# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:25:40 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  48  32  .  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_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  C      0  -0.272   1.9625   2.5018  -1.0462
 EBS  C2    C  C      0   0.549   3.1032   1.7791  -1.4138
 EBS  C3    C  C1     0  -0.284   0.8225   1.8685  -0.6007
 EBS  C4    C  C1     0  -0.319   3.0934   0.3930  -1.3469
 EBS  C5    C  C      0  -0.234   0.8211   0.4778  -0.5250
 EBS  C6    C  C1     0  -0.258   1.9454  -0.2471  -0.8969
 EBS  N7    N  N      0  -0.575   4.1427   2.5875  -1.8164
 EBS  C8    C  C      0   0.316   3.8473   3.9213  -1.8269
 EBS  S9    S  S2     0   0.190   2.2107   4.2242  -1.2463
 EBS  C10   C  CR56   0  -0.271   6.7391   8.4202  -3.4208
 EBS  C11   C  CR56   0   0.550   5.6104   9.1349  -3.0067
 EBS  C12   C  CR16   0  -0.288   7.8381   9.0573  -3.9586
 EBS  C13   C  CR16   0  -0.320   5.5765  10.5155  -3.1514
 EBS  C14   C  CR6    0  -0.236   7.8042  10.4424  -4.0896
 EBS  C15   C  CR16   0  -0.253   6.6820  11.1585  -3.6905
 EBS  N16   N  NR5    0  -0.575   4.6275   8.3277  -2.4799
 EBS  C17   C  CR5    0   0.316   4.9201   6.9934  -2.5061
 EBS  S18   S  S2     0   0.189   6.5283   6.6997  -3.1653
 EBS  N19   N  N      0  -0.356   4.1238   6.0848  -2.0988
 EBS  N20   N  N      0  -0.356   4.6593   4.8280  -2.2079
 EBS  C22   C  CH3    0  -0.661   2.2967   8.8305  -3.1317
 EBS  C24   C  CH2    0  -0.331   5.4156   2.0926  -2.3138
 EBS  C25   C  CH3    0  -0.662   5.3883   1.8208  -3.8078
 EBS  S26   S  S      0   1.413  -0.6233  -0.3470   0.1321
 EBS  O39   O  OS    -1  -0.759  10.0482  11.5867  -3.4830
 EBS  O45   O  OS     0  -0.752  -1.7751   0.3791  -0.4312
 EBS  O46   O  OS     0  -0.747  -0.5308  -1.7441  -0.3249
 EBS  O47   O  OS    -1  -0.758  -0.5087  -0.2031   1.5937
 EBS  O48   O  OS     0  -0.748   9.9131  10.3716  -5.6160
 EBS  O49   O  OS     0  -0.748   8.7416  12.5233  -5.3451
 EBS  H3    H  H      0   0.280  -0.0526   2.4435  -0.3266
 EBS  H4    H  H      0   0.279   3.9545  -0.1912  -1.6423
 EBS  H6    H  H      0   0.270   1.9338  -1.3273  -0.8494
 EBS  H12   H  HCR6   0   0.280   8.7004   8.4883  -4.2809
 EBS  H13   H  HCR6   0   0.279   4.7106  11.0928  -2.8567
 EBS  H15   H  HCR6   0   0.270   6.6534  12.2333  -3.8083
 EBS  H211  H  HCH2   0   0.272   3.0116   8.1598  -1.2082
 EBS  H212  H  HCH2   0   0.264   3.4755   9.7997  -1.5968
 EBS  H221  H  HCH3   0   0.233   2.6070   9.4747  -3.9547
 EBS  H222  H  HCH3   0   0.238   2.1228   7.8290  -3.5237
 EBS  H223  H  HCH3   0   0.241   1.3511   9.2111  -2.7462
 EBS  H241  H  HCH2   0   0.272   6.1731   2.8361  -2.0726
 EBS  H242  H  HCH2   0   0.266   5.6688   1.1922  -1.7549
 EBS  H251  H  HCH3   0   0.232   4.6481   1.0623  -4.0629
 EBS  H252  H  HCH3   0   0.238   5.1552   2.7291  -4.3625
 EBS  H253  H  HCH3   0   0.242   6.3636   1.4639  -4.1372
