# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 02:35:23 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCNC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
#
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
 EKJ  EKJ  4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium  ligand  54  29  .  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_EKJ
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
 EKJ  C10   C  CR5   0   0.224  -0.0861  -0.7350   1.5349
 EKJ  C11   C  CH2   0  -0.661  -0.8315  -2.0105   1.3502
 EKJ  C12   C  CR6   0   0.229  -2.3008  -1.7905   1.1349
 EKJ  C01   C  CH3   0  -0.394   6.0076   1.4396  -1.1261
 EKJ  C03   C  CH2   0  -0.145   4.8114  -0.3574  -2.0240
 EKJ  C04   C  CH2   0  -0.345   4.4280  -1.7983  -1.7458
 EKJ  C08   C  CH2   0  -0.512   2.1245  -1.7439   1.2635
 EKJ  C13   C  CR16  0  -0.403  -3.1781  -2.0128   2.1615
 EKJ  C14   C  CR16  0   0.087  -4.5393  -1.8137   1.9606
 EKJ  C17   C  CR66  0   0.410  -4.1969  -1.1720  -0.2726
 EKJ  C18   C  CR16  0  -0.293  -4.7228  -0.7484  -1.5035
 EKJ  C19   C  CR16  0  -0.234  -3.8731  -0.5082  -2.5515
 EKJ  C20   C  CR16  0  -0.225  -2.4861  -0.6801  -2.4145
 EKJ  C21   C  CR16  0  -0.330  -1.9606  -1.0960  -1.2231
 EKJ  C22   C  CR66  0   0.046  -2.8011  -1.3564  -0.1187
 EKJ  C24   C  CR56  0  -0.284   0.6647   1.5626   1.8836
 EKJ  C25   C  CR16  0  -0.256   0.9091   2.9175   2.0651
 EKJ  C26   C  CR16  0  -0.246   2.2267   3.3312   2.0546
 EKJ  C27   C  CR16  0  -0.241   3.2711   2.4200   1.8639
 EKJ  C28   C  CR16  0  -0.282   3.0296   1.0718   1.6873
 EKJ  C29   C  CR56  0   0.565   1.7036   0.6548   1.7075
 EKJ  N05   N  NH1   0  -0.615   3.8117  -1.9523  -0.4434
 EKJ  N09   N  NR5   1  -0.478   1.2242  -0.6395   1.5410
 EKJ  N15   N  NR6   1  -0.494  -5.0228  -1.4148   0.8004
 EKJ  O02   O  O2    0  -0.483   5.6895   0.0759  -1.0183
 EKJ  O07   O  O     0  -0.465   1.7190  -1.3171  -1.0437
 EKJ  S23   S  S2    0   0.408  -0.8609   0.7488   1.8030
 EKJ  H111  H  HCH2  0   0.349  -0.4060  -2.5673   0.5128
 EKJ  H1    H  HCH2  0   0.381  -0.6787  -2.6241   2.2426
 EKJ  H011  H  HCH3  0   0.234   6.6820   1.6940  -0.3092
 EKJ  H012  H  HCH3  0   0.208   6.5093   1.6731  -2.0729
 EKJ  H013  H  HCH3  0   0.203   5.1165   2.0746  -1.0524
 EKJ  H031  H  HCH2  0   0.219   5.2757  -0.3007  -3.0185
 EKJ  H032  H  HCH2  0   0.208   3.9098   0.2697  -2.0539
 EKJ  H042  H  HCH2  0   0.266   3.7475  -2.1486  -2.5209
 EKJ  H041  H  HCH2  0   0.271   5.3076  -2.4402  -1.7708
 EKJ  H081  H  HCH2  0   0.364   1.6229  -2.6914   1.4529
 EKJ  H082  H  HCH2  0   0.341   2.9605  -1.6921   1.9589
 EKJ  H131  H  HCR6  0   0.323  -2.8445  -2.3443   3.1338
 EKJ  H141  H  HCR6  0   0.362  -5.2487  -1.9810   2.7566
 EKJ  H163  H  HCH3  0   0.298  -6.6818  -0.1911   0.4096
 EKJ  H161  H  HCH3  0   0.298  -6.8531  -1.8857  -0.1121
 EKJ  H162  H  HCH3  0   0.301  -6.9471  -1.4700   1.6039
