# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:23:39 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2sc(\C=C\c3cccnc3)nc2cc1C
#
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
 4ED  4ED  5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole  ligand  33  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ED
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
 4ED  C10  C  CR16  0  -0.192  -4.7238   1.1957  -0.0103
 4ED  C17  C  CR16  0  -0.328   3.4396   1.2862   0.0928
 4ED  C02  C  CR6   0   0.079   4.5329  -0.8792  -0.0123
 4ED  C03  C  CR16  0  -0.371   3.3023  -1.5094  -0.0432
 4ED  C04  C  CR56  0   0.363   2.1264  -0.7579  -0.0071
 4ED  N05  N  N     0  -0.426   0.8535  -1.2633  -0.0299
 4ED  C06  C  CR5   0   0.078  -0.0321  -0.3221   0.0142
 4ED  C07  C  C1    0  -0.308  -1.4524  -0.5916   0.0024
 4ED  C08  C  C1    0  -0.281  -2.4082   0.3469   0.0355
 4ED  C09  C  CR6   0   0.056  -3.8460   0.1121   0.0261
 4ED  C11  C  CR16  0  -0.312  -6.0891   0.9684  -0.0223
 4ED  C12  C  CR16  0  -0.068  -6.5406  -0.3413   0.0048
 4ED  N13  N  N     0  -0.394  -5.7216  -1.3893   0.0441
 4ED  C14  C  CR16  0  -0.107  -4.4190  -1.1646   0.0549
 4ED  S15  S  S2    0   0.216   0.6171   1.3076   0.0896
 4ED  C16  C  CR56  0  -0.245   2.2117   0.6385   0.0589
 4ED  C18  C  CR6   0   0.058   4.6031   0.5327   0.0603
 4ED  C19  C  CH3   0  -0.734   5.9363   1.2183   0.1077
 4ED  H1   H  HCR6  0   0.276  -4.3378   2.2077  -0.0314
 4ED  H2   H  HCR6  0   0.266   3.4955   2.3662   0.1442
 4ED  H3   H  HCH3  0   0.246   6.4261  -1.5093   0.8099
 4ED  H4   H  HCH3  0   0.254   5.5709  -2.7582  -0.0895
 4ED  H5   H  HCH3  0   0.246   6.3908  -1.4542  -0.9414
 4ED  H6   H  HCR6  0   0.257   3.2400  -2.5897  -0.0949
 4ED  H7   H  H     0   0.281  -1.6950  -1.6469  -0.0389
 4ED  H8   H  H     0   0.269  -2.1224   1.3950   0.0700
 4ED  H9   H  HCR6  0   0.277  -6.7925   1.7886  -0.0524
 4ED  H10  H  HCR6  0   0.271  -7.6031  -0.5557  -0.0040
 4ED  H11  H  HCR6  0   0.264  -3.7886  -2.0471   0.0922
 4ED  H12  H  HCH3  0   0.247   6.5457   0.9777  -0.7655
 4ED  H13  H  HCH3  0   0.253   5.8217   2.3005   0.1445
 4ED  H14  H  HCH3  0   0.247   6.5099   0.9152   0.9860
 4ED  C01  C  CH3   0  -0.738   5.7922  -1.6924  -0.0597

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
 4ED  C01  C02  single    1.500  0.020  1.500
 4ED  C19  C18  single    1.500  0.020  1.500
 4ED  C02  C18  aromatic  1.416  0.020  1.416
 4ED  C02  C03  aromatic  1.383  0.020  1.383
 4ED  C18  C17  aromatic  1.387  0.020  1.387
 4ED  C03  C04  aromatic  1.396  0.020  1.396
 4ED  C17  C16  aromatic  1.389  0.020  1.389
 4ED  C04  C16  aromatic  1.400  0.020  1.400
 4ED  C04  N05  aromatic  1.370  0.020  1.370
 4ED  C16  S15  aromatic  1.730  0.020  1.730
 4ED  N05  C06  aromatic  1.293  0.020  1.293
 4ED  S15  C06  aromatic  1.756  0.020  1.756
 4ED  C06  C07  single    1.446  0.020  1.446
 4ED  C07  C08  double    1.340  0.020  1.340
 4ED  C08  C09  single    1.457  0.020  1.457
