# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 17:12:30 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14
#
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
 EKM  EKM  1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium  ligand  44  24  .  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_EKM
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
 EKM  C01  C  CH3   0  -0.510   5.3354   2.5631   1.0493
 EKM  C03  C  CR16  0   0.109   3.0549   2.2130   0.3739
 EKM  C04  C  CR16  0  -0.419   1.9813   1.4483  -0.0459
 EKM  C05  C  CR6   0   0.302   2.1354   0.0969  -0.2687
 EKM  C06  C  C1    0  -0.268   1.0066  -0.7241  -0.6994
 EKM  C07  C  C1    0  -0.137   0.0072  -0.2613  -1.4487
 EKM  C08  C  CH2   0  -0.614  -1.1579  -1.1215  -1.8518
 EKM  C09  C  CR5   0   0.124  -2.3423  -0.7686  -1.0171
 EKM  C11  C  CR56  0  -0.308  -4.0518  -0.6096   0.7239
 EKM  C12  C  CR16  0  -0.179  -4.9525  -0.6704   1.7793
 EKM  C13  C  CR16  0  -0.091  -5.9007   0.3305   1.8645
 EKM  C14  C  CR16  0  -0.069  -5.9507   1.3639   0.9224
 EKM  C15  C  CR16  0  -0.101  -5.0579   1.4235  -0.1294
 EKM  C16  C  CR56  0   0.632  -4.1045   0.4160  -0.2152
 EKM  C19  C  CR66  0   0.062   3.4202  -0.4749  -0.0457
 EKM  C20  C  CR16  0  -0.302   3.6886  -1.8437  -0.2659
 EKM  C21  C  CR16  0  -0.211   4.9328  -2.3629  -0.0378
 EKM  C22  C  CR16  0  -0.223   5.9673  -1.5323   0.4198
 EKM  C23  C  CR16  0  -0.294   5.7540  -0.1956   0.6342
 EKM  C24  C  CR66  0   0.402   4.4820   0.3508   0.3993
 EKM  N02  N  NR6   1  -0.507   4.2510   1.6920   0.5927
 EKM  N17  N  NR5   1  -0.469  -3.1167   0.2794  -1.1839
 EKM  S10  S  S2    0   0.253  -2.7593  -1.6945   0.3419
 EKM  H1   H  HCH3  0   0.276   6.1499   2.5499   0.3299
 EKM  H2   H  HCH3  0   0.277   4.9566   3.5746   1.1388
 EKM  H3   H  HCH3  0   0.278   5.6935   2.2316   2.0206
 EKM  H4   H  HCR6  0   0.320   2.9444   3.2720   0.5531
 EKM  H5   H  HCR6  0   0.287   1.0273   1.9402  -0.1637
 EKM  H6   H  H     0   0.255   0.9979  -1.7645  -0.3971
 EKM  H7   H  H     0   0.259   0.0018   0.7645  -1.8014
 EKM  H8   H  HCH2  0   0.290  -1.3928  -0.9969  -2.9104
 EKM  H9   H  HCH2  0   0.287  -0.9262  -2.1757  -1.7011
 EKM  H10  H  HCR6  0   0.226  -4.9091  -1.4700   2.5052
 EKM  H11  H  HCR6  0   0.246  -6.6153   0.3150   2.6756
 EKM  H12  H  HCR6  0   0.254  -6.7029   2.1341   1.0187
 EKM  H13  H  HCR6  0   0.233  -5.1045   2.2284  -0.8497
 EKM  H14  H  HCH3  0   0.293  -2.7167   2.2170  -1.8488
 EKM  H15  H  HCH3  0   0.228  -2.2436   0.9350  -2.9785
 EKM  H16  H  HCH3  0   0.319  -3.9488   1.3290  -2.7771
 EKM  H17  H  HCR6  0   0.249   2.9047  -2.4938  -0.6259
 EKM  H18  H  HCR6  0   0.261   5.1212  -3.4130  -0.2117
 EKM  H19  H  HCR6  0   0.261   6.9489  -1.9469   0.6039
 EKM  H20  H  HCR6  0   0.280   6.5717   0.4188   0.9789
 EKM  C18  C  CH3   0  -0.557  -2.9940   1.2512  -2.2640

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
 EKM  C18  N17  single    1.458  0.020  1.458
 EKM  C15  C14  aromatic  1.381  0.020  1.381
 EKM  C15  C16  aromatic  1.390  0.020  1.390