 EKJ  H181  H  HCR6  0   0.318  -5.7840  -0.6090  -1.6435
 EKJ  H191  H  HCR6  0   0.296  -4.2814  -0.1814  -3.4975
 EKJ  H201  H  HCR6  0   0.291  -1.8346  -0.4843  -3.2544
 EKJ  H211  H  HCR6  0   0.281  -0.8904  -1.2282  -1.1354
 EKJ  H251  H  HCR6  0   0.300   0.0983   3.6190   2.2020
 EKJ  H261  H  HCR6  0   0.289   2.4532   4.3795   2.1899
 EKJ  H271  H  HCR6  0   0.289   4.2916   2.7768   1.8552
 EKJ  H281  H  HCR6  0   0.294   3.8498   0.3846   1.5327
 EKJ  H051  H  HNH1  0   0.419   4.4187  -2.1508   0.3358
 EKJ  C16   C  CH3   0  -0.557  -6.4701  -1.2264   0.6618
 EKJ  C06   C  C     0   0.574   2.5393  -1.6503  -0.2042

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
 EKJ  C10  C11   single    1.489  0.020  1.489
 EKJ  C10  N09   aromatic  1.314  0.020  1.314
 EKJ  C10  S23   aromatic  1.695  0.020  1.695
 EKJ  C11  C12   single    1.501  0.020  1.501
 EKJ  C12  C13   aromatic  1.369  0.020  1.369
 EKJ  C12  C22   aromatic  1.418  0.020  1.418
 EKJ  C01  O02   single    1.404  0.020  1.404
 EKJ  C03  C04   single    1.517  0.020  1.517
 EKJ  C03  O02   single    1.404  0.020  1.404
 EKJ  C04  N05   single    1.449  0.020  1.449
 EKJ  C06  C08   single    1.528  0.020  1.528
 EKJ  C06  N05   single    1.329  0.020  1.329
 EKJ  C06  O07   double    1.220  0.020  1.220
 EKJ  C08  N09   single    1.452  0.020  1.452
 EKJ  C13  C14   aromatic  1.390  0.020  1.390
 EKJ  C14  N15   aromatic  1.319  0.020  1.319
 EKJ  C16  N15   single    1.466  0.020  1.466
 EKJ  C17  C18   aromatic  1.404  0.020  1.404
 EKJ  C17  C22   aromatic  1.416  0.020  1.416
 EKJ  C17  N15   aromatic  1.376  0.020  1.376
 EKJ  C18  C19   aromatic  1.370  0.020  1.370
 EKJ  C19  C20   aromatic  1.404  0.020  1.404
 EKJ  C20  C21   aromatic  1.367  0.020  1.367
 EKJ  C21  C22   aromatic  1.412  0.020  1.412
 EKJ  C24  C25   aromatic  1.389  0.020  1.389
 EKJ  C24  C29   aromatic  1.391  0.020  1.391
 EKJ  C24  S23   aromatic  1.731  0.020  1.731
 EKJ  C25  C26   aromatic  1.381  0.020  1.381
 EKJ  C26  C27   aromatic  1.399  0.020  1.399
 EKJ  C27  C28   aromatic  1.381  0.020  1.381
 EKJ  C28  C29   aromatic  1.390  0.020  1.390
 EKJ  C29  N09   aromatic  1.390  0.020  1.390
 EKJ  C11  H111  single    0.970  0.020  1.090
 EKJ  C11  H1    single    0.970  0.020  1.090
 EKJ  C01  H011  single    0.970  0.020  1.090
 EKJ  C01  H012  single    0.970  0.020  1.090
 EKJ  C01  H013  single    0.970  0.020  1.090
 EKJ  C03  H031  single    0.970  0.020  1.090
 EKJ  C03  H032  single    0.970  0.020  1.090
 EKJ  C04  H042  single    0.970  0.020  1.090
 EKJ  C04  H041  single    0.970  0.020  1.090
 EKJ  C08  H081  single    0.970  0.020  1.090
 EKJ  C08  H082  single    0.970  0.020  1.090
 EKJ  C13  H131  single    0.930  0.020  1.080
 EKJ  C14  H141  single    0.930  0.020  1.080
 EKJ  C16  H163  single    0.970  0.020  1.090
 EKJ  C16  H161  single    0.970  0.020  1.090
 EKJ  C16  H162  single    0.970  0.020  1.090
 EKJ  C18  H181  single    0.930  0.020  1.080