 EBS  C21   C  CH2    0  -0.330   3.3338   8.8068  -2.0224
 EBS  S23   S  S      0   1.413   9.2508  11.3064  -4.6899

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  1.399  0.020  1.399
 EBS  C1   C3    aromatic  1.378  0.020  1.378
 EBS  C1   S9    aromatic  1.752  0.020  1.752
 EBS  C2   C4    aromatic  1.388  0.020  1.388
 EBS  C2   N7    aromatic  1.377  0.020  1.377
 EBS  C3   C5    aromatic  1.393  0.020  1.393
 EBS  C3   H3    single    0.930  0.020  1.080
 EBS  C4   C6    aromatic  1.389  0.020  1.389
 EBS  C4   H4    single    0.930  0.020  1.080
 EBS  C5   C6    aromatic  1.388  0.020  1.388
 EBS  C5   S26   single    1.788  0.020  1.788
 EBS  C6   H6    single    0.930  0.020  1.080
 EBS  N7   C8    aromatic  1.366  0.020  1.366
 EBS  N7   C24   single    1.453  0.020  1.453
 EBS  C8   S9    aromatic  1.763  0.020  1.763
 EBS  C8   N20   double    1.275  0.020  1.275
 EBS  C10  C11   aromatic  1.399  0.020  1.399
 EBS  C10  C12   aromatic  1.379  0.020  1.379
 EBS  C10  S18   aromatic  1.752  0.020  1.752
 EBS  C11  C13   aromatic  1.389  0.020  1.389
 EBS  C11  N16   aromatic  1.377  0.020  1.377
 EBS  C12  C14   aromatic  1.392  0.020  1.392
 EBS  C12  H12   single    0.930  0.020  1.080
 EBS  C13  C15   aromatic  1.388  0.020  1.388
 EBS  C13  H13   single    0.930  0.020  1.080
 EBS  C14  C15   aromatic  1.390  0.020  1.390
 EBS  C14  S23   single    1.789  0.020  1.789
 EBS  C15  H15   single    0.930  0.020  1.080
 EBS  N16  C17   aromatic  1.366  0.020  1.366
 EBS  N16  C21   single    1.453  0.020  1.453
 EBS  C17  S18   aromatic  1.763  0.020  1.763
 EBS  C17  N19   double    1.275  0.020  1.275
 EBS  N19  N20   single    1.370  0.020  1.370
 EBS  C21  C22   single    1.519  0.020  1.519
 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   deloc     1.473  0.020  1.473
 EBS  S23  O48   deloc     1.473  0.020  1.473
 EBS  S23  O49   deloc     1.473  0.020  1.473
 EBS  C24  C25   single    1.519  0.020  1.519
 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   deloc     1.473  0.020  1.473
 EBS  S26  O46   deloc     1.473  0.020  1.473
 EBS  S26  O47   deloc     1.473  0.020  1.473

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    127.30  3.000
 EBS  S9    C1   C2    111.24  3.000
 EBS  C3    C1   C2    121.46  3.000
 EBS  N7    C2   C4    127.29  3.000
 EBS  N7    C2   C1    112.89  3.000
 EBS  C4    C2   C1    119.82  3.000
 EBS  H3    C3   C5    121.05  3.000
 EBS  H3    C3   C1    120.44  3.000
 EBS  C5    C3   C1    118.51  3.000
 EBS  H4    C4   C6    119.83  3.000
 EBS  H4    C4   C2    121.37  3.000
 EBS  C6    C4   C2    118.80  3.000
 EBS  S26   C5   C6    120.77  3.000
 EBS  S26   C5   C3    118.77  3.000
 EBS  C6    C5   C3    120.39  3.000
 EBS  H6    C6   C5    120.07  3.000
 EBS  H6    C6   C4    118.91  3.000
 EBS  C5    C6   C4    121.02  3.000
 EBS  C24   N7   C8    121.28  3.000
 EBS  C24   N7   C2    124.14  3.000
 EBS  C8    N7   C2    114.34  3.000