 4ED  C14  C09  aromatic  1.400  0.020  1.400
 4ED  C14  N13  aromatic  1.322  0.020  1.322
 4ED  C09  C10  aromatic  1.395  0.020  1.395
 4ED  N13  C12  aromatic  1.331  0.020  1.331
 4ED  C10  C11  aromatic  1.384  0.020  1.384
 4ED  C12  C11  aromatic  1.386  0.020  1.386
 4ED  C10  H1   single    0.930  0.020  1.080
 4ED  C17  H2   single    0.930  0.020  1.080
 4ED  C01  H3   single    0.970  0.020  1.090
 4ED  C01  H4   single    0.970  0.020  1.090
 4ED  C01  H5   single    0.970  0.020  1.090
 4ED  C03  H6   single    0.930  0.020  1.080
 4ED  C07  H7   single    0.930  0.020  1.080
 4ED  C08  H8   single    0.930  0.020  1.080
 4ED  C11  H9   single    0.930  0.020  1.080
 4ED  C12  H10  single    0.930  0.020  1.080
 4ED  C14  H11  single    0.930  0.020  1.080
 4ED  C19  H12  single    0.970  0.020  1.090
 4ED  C19  H13  single    0.970  0.020  1.090
 4ED  C19  H14  single    0.970  0.020  1.090

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
 4ED  H1   C10  C11  120.31  3.000
 4ED  H1   C10  C09  120.13  3.000
 4ED  C11  C10  C09  119.56  3.000
 4ED  H2   C17  C18  119.99  3.000
 4ED  H2   C17  C16  120.80  3.000
 4ED  C18  C17  C16  119.21  3.000
 4ED  C18  C02  C03  119.99  3.000
 4ED  C03  C02  C01  119.96  3.000
 4ED  C18  C02  C01  120.05  3.000
 4ED  H6   C03  C04  119.32  3.000
 4ED  H6   C03  C02  120.44  3.000
 4ED  C04  C03  C02  120.24  3.000
 4ED  C16  C04  N05  115.17  3.000
 4ED  N05  C04  C03  125.71  3.000
 4ED  C16  C04  C03  119.12  3.000
 4ED  C06  N05  C04  111.55  3.000
 4ED  S15  C06  C07  122.45  3.000
 4ED  C07  C06  N05  122.47  3.000
 4ED  S15  C06  N05  115.08  3.000
 4ED  H7   C07  C08  121.56  3.000
 4ED  H7   C07  C06  113.69  3.000
 4ED  C08  C07  C06  124.75  3.000
 4ED  H8   C08  C09  114.53  3.000
 4ED  H8   C08  C07  119.25  3.000
 4ED  C09  C08  C07  126.22  3.000
 4ED  C14  C09  C08  123.43  3.000
 4ED  C14  C09  C10  116.84  3.000
 4ED  C08  C09  C10  119.73  3.000
 4ED  H9   C11  C12  120.38  3.000
 4ED  H9   C11  C10  121.17  3.000
 4ED  C12  C11  C10  118.45  3.000
 4ED  H10  C12  N13  116.60  3.000
 4ED  H10  C12  C11  120.41  3.000
 4ED  N13  C12  C11  122.99  3.000
 4ED  C14  N13  C12  118.22  3.000
 4ED  H11  C14  N13  115.75  3.000
 4ED  H11  C14  C09  120.31  3.000
 4ED  N13  C14  C09  123.94  3.000
 4ED  C16  S15  C06   88.91  3.000
 4ED  S15  C16  C04  109.30  3.000
 4ED  S15  C16  C17  129.37  3.000
 4ED  C04  C16  C17  121.33  3.000
 4ED  C19  C18  C02  120.11  3.000
 4ED  C02  C18  C17  120.10  3.000
 4ED  C19  C18  C17  119.78  3.000
 4ED  H14  C19  H13  107.70  3.000
 4ED  H14  C19  H12  106.79  3.000
 4ED  H13  C19  H12  107.75  3.000
 4ED  H14  C19  C18  111.43  3.000
 4ED  H13  C19  C18  111.22  3.000
 4ED  H12  C19  C18  111.73  3.000
 4ED  H5   C01  H4   107.63  3.000
 4ED  H5   C01  H3   106.75  3.000
 4ED  H4   C01  H3   107.70  3.000
 4ED  H5   C01  C02  111.57  3.000
 4ED  H4   C01  C02  111.16  3.000
 4ED  H3   C01  C02  111.80  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
