# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:49:49 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2Z)-3-ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazono]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=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
 EBS  EBS  '(2Z)-3-ethyl-2-[(2E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazono]-2,3-dihydro-1,3-benzothiazole-6-sulfonic acid'  ligand  50  32  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EBS
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
 EBS  C1    C  CR56  0  -0.274   1.9508   2.5176  -1.0493
 EBS  C2    C  CR56  0   0.576   3.1030   1.7892  -1.3775
 EBS  C3    C  CR16  0  -0.262   0.7868   1.8880  -0.6721
 EBS  C4    C  CR16  0  -0.317   3.0865   0.3992  -1.3347
 EBS  C5    C  CR6   0  -0.258   0.7899   0.4956  -0.6262
 EBS  C6    C  CR16  0  -0.221   1.9217  -0.2434  -0.9539
 EBS  N7    N  NR5   0  -0.575   4.1587   2.5890  -1.7224
 EBS  C8    C  CR5   0   0.323   3.8737   3.9281  -1.7262
 EBS  S9    S  S2    0   0.215   2.2186   4.2387  -1.2094
 EBS  C10   C  CR56  0  -0.273   6.7782   8.3609  -3.4214
 EBS  C11   C  CR56  0   0.576   5.6745   9.0996  -2.9730
 EBS  C12   C  CR16  0  -0.263   7.8527   8.9716  -4.0274
 EBS  C13   C  CR16  0  -0.318   5.6410  10.4796  -3.1451
 EBS  C14   C  CR6   0  -0.260   7.8069  10.3549  -4.1837
 EBS  C15   C  CR16  0  -0.220   6.7163  11.1029  -3.7524
 EBS  N16   N  NR5   0  -0.575   4.7117   8.3199  -2.3912
 EBS  C17   C  CR5   0   0.323   4.9868   6.9791  -2.4068
 EBS  S18   S  S2    0   0.215   6.5639   6.6511  -3.1202
 EBS  N19   N  N     0  -0.349   4.1921   6.0897  -1.9599
 EBS  N20   N  N     0  -0.350   4.7099   4.8269  -2.0655
 EBS  C22   C  CH3   0  -0.661   2.3697   8.8558  -2.9687
 EBS  S23   S  S     0   1.464   9.1623  11.1806  -4.9368
 EBS  C24   C  CH2   0  -0.336   5.4527   2.0935  -2.1696
 EBS  C25   C  CH3   0  -0.662   5.4868   1.8356  -3.6653
 EBS  S26   S  S     0   1.464  -0.6687  -0.3472  -0.1292
 EBS  O39   O  OS    0  -0.711  10.0262  11.7046  -3.6968
 EBS  O45   O  OS    0  -0.635  -1.8122   0.5162  -0.3417
 EBS  O46   O  OS    0  -0.639  -0.6561  -1.6891  -0.6661
 EBS  O47   O  OS    0  -0.711  -0.4645  -0.5683   1.4420
 EBS  O48   O  OS    0  -0.634   9.9432  10.2217  -5.6910
 EBS  O49   O  OS    0  -0.639   8.6967  12.3971  -5.5635
 EBS  H3    H  HCR6  0   0.302  -0.0968   2.4628  -0.4288
 EBS  H4    H  HCR6  0   0.293   3.9568  -0.1848  -1.5991
 EBS  H6    H  HCR6  0   0.294   1.9059  -1.3240  -0.9249
 EBS  H12   H  HCR6  0   0.302   8.6950   8.3887  -4.3754
 EBS  H13   H  HCR6  0   0.293   4.7944  11.0697  -2.8233
 EBS  H15   H  HCR6  0   0.294   6.6889  12.1747  -3.8920
