0.970  0.020  1.090
 EAE  C11  H7   single    0.970  0.020  1.090
 EAE  C11  H8   single    0.970  0.020  1.090
 EAE  C12  H9   single    0.930  0.020  1.080
 EAE  C14  H10  single    0.930  0.020  1.080
 EAE  C16  H12  single    0.970  0.020  1.090
 EAE  C16  H13  single    0.970  0.020  1.090
 EAE  C16  H14  single    0.970  0.020  1.090
 EAE  C7   H15  single    0.930  0.020  1.080
 EAE  C8   H16  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
 EAE  H3   C1   H2   108.37  3.000
 EAE  H3   C1   H1   107.99  3.000
 EAE  H2   C1   H1   107.96  3.000
 EAE  H3   C1   C2   111.43  3.000
 EAE  H2   C1   C2   111.42  3.000
 EAE  H1   C1   C2   109.55  3.000
 EAE  H5   C2   H4   105.80  3.000
 EAE  H5   C2   N3   107.84  3.000
 EAE  H4   C2   N3   108.27  3.000
 EAE  H5   C2   C1   110.85  3.000
 EAE  H4   C2   C1   111.14  3.000
 EAE  N3   C2   C1   112.64  3.000
 EAE  H8   C11  H7   108.89  3.000
 EAE  H8   C11  H6   108.71  3.000
 EAE  H7   C11  H6   108.80  3.000
 EAE  H8   C11  O10  111.98  3.000
 EAE  H7   C11  O10  111.92  3.000
 EAE  H6   C11  O10  106.43  3.000
 EAE  H9   C12  C9   119.41  3.000
 EAE  H9   C12  C13  122.07  3.000
 EAE  C9   C12  C13  118.52  3.000
 EAE  C6   C13  N3   111.99  3.000
 EAE  C6   C13  C12  120.97  3.000
 EAE  N3   C13  C12  127.04  3.000
 EAE  H10  C14  C4   120.15  3.000
 EAE  H10  C14  C15  119.59  3.000
 EAE  C4   C14  C15  120.25  3.000
 EAE  O17  C15  C16  120.02  3.000
 EAE  O17  C15  C14  122.04  3.000
 EAE  C16  C15  C14  117.94  3.000
 EAE  H14  C16  H13  108.57  3.000
 EAE  H14  C16  H12  108.32  3.000
 EAE  H13  C16  H12  107.05  3.000
 EAE  H14  C16  C15  112.97  3.000
 EAE  H13  C16  C15  109.98  3.000
 EAE  H12  C16  C15  109.77  3.000
 EAE  C4   N3   C13  114.97  3.000
 EAE  C13  N3   C2   122.79  3.000
 EAE  C4   N3   C2   122.15  3.000
 EAE  S5   C4   N3   111.29  3.000
 EAE  S5   C4   C14  123.07  3.000
 EAE  N3   C4   C14  125.64  3.000
 EAE  C6   S5   C4    90.39  3.000
 EAE  C7   C6   S5   128.34  3.000
 EAE  C7   C6   C13  120.34  3.000
 EAE  S5   C6   C13  111.32  3.000
 EAE  H15  C7   C8   119.70  3.000
 EAE  H15  C7   C6   120.78  3.000
 EAE  C8   C7   C6   119.52  3.000
 EAE  H16  C8   C9   121.42  3.000
 EAE  H16  C8   C7   118.58  3.000
 EAE  C9   C8   C7   120.01  3.000
 EAE  O10  C9   C8   123.96  3.000
 EAE  C8   C9   C12  120.63  3.000
 EAE  O10  C9   C12  115.41  3.000
 EAE  C9   O10  C11  118.77  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
 EAE  CONST_01  C7   C6   C13  C12     0.00   0.0  0
 EAE  CONST_02  C7   C8   C9   C12     0.00   0.0  0
 EAE  CONST_03  C8   C9   C12  C13     0.00   0.0  0
 EAE  CONST_04  C8   C7   C6   C13     0.00   0.0  0
 EAE  CONST_05  C9   C12  C13  C6      0.00   0.0  0
 EAE  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 EAE  CONST_07  O10  C9   C12  C13   180.00   0.0  0
 EAE  CONST_08  O10  C9   C8   C7    180.00   0.0  0
 EAE  CONST_09  H16  C8   C9   C12   180.00   0.0  0
 EAE  CONST_10  H15  C7   C6   C13   180.00   0.0  0
 EAE  CONST_11  H9   C12  C13  N3      0.00   0.0  0
 EAE  Var_01    C4   N3   C2   C1     83.54  30.0  3
 EAE  Var_02    C12  C9   O10  C11   178.99  30.0  2
 EAE  Var_03    N3   C4   C14  C15   179.45  30.0  2
 EAE  Var_04    C4   C14  C15  C16   179.56  30.0  2
 EAE  Var_05    H1   C1   C2   N3   -179.16  30.0  3
 EAE  Var_06    H6   C11  O10  C9   -178.99  30.0  3
 EAE  Var_07    H12  C16  C15  C14   117.70  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
 EAE  plan-1  C2   0.020
 EAE  plan-1  C12  0.020
 EAE  plan-1  C13  0.020
 EAE  plan-1  C14  0.020
 EAE  plan-1  N3   0.020
 EAE  plan-1  C4   0.020
 EAE  plan-1  S5   0.020
 EAE  plan-1  C6   0.020
 EAE  plan-1  C7   0.020
 EAE  plan-1  C8   0.020
 EAE  plan-1  C9   0.020
 EAE  plan-1  O10  0.020
 EAE  plan-1  H9   0.020
 EAE  plan-1  H15  0.020
 EAE  plan-1  H16  0.020
 EAE  plan-2  C14  0.020
 EAE  plan-2  C15  0.020
 EAE  plan-2  C16  0.020
 EAE  plan-2  O17  0.020