 4ED  CONST_01  N13  C14  C09  C10     0.00   0.0  0
 4ED  CONST_02  N13  C12  C11  C10     0.00   0.0  0
 4ED  CONST_03  C03  C02  C18  C17     0.00   0.0  0
 4ED  CONST_04  C03  C04  C16  C17     0.00   0.0  0
 4ED  CONST_05  N05  C04  C16  C17   180.00   0.0  0
 4ED  CONST_06  C06  S15  C16  C17   180.00   0.0  0
 4ED  CONST_07  C16  C17  C18  C02     0.00   0.0  0
 4ED  CONST_08  C16  C04  C03  C02     0.00   0.0  0
 4ED  CONST_09  N05  C04  C03  C02   180.00   0.0  0
 4ED  CONST_10  S15  C16  C04  C03   180.00   0.0  0
 4ED  CONST_11  C06  N05  C04  C03   180.00   0.0  0
 4ED  CONST_12  C18  C02  C03  C04     0.00   0.0  0
 4ED  CONST_13  C18  C17  C16  C04     0.00   0.0  0
 4ED  CONST_14  C06  S15  C16  C04     0.00   0.0  0
 4ED  CONST_15  S15  C06  N05  C04     0.00   0.0  0
 4ED  CONST_16  S15  C16  C04  N05     0.00   0.0  0
 4ED  CONST_17  C16  S15  C06  N05     0.00   0.0  0
 4ED  CONST_18  C16  C04  N05  C06     0.00   0.0  0
 4ED  CONST_19  C12  N13  C14  C09     0.00   0.0  0
 4ED  CONST_20  C12  C11  C10  C09     0.00   0.0  0
 4ED  CONST_21  C14  C09  C10  C11     0.00   0.0  0
 4ED  CONST_22  C14  N13  C12  C11     0.00   0.0  0
 4ED  CONST_23  C18  C17  C16  S15   180.00   0.0  0
 4ED  CONST_24  C01  C02  C18  C17   180.00   0.0  0
 4ED  CONST_25  C04  C03  C02  C01   180.00   0.0  0
 4ED  CONST_26  C19  C18  C02  C03   180.00   0.0  0
 4ED  CONST_27  C07  C06  N05  C04   180.00   0.0  0
 4ED  CONST_28  C16  S15  C06  C07   180.00   0.0  0
 4ED  CONST_29  N13  C14  C09  C08   180.00   0.0  0
 4ED  CONST_30  C11  C10  C09  C08   180.00   0.0  0
 4ED  CONST_31  C19  C18  C17  C16   180.00   0.0  0
 4ED  CONST_32  H11  C14  C09  C10   180.00   0.0  0
 4ED  CONST_33  H10  C12  C11  C10   180.00   0.0  0
 4ED  CONST_34  H2   C17  C18  C02   180.00   0.0  0
 4ED  CONST_35  H6   C03  C04  N05     0.00   0.0  0
 4ED  CONST_36  H9   C11  C10  C09   180.00   0.0  0
 4ED  CONST_37  H1   C10  C11  C12   180.00   0.0  0
 4ED  Var_01    C09  C08  C07  C06  -179.94   0.0  2
 4ED  Var_02    C07  C08  C09  C10  -176.46  30.0  3
 4ED  Var_03    C08  C07  C06  N05  -179.44  30.0  2
 4ED  Var_04    H12  C19  C18  C17  -121.66  30.0  2
 4ED  Var_05    H3   C01  C02  C03  -121.94  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
 4ED  plan-1  C10  0.020
 4ED  plan-1  C08  0.020
 4ED  plan-1  C09  0.020
 4ED  plan-1  C11  0.020
 4ED  plan-1  C12  0.020
 4ED  plan-1  N13  0.020
 4ED  plan-1  C14  0.020
 4ED  plan-1  H1   0.020
 4ED  plan-1  H9   0.020
 4ED  plan-1  H10  0.020
 4ED  plan-1  H11  0.020
 4ED  plan-2  C17  0.020
 4ED  plan-2  C02  0.020
 4ED  plan-2  C03  0.020
 4ED  plan-2  C04  0.020
 4ED  plan-2  N05  0.020
 4ED  plan-2  C06  0.020
 4ED  plan-2  C07  0.020
 4ED  plan-2  S15  0.020
 4ED  plan-2  C16  0.020
 4ED  plan-2  C18  0.020
 4ED  plan-2  C19  0.020
 4ED  plan-2  H2   0.020
 4ED  plan-2  H6   0.020
 4ED  plan-2  C01  0.020
 4ED  plan-3  C06  0.020
 4ED  plan-3  C07  0.020
 4ED  plan-3  C08  0.020
 4ED  plan-3  C09  0.020
 4ED  plan-3  H7   0.020
 4ED  plan-3  H8   0.020