 EBS  H211  H  HCH2  0   0.278   3.1377   8.1859  -1.0634
 EBS  H212  H  HCH2  0   0.270   3.6128   9.8155  -1.4775
 EBS  H221  H  HCH3  0   0.235   2.6651   9.4881  -3.8062
 EBS  H222  H  HCH3  0   0.240   2.1648   7.8547  -3.3463
 EBS  H223  H  HCH3  0   0.245   1.4449   9.2573  -2.5558
 EBS  H241  H  HCH2  0   0.278   6.1988   2.8342  -1.8891
 EBS  H242  H  HCH2  0   0.272   5.6802   1.1887  -1.6074
 EBS  H251  H  HCH3  0   0.234   4.7622   1.0759  -3.9584
 EBS  H252  H  HCH3  0   0.240   5.2745   2.7473  -4.2223
 EBS  H253  H  HCH3  0   0.246   6.4769   1.4852  -3.9545
 EBS  H39   H  H     0   0.503  10.5375  10.9951  -3.2742
 EBS  H47   H  H     0   0.503  -0.6428   0.2355   1.9571
 EBS  C21   C  CH2   0  -0.335   3.4399   8.8232  -1.8922

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
 EBS  C1   C2    aromatic  1.402  0.020  1.402
 EBS  C1   C3    aromatic  1.376  0.020  1.376
 EBS  C1   S9    aromatic  1.749  0.020  1.749
 EBS  C2   C4    aromatic  1.391  0.020  1.391
 EBS  C2   N7    aromatic  1.369  0.020  1.369
 EBS  C3   C5    aromatic  1.393  0.020  1.393
 EBS  C3   H3    single    0.930  0.020  1.080
 EBS  C4   C6    aromatic  1.384  0.020  1.384
 EBS  C4   H4    single    0.930  0.020  1.080
 EBS  C5   C6    aromatic  1.391  0.020  1.391
 EBS  C5   S26   single    1.756  0.020  1.756
 EBS  C6   H6    single    0.930  0.020  1.080
 EBS  N7   C8    aromatic  1.369  0.020  1.369
 EBS  N7   C24   single    1.456  0.020  1.456
 EBS  C8   S9    aromatic  1.761  0.020  1.761
 EBS  C8   N20   double    1.274  0.020  1.274
 EBS  C10  C11   aromatic  1.402  0.020  1.402
 EBS  C10  C12   aromatic  1.377  0.020  1.377
 EBS  C10  S18   aromatic  1.749  0.020  1.749
 EBS  C11  C13   aromatic  1.391  0.020  1.391
 EBS  C11  N16   aromatic  1.369  0.020  1.369
 EBS  C12  C14   aromatic  1.393  0.020  1.393
 EBS  C12  H12   single    0.930  0.020  1.080
 EBS  C13  C15   aromatic  1.383  0.020  1.383
 EBS  C13  H13   single    0.930  0.020  1.080
 EBS  C14  C15   aromatic  1.391  0.020  1.391
 EBS  C14  S23   single    1.757  0.020  1.757
 EBS  C15  H15   single    0.930  0.020  1.080
 EBS  N16  C17   aromatic  1.369  0.020  1.369
 EBS  N16  C21   single    1.456  0.020  1.456
 EBS  C17  S18   aromatic  1.762  0.020  1.762
 EBS  C17  N19   double    1.274  0.020  1.274
 EBS  N19  N20   single    1.369  0.020  1.369
 EBS  C21  C22   single    1.518  0.020  1.518
 EBS  C21  H211  single    0.970  0.020  1.090
 EBS  C21  H212  single    0.970  0.020  1.090
 EBS  C22  H221  single    0.970  0.020  1.090
 EBS  C22  H222  single    0.970  0.020  1.090
 EBS  C22  H223  single    0.970  0.020  1.090