 EKJ  C19  H191  single    0.930  0.020  1.080
 EKJ  C20  H201  single    0.930  0.020  1.080
 EKJ  C21  H211  single    0.930  0.020  1.080
 EKJ  C25  H251  single    0.930  0.020  1.080
 EKJ  C26  H261  single    0.930  0.020  1.080
 EKJ  C27  H271  single    0.930  0.020  1.080
 EKJ  C28  H281  single    0.930  0.020  1.080
 EKJ  N05  H051  single    0.860  0.020  1.020

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
 EKJ  S23   C10  N09   113.05  3.000
 EKJ  S23   C10  C11   122.73  3.000
 EKJ  N09   C10  C11   124.20  3.000
 EKJ  H1    C11  H111  106.57  3.000
 EKJ  H1    C11  C12   109.64  3.000
 EKJ  H111  C11  C12   110.25  3.000
 EKJ  H1    C11  C10   108.03  3.000
 EKJ  H111  C11  C10   109.69  3.000
 EKJ  C12   C11  C10   112.48  3.000
 EKJ  C22   C12  C13   119.13  3.000
 EKJ  C22   C12  C11   121.14  3.000
 EKJ  C13   C12  C11   119.74  3.000
 EKJ  H013  C01  H012  107.85  3.000
 EKJ  H013  C01  H011  108.50  3.000
 EKJ  H012  C01  H011  108.33  3.000
 EKJ  H013  C01  O02   111.90  3.000
 EKJ  H012  C01  O02   112.13  3.000
 EKJ  H011  C01  O02   108.02  3.000
 EKJ  H032  C03  H031  107.02  3.000
 EKJ  H032  C03  O02   110.90  3.000
 EKJ  H031  C03  O02   111.60  3.000
 EKJ  H032  C03  C04   109.86  3.000
 EKJ  H031  C03  C04   108.77  3.000
 EKJ  O02   C03  C04   108.66  3.000
 EKJ  H041  C04  H042  107.38  3.000
 EKJ  H041  C04  N05   107.54  3.000
 EKJ  H042  C04  N05   109.86  3.000
 EKJ  H041  C04  C03   110.58  3.000
 EKJ  H042  C04  C03   109.45  3.000
 EKJ  N05   C04  C03   111.92  3.000
 EKJ  H082  C08  H081  106.51  3.000
 EKJ  H082  C08  N09   108.54  3.000
 EKJ  H081  C08  N09   110.06  3.000
 EKJ  H082  C08  C06   113.71  3.000
 EKJ  H081  C08  C06   110.21  3.000
 EKJ  N09   C08  C06   107.78  3.000
 EKJ  H131  C13  C14   118.45  3.000
 EKJ  H131  C13  C12   121.81  3.000
 EKJ  C14   C13  C12   119.74  3.000
 EKJ  H141  C14  N15   117.05  3.000
 EKJ  H141  C14  C13   120.99  3.000
 EKJ  N15   C14  C13   121.96  3.000
 EKJ  N15   C17  C22   118.94  3.000
 EKJ  N15   C17  C18   120.82  3.000
 EKJ  C22   C17  C18   120.24  3.000
 EKJ  H181  C18  C19   119.19  3.000
 EKJ  H181  C18  C17   121.39  3.000
 EKJ  C19   C18  C17   119.42  3.000
 EKJ  H191  C19  C20   119.70  3.000
 EKJ  H191  C19  C18   119.21  3.000
 EKJ  C20   C19  C18   121.09  3.000
 EKJ  H201  C20  C21   120.05  3.000
 EKJ  H201  C20  C19   119.82  3.000
 EKJ  C21   C20  C19   120.13  3.000
 EKJ  H211  C21  C22   120.19  3.000
 EKJ  H211  C21  C20   119.22  3.000
 EKJ  C22   C21  C20   120.59  3.000
 EKJ  C21   C22  C17   118.53  3.000
 EKJ  C21   C22  C12   122.54  3.000
 EKJ  C17   C22  C12   118.93  3.000
 EKJ  S23   C24  C29   110.21  3.000
 EKJ  S23   C24  C25   128.31  3.000
 EKJ  C29   C24  C25   121.47  3.000
 EKJ  H251  C25  C26   121.48  3.000
 EKJ  H251  C25  C24   121.19  3.000
 EKJ  C26   C25  C24   117.33  3.000
 EKJ  H261  C26  C27   119.49  3.000
 EKJ  H261  C26  C25   119.30  3.000