 EKM  N17  C16  aromatic  1.390  0.020  1.390
 EKM  N17  C09  aromatic  1.314  0.020  1.314
 EKM  C08  C09  single    1.491  0.020  1.491
 EKM  C08  C07  single    1.503  0.020  1.503
 EKM  C14  C13  aromatic  1.399  0.020  1.399
 EKM  C16  C11  aromatic  1.392  0.020  1.392
 EKM  C09  S10  aromatic  1.696  0.020  1.696
 EKM  C07  C06  double    1.332  0.020  1.332
 EKM  C21  C20  aromatic  1.367  0.020  1.367
 EKM  C21  C22  aromatic  1.403  0.020  1.403
 EKM  C20  C19  aromatic  1.412  0.020  1.412
 EKM  C13  C12  aromatic  1.381  0.020  1.381
 EKM  C11  S10  aromatic  1.730  0.020  1.730
 EKM  C11  C12  aromatic  1.389  0.020  1.389
 EKM  C06  C05  single    1.461  0.020  1.461
 EKM  C22  C23  aromatic  1.371  0.020  1.371
 EKM  C19  C05  aromatic  1.424  0.020  1.424
 EKM  C19  C24  aromatic  1.417  0.020  1.417
 EKM  C05  C04  aromatic  1.378  0.020  1.378
 EKM  C23  C24  aromatic  1.404  0.020  1.404
 EKM  C24  N02  aromatic  1.375  0.020  1.375
 EKM  C04  C03  aromatic  1.383  0.020  1.383
 EKM  N02  C03  aromatic  1.323  0.020  1.323
 EKM  N02  C01  single    1.464  0.020  1.464
 EKM  C01  H1   single    0.970  0.020  1.090
 EKM  C01  H2   single    0.970  0.020  1.090
 EKM  C01  H3   single    0.970  0.020  1.090
 EKM  C03  H4   single    0.930  0.020  1.080
 EKM  C04  H5   single    0.930  0.020  1.080
 EKM  C06  H6   single    0.930  0.020  1.080
 EKM  C07  H7   single    0.930  0.020  1.080
 EKM  C08  H8   single    0.970  0.020  1.090
 EKM  C08  H9   single    0.970  0.020  1.090
 EKM  C12  H10  single    0.930  0.020  1.080
 EKM  C13  H11  single    0.930  0.020  1.080
 EKM  C14  H12  single    0.930  0.020  1.080
 EKM  C15  H13  single    0.930  0.020  1.080
 EKM  C18  H14  single    0.970  0.020  1.090
 EKM  C18  H15  single    0.970  0.020  1.090
 EKM  C18  H16  single    0.970  0.020  1.090
 EKM  C20  H17  single    0.930  0.020  1.080
 EKM  C21  H18  single    0.930  0.020  1.080
 EKM  C22  H19  single    0.930  0.020  1.080
 EKM  C23  H20  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
 EKM  H3   C01  H2   109.03  3.000
 EKM  H3   C01  H1   109.93  3.000
 EKM  H2   C01  H1   109.14  3.000
 EKM  H3   C01  N02  109.96  3.000
 EKM  H2   C01  N02  108.80  3.000
 EKM  H1   C01  N02  109.97  3.000
 EKM  H4   C03  N02  116.83  3.000
 EKM  H4   C03  C04  120.87  3.000
 EKM  N02  C03  C04  122.29  3.000
 EKM  H5   C04  C05  121.86  3.000
 EKM  H5   C04  C03  117.84  3.000
 EKM  C05  C04  C03  120.28  3.000
 EKM  C19  C05  C06  121.18  3.000
 EKM  C19  C05  C04  117.99  3.000
 EKM  C06  C05  C04  120.82  3.000
 EKM  H6   C06  C07  118.98  3.000
 EKM  H6   C06  C05  117.63  3.000
 EKM  C07  C06  C05  123.39  3.000
 EKM  H7   C07  C08  116.75  3.000
 EKM  H7   C07  C06  121.01  3.000
 EKM  C08  C07  C06  122.24  3.000
 EKM  H9   C08  H8   106.87  3.000
 EKM  H9   C08  C09  108.69  3.000
 EKM  H8   C08  C09  110.17  3.000
 EKM  H9   C08  C07  110.59  3.000
 EKM  H8   C08  C07  111.19  3.000
 EKM  C09  C08  C07  109.27  3.000
 EKM  S10  C09  N17  113.09  3.000
 EKM  S10  C09  C08  120.96  3.000