 EBS  S23  O39   single    1.600  0.020  1.600
 EBS  S23  O48   double    1.448  0.020  1.448
 EBS  S23  O49   double    1.445  0.020  1.445
 EBS  C24  C25   single    1.518  0.020  1.518
 EBS  C24  H241  single    0.970  0.020  1.090
 EBS  C24  H242  single    0.970  0.020  1.090
 EBS  C25  H251  single    0.970  0.020  1.090
 EBS  C25  H252  single    0.970  0.020  1.090
 EBS  C25  H253  single    0.970  0.020  1.090
 EBS  S26  O45   double    1.449  0.020  1.449
 EBS  S26  O46   double    1.445  0.020  1.445
 EBS  S26  O47   single    1.600  0.020  1.600
 EBS  O39  H39   single    0.850  0.020  0.980
 EBS  O47  H47   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
 EBS  S9    C1   C3    127.21  3.000
 EBS  S9    C1   C2    111.34  3.000
 EBS  C3    C1   C2    121.44  3.000
 EBS  N7    C2   C4    126.94  3.000
 EBS  N7    C2   C1    112.91  3.000
 EBS  C4    C2   C1    120.15  3.000
 EBS  H3    C3   C5    121.69  3.000
 EBS  H3    C3   C1    120.63  3.000
 EBS  C5    C3   C1    117.67  3.000
 EBS  H4    C4   C6    119.62  3.000
 EBS  H4    C4   C2    121.53  3.000
 EBS  C6    C4   C2    118.85  3.000
 EBS  S26   C5   C6    119.17  3.000
 EBS  S26   C5   C3    119.15  3.000
 EBS  C6    C5   C3    121.67  3.000
 EBS  H6    C6   C5    120.85  3.000
 EBS  H6    C6   C4    118.94  3.000
 EBS  C5    C6   C4    120.20  3.000
 EBS  C24   N7   C8    121.14  3.000
 EBS  C24   N7   C2    124.34  3.000
 EBS  C8    N7   C2    114.31  3.000
 EBS  N20   C8   S9    124.79  3.000
 EBS  N20   C8   N7    123.66  3.000
 EBS  S9    C8   N7    111.55  3.000
 EBS  C8    S9   C1     89.84  3.000
 EBS  S18   C10  C12   127.23  3.000
 EBS  S18   C10  C11   111.32  3.000
 EBS  C12   C10  C11   121.44  3.000
 EBS  N16   C11  C13   126.92  3.000
 EBS  N16   C11  C10   112.93  3.000
 EBS  C13   C11  C10   120.15  3.000
 EBS  H12   C12  C14   121.64  3.000
 EBS  H12   C12  C10   120.69  3.000
 EBS  C14   C12  C10   117.67  3.000
 EBS  H13   C13  C15   119.57  3.000
 EBS  H13   C13  C11   121.57  3.000
 EBS  C15   C13  C11   118.86  3.000
 EBS  S23   C14  C15   119.02  3.000
 EBS  S23   C14  C12   119.31  3.000
 EBS  C15   C14  C12   121.67  3.000
 EBS  H15   C15  C14   120.85  3.000
 EBS  H15   C15  C13   118.93  3.000
 EBS  C14   C15  C13   120.21  3.000
 EBS  C21   N16  C17   121.21  3.000
 EBS  C21   N16  C11   124.28  3.000
 EBS  C17   N16  C11   114.31  3.000
 EBS  N19   C17  S18   124.80  3.000
 EBS  N19   C17  N16   123.68  3.000
 EBS  S18   C17  N16   111.52  3.000
 EBS  C17   S18  C10    89.85  3.000
 EBS  N20   N19  C17   112.40  3.000
 EBS  N19   N20  C8    112.46  3.000
 EBS  H223  C22  H222  108.08  3.000
 EBS  H223  C22  H221  107.91  3.000