 EKJ  C27   C26  C25   121.21  3.000
 EKJ  H271  C27  C28   119.10  3.000
 EKJ  H271  C27  C26   119.39  3.000
 EKJ  C28   C27  C26   121.51  3.000
 EKJ  H281  C28  C29   122.34  3.000
 EKJ  H281  C28  C27   120.41  3.000
 EKJ  C29   C28  C27   117.25  3.000
 EKJ  N09   C29  C28   127.34  3.000
 EKJ  N09   C29  C24   111.42  3.000
 EKJ  C28   C29  C24   121.23  3.000
 EKJ  H051  N05  C06   118.83  3.000
 EKJ  H051  N05  C04   117.38  3.000
 EKJ  C06   N05  C04   123.00  3.000
 EKJ  C29   N09  C08   121.15  3.000
 EKJ  C29   N09  C10   114.34  3.000
 EKJ  C08   N09  C10   124.22  3.000
 EKJ  C17   N15  C16   119.75  3.000
 EKJ  C17   N15  C14   121.30  3.000
 EKJ  C16   N15  C14   118.94  3.000
 EKJ  C03   O02  C01   112.73  3.000
 EKJ  C24   S23  C10    90.92  3.000
 EKJ  H162  C16  H161  109.13  3.000
 EKJ  H162  C16  H163  109.28  3.000
 EKJ  H161  C16  H163  110.13  3.000
 EKJ  H162  C16  N15   108.87  3.000
 EKJ  H161  C16  N15   109.72  3.000
 EKJ  H163  C16  N15   109.68  3.000
 EKJ  O07   C06  N05   125.57  3.000
 EKJ  O07   C06  C08   119.68  3.000
 EKJ  N05   C06  C08   114.76  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
 EKJ  CONST_01  C24   C29  N09  C10     0.00   0.0  0
 EKJ  CONST_02  C28   C29  N09  C10   180.00   0.0  0
 EKJ  CONST_03  C25   C24  S23  C10   180.00   0.0  0
 EKJ  CONST_04  C29   C24  S23  C10     0.00   0.0  0
 EKJ  CONST_05  N15   C14  C13  C12     0.00   0.0  0
 EKJ  CONST_06  C18   C17  C22  C12   180.00   0.0  0
 EKJ  CONST_07  N15   C17  C22  C12     0.00   0.0  0
 EKJ  CONST_08  C20   C21  C22  C12   180.00   0.0  0
 EKJ  CONST_09  C17   C22  C12  C13     0.00   0.0  0
 EKJ  CONST_10  C21   C22  C12  C13   180.00   0.0  0
 EKJ  CONST_11  C17   N15  C14  C13     0.00   0.0  0
 EKJ  CONST_12  C22   C12  C13  C14     0.00   0.0  0
 EKJ  CONST_13  C18   C17  N15  C14   180.00   0.0  0
 EKJ  CONST_14  C22   C17  N15  C14     0.00   0.0  0
 EKJ  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 EKJ  CONST_16  C20   C21  C22  C17     0.00   0.0  0
 EKJ  CONST_17  C21   C22  C17  C18     0.00   0.0  0
 EKJ  CONST_18  C21   C20  C19  C18     0.00   0.0  0
 EKJ  CONST_19  C22   C17  C18  C19     0.00   0.0  0
 EKJ  CONST_20  N15   C17  C18  C19   180.00   0.0  0
 EKJ  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 EKJ  CONST_22  N15   C17  C22  C21   180.00   0.0  0
 EKJ  CONST_23  C27   C26  C25  C24     0.00   0.0  0
 EKJ  CONST_24  C27   C28  C29  C24     0.00   0.0  0
 EKJ  CONST_25  N09   C10  S23  C24     0.00   0.0  0
 EKJ  CONST_26  C28   C29  C24  C25     0.00   0.0  0
 EKJ  CONST_27  N09   C29  C24  C25   180.00   0.0  0
 EKJ  CONST_28  C28   C27  C26  C25     0.00   0.0  0
 EKJ  CONST_29  C29   C24  C25  C26     0.00   0.0  0
 EKJ  CONST_30  S23   C24  C25  C26   180.00   0.0  0
 EKJ  CONST_31  C29   C28  C27  C26     0.00   0.0  0
 EKJ  CONST_32  N09   C29  C28  C27   180.00   0.0  0
 EKJ  CONST_33  S23   C24  C29  C28   180.00   0.0  0