 EBS  N20   C8   S9    124.56  3.000
 EBS  N20   C8   N7    123.97  3.000
 EBS  S9    C8   N7    111.47  3.000
 EBS  C8    S9   C1     90.01  3.000
 EBS  S18   C10  C12   127.31  3.000
 EBS  S18   C10  C11   111.20  3.000
 EBS  C12   C10  C11   121.49  3.000
 EBS  N16   C11  C13   127.26  3.000
 EBS  N16   C11  C10   112.94  3.000
 EBS  C13   C11  C10   119.80  3.000
 EBS  H12   C12  C14   120.98  3.000
 EBS  H12   C12  C10   120.54  3.000
 EBS  C14   C12  C10   118.48  3.000
 EBS  H13   C13  C15   119.75  3.000
 EBS  H13   C13  C11   121.45  3.000
 EBS  C15   C13  C11   118.79  3.000
 EBS  S23   C14  C15   120.03  3.000
 EBS  S23   C14  C12   119.51  3.000
 EBS  C15   C14  C12   120.37  3.000
 EBS  H15   C15  C14   120.14  3.000
 EBS  H15   C15  C13   118.79  3.000
 EBS  C14   C15  C13   121.06  3.000
 EBS  C21   N16  C17   121.24  3.000
 EBS  C21   N16  C11   124.24  3.000
 EBS  C17   N16  C11   114.35  3.000
 EBS  N19   C17  S18   124.79  3.000
 EBS  N19   C17  N16   123.79  3.000
 EBS  S18   C17  N16   111.43  3.000
 EBS  C17   S18  C10    90.04  3.000
 EBS  N20   N19  C17   112.59  3.000
 EBS  N19   N20  C8    112.30  3.000
 EBS  H223  C22  H222  108.05  3.000
 EBS  H223  C22  H221  107.92  3.000
 EBS  H222  C22  H221  108.48  3.000
 EBS  H223  C22  C21   109.86  3.000
 EBS  H222  C22  C21   110.94  3.000
 EBS  H221  C22  C21   111.48  3.000
 EBS  H242  C24  H241  106.80  3.000
 EBS  H242  C24  C25   111.16  3.000
 EBS  H241  C24  C25   110.65  3.000
 EBS  H242  C24  N7    108.02  3.000
 EBS  H241  C24  N7    107.52  3.000
 EBS  C25   C24  N7    112.45  3.000
 EBS  H253  C25  H252  108.10  3.000
 EBS  H253  C25  H251  108.01  3.000
 EBS  H252  C25  H251  108.40  3.000
 EBS  H253  C25  C24   109.87  3.000
 EBS  H252  C25  C24   110.82  3.000
 EBS  H251  C25  C24   111.53  3.000
 EBS  O47   S26  O46   113.30  3.000
 EBS  O47   S26  O45   113.08  3.000
 EBS  O46   S26  O45   113.45  3.000
 EBS  O47   S26  C5    104.87  3.000
 EBS  O46   S26  C5    105.82  3.000
 EBS  O45   S26  C5    105.28  3.000
 EBS  H212  C21  H211  106.73  3.000
 EBS  H212  C21  C22   111.09  3.000
 EBS  H211  C21  C22   110.70  3.000
 EBS  H212  C21  N16   107.91  3.000
 EBS  H211  C21  N16   107.63  3.000
 EBS  C22   C21  N16   112.53  3.000
 EBS  O49   S23  O48   113.58  3.000
 EBS  O49   S23  O39   113.23  3.000
 EBS  O48   S23  O39   113.09  3.000
 EBS  O49   S23  C14   105.59  3.000
 EBS  O48   S23  C14   105.55  3.000
 EBS  O39   S23  C14   104.76  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    86.61  30.0  2
 EBS  Var_02    O45   S26  C5   C3    40.93  30.0  2
 EBS  Var_03    C22   C21  N16  C11   88.75  30.0  2
 EBS  Var_04    O39   S23  C14  C12  -88.20  30.0  2
 EBS  Var_05    H251  C25  C24  N7   -60.93  30.0  3
 EBS  Var_06    H221  C22  C21  N16  -59.48  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  H12  0.020
 EBS  plan-2  H13  0.020
 EBS  plan-2  H15  0.020
 EBS  plan-2  C21  0.020
 EBS  plan-2  S23  0.020