 EKM  N17  C09  C08  125.86  3.000
 EKM  S10  C11  C16  109.96  3.000
 EKM  S10  C11  C12  128.67  3.000
 EKM  C16  C11  C12  121.37  3.000
 EKM  H10  C12  C13  121.48  3.000
 EKM  H10  C12  C11  121.11  3.000
 EKM  C13  C12  C11  117.41  3.000
 EKM  H11  C13  C14  119.48  3.000
 EKM  H11  C13  C12  119.31  3.000
 EKM  C14  C13  C12  121.21  3.000
 EKM  H12  C14  C15  119.14  3.000
 EKM  H12  C14  C13  119.41  3.000
 EKM  C15  C14  C13  121.44  3.000
 EKM  H13  C15  C16  121.88  3.000
 EKM  H13  C15  C14  120.78  3.000
 EKM  C16  C15  C14  117.34  3.000
 EKM  N17  C16  C15  126.99  3.000
 EKM  N17  C16  C11  111.77  3.000
 EKM  C15  C16  C11  121.24  3.000
 EKM  C24  C19  C20  118.13  3.000
 EKM  C24  C19  C05  119.43  3.000
 EKM  C20  C19  C05  122.44  3.000
 EKM  H17  C20  C21  119.17  3.000
 EKM  H17  C20  C19  119.83  3.000
 EKM  C21  C20  C19  121.00  3.000
 EKM  H18  C21  C22  119.93  3.000
 EKM  H18  C21  C20  120.04  3.000
 EKM  C22  C21  C20  120.03  3.000
 EKM  H19  C22  C23  119.25  3.000
 EKM  H19  C22  C21  119.85  3.000
 EKM  C23  C22  C21  120.90  3.000
 EKM  H20  C23  C24  121.21  3.000
 EKM  H20  C23  C22  119.16  3.000
 EKM  C24  C23  C22  119.63  3.000
 EKM  N02  C24  C23  120.55  3.000
 EKM  N02  C24  C19  119.14  3.000
 EKM  C23  C24  C19  120.31  3.000
 EKM  C24  N02  C03  120.86  3.000
 EKM  C03  N02  C01  119.14  3.000
 EKM  C24  N02  C01  120.00  3.000
 EKM  C18  N17  C16  120.69  3.000
 EKM  C16  N17  C09  114.13  3.000
 EKM  C18  N17  C09  125.18  3.000
 EKM  C11  S10  C09   91.05  3.000
 EKM  H16  C18  H15  108.54  3.000
 EKM  H16  C18  H14  109.93  3.000
 EKM  H15  C18  H14  109.54  3.000
 EKM  H16  C18  N17  108.88  3.000
 EKM  H15  C18  N17  110.63  3.000
 EKM  H14  C18  N17  109.31  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
 EKM  CONST_01  C19  C05  C04  C03     0.00   0.0  0
 EKM  CONST_02  C19  C24  N02  C03     0.00   0.0  0
 EKM  CONST_03  C23  C24  N02  C03   180.00   0.0  0
 EKM  CONST_04  C20  C19  C05  C04   180.00   0.0  0
 EKM  CONST_05  C24  C19  C05  C04     0.00   0.0  0
 EKM  CONST_06  C24  N02  C03  C04     0.00   0.0  0
 EKM  CONST_07  C21  C20  C19  C05   180.00   0.0  0
 EKM  CONST_08  C23  C24  C19  C05   180.00   0.0  0
 EKM  CONST_09  N02  C24  C19  C05     0.00   0.0  0
 EKM  CONST_10  N02  C03  C04  C05     0.00   0.0  0
 EKM  CONST_11  C15  C16  N17  C09   180.00   0.0  0
 EKM  CONST_12  C11  C16  N17  C09     0.00   0.0  0
 EKM  CONST_13  C16  C11  S10  C09     0.00   0.0  0
 EKM  CONST_14  C12  C11  S10  C09   180.00   0.0  0
 EKM  CONST_15  C14  C15  C16  C11     0.00   0.0  0
 EKM  CONST_16  N17  C09  S10  C11     0.00   0.0  0
 EKM  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 EKM  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 EKM  CONST_19  C15  C16  C11  C12     0.00   0.0  0
 EKM  CONST_20  N17  C16  C11  C12   180.00   0.0  0
 EKM  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 EKM  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 EKM  CONST_23  S10  C11  C12  C13   180.00   0.0  0