 EBS  H222  C22  H221  108.53  3.000
 EBS  H223  C22  C21   109.73  3.000
 EBS  H222  C22  C21   111.01  3.000
 EBS  H221  C22  C21   111.48  3.000
 EBS  O49   S23  O48   120.33  3.000
 EBS  O49   S23  O39   103.55  3.000
 EBS  O48   S23  O39   109.23  3.000
 EBS  O49   S23  C14   109.45  3.000
 EBS  O48   S23  C14   109.15  3.000
 EBS  O39   S23  C14   103.79  3.000
 EBS  H242  C24  H241  106.82  3.000
 EBS  H242  C24  C25   111.26  3.000
 EBS  H241  C24  C25   110.74  3.000
 EBS  H242  C24  N7    108.05  3.000
 EBS  H241  C24  N7    107.37  3.000
 EBS  C25   C24  N7    112.35  3.000
 EBS  H253  C25  H252  108.09  3.000
 EBS  H253  C25  H251  107.97  3.000
 EBS  H252  C25  H251  108.44  3.000
 EBS  H253  C25  C24   109.67  3.000
 EBS  H252  C25  C24   110.93  3.000
 EBS  H251  C25  C24   111.62  3.000
 EBS  O47   S26  O46   103.62  3.000
 EBS  O47   S26  O45   109.10  3.000
 EBS  O46   S26  O45   120.38  3.000
 EBS  O47   S26  C5    103.79  3.000
 EBS  O46   S26  C5    109.46  3.000
 EBS  O45   S26  C5    109.15  3.000
 EBS  H39   O39  S23   112.47  3.000
 EBS  H47   O47  S26   112.53  3.000
 EBS  H212  C21  H211  106.72  3.000
 EBS  H212  C21  C22   111.24  3.000
 EBS  H211  C21  C22   110.90  3.000
 EBS  H212  C21  N16   107.87  3.000
 EBS  H211  C21  N16   107.52  3.000
 EBS  C22   C21  N16   112.34  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
 EBS  CONST_01  C6    C4   C2   C1     0.00   0.0  0
 EBS  CONST_02  C8    N7   C2   C1     0.00   0.0  0
 EBS  CONST_03  C6    C5   C3   C1     0.00   0.0  0
 EBS  CONST_04  N7    C8   S9   C1     0.00   0.0  0
 EBS  CONST_05  C5    C3   C1   C2     0.00   0.0  0
 EBS  CONST_06  C8    S9   C1   C2     0.00   0.0  0
 EBS  CONST_07  C5    C6   C4   C2     0.00   0.0  0
 EBS  CONST_08  S9    C8   N7   C2     0.00   0.0  0
 EBS  CONST_09  C4    C2   C1   C3     0.00   0.0  0
 EBS  CONST_10  N7    C2   C1   C3   180.00   0.0  0
 EBS  CONST_11  C8    S9   C1   C3   180.00   0.0  0
 EBS  CONST_12  C4    C6   C5   C3     0.00   0.0  0
 EBS  CONST_13  S9    C1   C2   C4   180.00   0.0  0
 EBS  CONST_14  C8    N7   C2   C4   180.00   0.0  0
 EBS  CONST_15  S9    C1   C3   C5   180.00   0.0  0
 EBS  CONST_16  N7    C2   C4   C6   180.00   0.0  0
 EBS  CONST_17  S9    C1   C2   N7     0.00   0.0  0
 EBS  CONST_18  C15   C13  C11  C10    0.00   0.0  0
 EBS  CONST_19  C17   N16  C11  C10    0.00   0.0  0
 EBS  CONST_20  C15   C14  C12  C10    0.00   0.0  0
 EBS  CONST_21  N16   C17  S18  C10    0.00   0.0  0
 EBS  CONST_22  C14   C12  C10  C11    0.00   0.0  0
 EBS  CONST_23  C17   S18  C10  C11    0.00   0.0  0
 EBS  CONST_24  C14   C15  C13  C11    0.00   0.0  0
 EBS  CONST_25  S18   C17  N16  C11    0.00   0.0  0