 EKJ  CONST_34  S23   C10  N09  C29     0.00   0.0  0
 EKJ  CONST_35  S23   C24  C29  N09     0.00   0.0  0
 EKJ  CONST_36  C29   N09  C10  C11   180.00   0.0  0
 EKJ  CONST_37  C24   S23  C10  C11   180.00   0.0  0
 EKJ  CONST_38  C14   C13  C12  C11   180.00   0.0  0
 EKJ  CONST_39  C17   C22  C12  C11   180.00   0.0  0
 EKJ  CONST_40  C21   C22  C12  C11     0.00   0.0  0
 EKJ  CONST_41  S23   C10  N09  C08   180.00   0.0  0
 EKJ  CONST_42  C24   C29  N09  C08   180.00   0.0  0
 EKJ  CONST_43  C28   C29  N09  C08     0.00   0.0  0
 EKJ  CONST_44  C16   N15  C14  C13   180.00   0.0  0
 EKJ  CONST_45  C18   C17  N15  C16     0.00   0.0  0
 EKJ  CONST_46  C22   C17  N15  C16   180.00   0.0  0
 EKJ  CONST_47  H141  C14  C13  C12   180.00   0.0  0
 EKJ  CONST_48  H211  C21  C22  C12     0.00   0.0  0
 EKJ  CONST_49  H191  C19  C18  C17   180.00   0.0  0
 EKJ  CONST_50  H201  C20  C19  C18   180.00   0.0  0
 EKJ  CONST_51  H181  C18  C19  C20   180.00   0.0  0
 EKJ  CONST_52  H131  C13  C12  C22   180.00   0.0  0
 EKJ  CONST_53  H261  C26  C25  C24   180.00   0.0  0
 EKJ  CONST_54  H281  C28  C29  C24   180.00   0.0  0
 EKJ  CONST_55  H271  C27  C26  C25   180.00   0.0  0
 EKJ  CONST_56  H251  C25  C26  C27   180.00   0.0  0
 EKJ  CONST_57  C08   C06  N05  C04   180.00   0.0  0
 EKJ  CONST_58  O07   C06  N05  C04     0.00   0.0  0
 EKJ  CONST_59  H051  N05  C06  C08     0.00   0.0  0
 EKJ  Var_01    C13   C12  C11  C10  -102.78  30.0  2
 EKJ  Var_02    N09   C10  C11  C12  -169.44  30.0  2
 EKJ  Var_03    C06   C08  N09  C10    97.22  30.0  2
 EKJ  Var_04    H163  C16  N15  C14   119.13  30.0  2
 EKJ  Var_05    N09   C08  C06  N05   141.09  30.0  3
 EKJ  Var_06    C04   C03  O02  C01  -174.70  30.0  1
 EKJ  Var_07    C06   N05  C04  C03    79.33  30.0  3
 EKJ  Var_08    O02   C03  C04  N05    58.09  30.0  1
 EKJ  Var_09    H011  C01  O02  C03   179.55  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
 EKJ  plan-1  C10   0.020
 EKJ  plan-1  C11   0.020
 EKJ  plan-1  C08   0.020
 EKJ  plan-1  C24   0.020
 EKJ  plan-1  C25   0.020
 EKJ  plan-1  C26   0.020
 EKJ  plan-1  C27   0.020
 EKJ  plan-1  C28   0.020
 EKJ  plan-1  C29   0.020
 EKJ  plan-1  N09   0.020
 EKJ  plan-1  S23   0.020
 EKJ  plan-1  H251  0.020
 EKJ  plan-1  H261  0.020
 EKJ  plan-1  H271  0.020
 EKJ  plan-1  H281  0.020
 EKJ  plan-2  C11   0.020
 EKJ  plan-2  C12   0.020
 EKJ  plan-2  C13   0.020
 EKJ  plan-2  C14   0.020
 EKJ  plan-2  C17   0.020
 EKJ  plan-2  C18   0.020
 EKJ  plan-2  C19   0.020
 EKJ  plan-2  C20   0.020
 EKJ  plan-2  C21   0.020
 EKJ  plan-2  C22   0.020
 EKJ  plan-2  N15   0.020
 EKJ  plan-2  H131  0.020
 EKJ  plan-2  H141  0.020
 EKJ  plan-2  H181  0.020
 EKJ  plan-2  H191  0.020
 EKJ  plan-2  H201  0.020
 EKJ  plan-2  H211  0.020
 EKJ  plan-2  C16   0.020
 EKJ  plan-3  C04   0.020
 EKJ  plan-3  C08   0.020
 EKJ  plan-3  N05   0.020
 EKJ  plan-3  O07   0.020
 EKJ  plan-3  H051  0.020
 EKJ  plan-3  C06   0.020