 EKM  CONST_24  N17  C16  C15  C14   180.00   0.0  0
 EKM  CONST_25  S10  C11  C16  C15   180.00   0.0  0
 EKM  CONST_26  S10  C09  N17  C16     0.00   0.0  0
 EKM  CONST_27  C22  C21  C20  C19     0.00   0.0  0
 EKM  CONST_28  C22  C23  C24  C19     0.00   0.0  0
 EKM  CONST_29  C23  C22  C21  C20     0.00   0.0  0
 EKM  CONST_30  C23  C24  C19  C20     0.00   0.0  0
 EKM  CONST_31  N02  C24  C19  C20   180.00   0.0  0
 EKM  CONST_32  C24  C19  C20  C21     0.00   0.0  0
 EKM  CONST_33  C24  C23  C22  C21     0.00   0.0  0
 EKM  CONST_34  N02  C24  C23  C22   180.00   0.0  0
 EKM  CONST_35  S10  C11  C16  N17     0.00   0.0  0
 EKM  CONST_36  C19  C24  N02  C01   180.00   0.0  0
 EKM  CONST_37  C23  C24  N02  C01     0.00   0.0  0
 EKM  CONST_38  C04  C03  N02  C01   180.00   0.0  0
 EKM  CONST_39  C06  C05  C04  C03   180.00   0.0  0
 EKM  CONST_40  C20  C19  C05  C06     0.00   0.0  0
 EKM  CONST_41  C24  C19  C05  C06   180.00   0.0  0
 EKM  CONST_42  C16  N17  C09  C08   180.00   0.0  0
 EKM  CONST_43  C11  S10  C09  C08   180.00   0.0  0
 EKM  CONST_44  C18  N17  C16  C11   180.00   0.0  0
 EKM  CONST_45  C18  N17  C16  C15     0.00   0.0  0
 EKM  CONST_46  S10  C09  N17  C18   180.00   0.0  0
 EKM  CONST_47  H17  C20  C19  C05     0.00   0.0  0
 EKM  CONST_48  H4   C03  C04  C05   180.00   0.0  0
 EKM  CONST_49  H13  C15  C16  C11   180.00   0.0  0
 EKM  CONST_50  H11  C13  C12  C11   180.00   0.0  0
 EKM  CONST_51  H12  C14  C13  C12   180.00   0.0  0
 EKM  CONST_52  H10  C12  C13  C14   180.00   0.0  0
 EKM  CONST_53  H18  C21  C20  C19   180.00   0.0  0
 EKM  CONST_54  H5   C04  C05  C19   180.00   0.0  0
 EKM  CONST_55  H20  C23  C24  C19   180.00   0.0  0
 EKM  CONST_56  H19  C22  C21  C20   180.00   0.0  0
 EKM  Var_01    C07  C06  C05  C04    30.86  30.0  2
 EKM  Var_02    N17  C09  C08  C07    78.01  30.0  2
 EKM  Var_03    H1   C01  N02  C03  -119.69  30.0  2
 EKM  Var_04    H14  C18  N17  C09  -114.45  30.0  2
 EKM  Var_05    C08  C07  C06  C05  -178.60   0.0  2
 EKM  Var_06    C09  C08  C07  C06   103.55  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
 EKM  plan-1  C08  0.020
 EKM  plan-1  C09  0.020
 EKM  plan-1  C11  0.020
 EKM  plan-1  C12  0.020
 EKM  plan-1  C13  0.020
 EKM  plan-1  C14  0.020
 EKM  plan-1  C15  0.020
 EKM  plan-1  C16  0.020
 EKM  plan-1  N17  0.020
 EKM  plan-1  S10  0.020
 EKM  plan-1  H10  0.020
 EKM  plan-1  H11  0.020
 EKM  plan-1  H12  0.020
 EKM  plan-1  H13  0.020
 EKM  plan-1  C18  0.020
 EKM  plan-2  C01  0.020
 EKM  plan-2  C03  0.020
 EKM  plan-2  C04  0.020
 EKM  plan-2  C05  0.020
 EKM  plan-2  C06  0.020
 EKM  plan-2  C19  0.020
 EKM  plan-2  C20  0.020
 EKM  plan-2  C21  0.020
 EKM  plan-2  C22  0.020
 EKM  plan-2  C23  0.020
 EKM  plan-2  C24  0.020
 EKM  plan-2  N02  0.020
 EKM  plan-2  H4   0.020
 EKM  plan-2  H5   0.020
 EKM  plan-2  H17  0.020
 EKM  plan-2  H18  0.020
 EKM  plan-2  H19  0.020
 EKM  plan-2  H20  0.020
 EKM  plan-3  C05  0.020
 EKM  plan-3  C06  0.020
 EKM  plan-3  C07  0.020
 EKM  plan-3  C08  0.020
 EKM  plan-3  H6   0.020
 EKM  plan-3  H7   0.020