 EBS  CONST_26  C13   C11  C10  C12    0.00   0.0  0
 EBS  CONST_27  N16   C11  C10  C12  180.00   0.0  0
 EBS  CONST_28  C17   S18  C10  C12  180.00   0.0  0
 EBS  CONST_29  C13   C15  C14  C12    0.00   0.0  0
 EBS  CONST_30  S18   C10  C11  C13  180.00   0.0  0
 EBS  CONST_31  C17   N16  C11  C13  180.00   0.0  0
 EBS  CONST_32  S18   C10  C12  C14  180.00   0.0  0
 EBS  CONST_33  N16   C11  C13  C15  180.00   0.0  0
 EBS  CONST_34  S18   C10  C11  N16    0.00   0.0  0
 EBS  CONST_35  C24   N7   C2   C1   180.00   0.0  0
 EBS  CONST_36  S26   C5   C3   C1   180.00   0.0  0
 EBS  CONST_37  N20   C8   S9   C1   180.00   0.0  0
 EBS  CONST_38  N20   C8   N7   C2   180.00   0.0  0
 EBS  CONST_39  C24   N7   C2   C4     0.00   0.0  0
 EBS  CONST_40  S26   C5   C6   C4   180.00   0.0  0
 EBS  CONST_41  C24   N7   C8   S9   180.00   0.0  0
 EBS  CONST_42  C21   N16  C11  C10  180.00   0.0  0
 EBS  CONST_43  S23   C14  C12  C10  180.00   0.0  0
 EBS  CONST_44  N19   C17  S18  C10  180.00   0.0  0
 EBS  CONST_45  N19   C17  N16  C11  180.00   0.0  0
 EBS  CONST_46  C21   N16  C11  C13    0.00   0.0  0
 EBS  CONST_47  S23   C14  C15  C13  180.00   0.0  0
 EBS  CONST_48  C21   N16  C17  S18  180.00   0.0  0
 EBS  CONST_49  H4    C4   C2   C1   180.00   0.0  0
 EBS  CONST_50  H3    C3   C1   C2   180.00   0.0  0
 EBS  CONST_51  H6    C6   C4   C2   180.00   0.0  0
 EBS  CONST_52  H13   C13  C11  C10  180.00   0.0  0
 EBS  CONST_53  H12   C12  C10  C11  180.00   0.0  0
 EBS  CONST_54  H15   C15  C13  C11  180.00   0.0  0
 EBS  Var_01    C25   C24  N7   C2    86.38  30.0  2
 EBS  Var_02    O45   S26  C5   C3    22.53  30.0  2
 EBS  Var_03    C22   C21  N16  C11   87.61  30.0  2
 EBS  Var_04    O39   S23  C14  C12  -97.05  30.0  2
 EBS  Var_05    H251  C25  C24  N7   -61.44  30.0  3
 EBS  Var_06    H221  C22  C21  N16  -59.36  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
 EBS  plan-1  C1   0.020
 EBS  plan-1  C2   0.020
 EBS  plan-1  C3   0.020
 EBS  plan-1  C4   0.020
 EBS  plan-1  C5   0.020
 EBS  plan-1  C6   0.020
 EBS  plan-1  N7   0.020
 EBS  plan-1  C8   0.020
 EBS  plan-1  S9   0.020
 EBS  plan-1  N20  0.020
 EBS  plan-1  C24  0.020
 EBS  plan-1  S26  0.020
 EBS  plan-1  H3   0.020
 EBS  plan-1  H4   0.020
 EBS  plan-1  H6   0.020
 EBS  plan-2  C10  0.020
 EBS  plan-2  C11  0.020
 EBS  plan-2  C12  0.020
 EBS  plan-2  C13  0.020
 EBS  plan-2  C14  0.020
 EBS  plan-2  C15  0.020
 EBS  plan-2  N16  0.020
 EBS  plan-2  C17  0.020
 EBS  plan-2  S18  0.020
 EBS  plan-2  N19  0.020
 EBS  plan-2  S23  0.020
 EBS  plan-2  H12  0.020
 EBS  plan-2  H13  0.020
 EBS  plan-2  H15  0.020
 EBS  plan-2  C21  0.020

