# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 03:49:07 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 HZG  HZG  1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium  ligand  45  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HZG
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
 HZG  C10  C  CR16  0   0.070  -2.8051  -2.1173  -0.8331
 HZG  C12  C  CH3   0  -0.562  -4.4215  -2.0069   0.9387
 HZG  C01  C  CH3   0  -0.775   0.0839  -3.4064   0.9079
 HZG  C02  C  C     0   0.378   0.4369  -1.9866   0.6107
 HZG  C04  C  CH2   0  -0.484   1.3348  -1.7923  -0.6059
 HZG  C06  C  CR5   0   0.209   1.0357   0.4721  -1.4862
 HZG  C07  C  CH2   0  -0.683  -0.1988   0.1870  -2.2810
 HZG  C08  C  CR6   0   0.286  -1.3600  -0.3177  -1.4597
 HZG  C09  C  CR16  0  -0.456  -1.7909  -1.6068  -1.6337
 HZG  C13  C  CR66  0   0.392  -3.0432  -0.0737   0.2931
 HZG  C14  C  CR16  0  -0.291  -3.7004   0.6981   1.2637
 HZG  C15  C  CR16  0  -0.235  -3.3605   2.0159   1.4219
 HZG  C16  C  CR16  0  -0.220  -2.3724   2.6066   0.6188
 HZG  C17  C  CR16  0  -0.317  -1.7194   1.8620  -0.3233
 HZG  C18  C  CR66  0   0.085  -2.0233   0.4971  -0.5089
 HZG  C20  C  CR56  0  -0.288   2.9915   1.4754  -0.4161
 HZG  C21  C  CR16  0  -0.255   4.0457   2.2095   0.1124
 HZG  C22  C  CR16  0  -0.246   4.9140   1.5508   0.9592
 HZG  C23  C  CR16  0  -0.239   4.7350   0.1979   1.2708
 HZG  C24  C  CR16  0  -0.285   3.6901  -0.5327   0.7427
 HZG  C25  C  CR56  0   0.565   2.8168   0.1285  -0.1136
 HZG  N05  N  NR5   1  -0.477   1.7100  -0.4016  -0.7667
 HZG  N11  N  NR6   1  -0.491  -3.3848  -1.3922   0.1034
 HZG  O03  O  O     0  -0.352   0.0704  -1.0363   1.2526
 HZG  S19  S  S2    0   0.414   1.7421   2.0102  -1.4801
 HZG  H1   H  HCR6  0   0.368  -3.1390  -3.1382  -0.9439
 HZG  H2   H  HCH3  0   0.302  -5.3665  -1.4917   0.7895
 HZG  H3   H  HCH3  0   0.302  -4.5303  -3.0459   0.6502
 HZG  H4   H  HCH3  0   0.300  -4.1295  -1.9545   1.9839
 HZG  H5   H  HCH3  0   0.272  -0.2210  -3.9372   0.0049
 HZG  H6   H  HCH3  0   0.300   0.9671  -3.9235   1.2905
 HZG  H7   H  HCH3  0   0.283  -0.7055  -3.4646   1.6532
 HZG  H8   H  HCH2  0   0.356   2.2387  -2.3970  -0.5215
 HZG  H9   H  HCH2  0   0.347   0.8463  -2.1502  -1.5109
 HZG  H10  H  HCH2  0   0.361  -0.4845   1.0927  -2.8190
 HZG  H11  H  HCH2  0   0.376   0.0507  -0.5460  -3.0528
 HZG  H12  H  HCR6  0   0.335  -1.3546  -2.2616  -2.3742
 HZG  H13  H  HCR6  0   0.319  -4.4754   0.2728   1.8828
 HZG  H14  H  HCR6  0   0.297  -3.8706   2.6087   2.1680
 HZG  H15  H  HCR6  0   0.293  -2.1313   3.6528   0.7425
 HZG  H16  H  HCR6  0   0.264  -0.9809   2.3439  -0.9456
 HZG  H17  H  HCR6  0   0.300   4.1771   3.2545  -0.1307
 HZG  H18  H  HCR6  0   0.290   5.7446   2.0908   1.3916
 HZG  H19  H  HCR6  0   0.291   5.4289  -0.2889   1.9414
 HZG  H20  H  HCR6  0   0.299   3.5678  -1.5755   0.9998

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
 HZG  C01  C02  single    1.493  0.020  1.493
 HZG  O03  C02  double    1.204  0.020  1.204
 HZG  C22  C23  aromatic  1.400  0.020  1.400
 HZG  C22  C21  aromatic  1.380  0.020  1.380
 HZG  C23  C24  aromatic  1.380  0.020  1.380
 HZG  C02  C04  single    1.525  0.020  1.525
 HZG  C21  C20  aromatic  1.389  0.020  1.389
 HZG  C24  C25  aromatic  1.390  0.020  1.390
 HZG  C20  C25  aromatic  1.392  0.020  1.392
 HZG  C20  S19  aromatic  1.726  0.020  1.726
 HZG  C25  N05  aromatic  1.390  0.020  1.390
 HZG  C16  C17  aromatic  1.367  0.020  1.367
 HZG  C16  C15  aromatic  1.404  0.020  1.404
 HZG  S19  C06  aromatic  1.693  0.020  1.693
 HZG  N05  C04  single    1.449  0.020  1.449
 HZG  N05  C06  aromatic  1.317  0.020  1.317
 HZG  C17  C18  aromatic  1.411  0.020  1.411
 HZG  C15  C14  aromatic  1.370  0.020  1.370
 HZG  C06  C07  single    1.496  0.020  1.496
 HZG  C18  C08  aromatic  1.417  0.020  1.417
 HZG  C18  C13  aromatic  1.418  0.020  1.418
 HZG  C07  C08  single    1.509  0.020  1.509
 HZG  C14  C13  aromatic  1.403  0.020  1.403
 HZG  C08  C09  aromatic  1.370  0.020  1.370
 HZG  C13  N11  aromatic  1.375  0.020  1.375
 HZG  C09  C10  aromatic  1.389  0.020  1.389
 HZG  N11  C10  aromatic  1.319  0.020  1.319
 HZG  N11  C12  single    1.466  0.020  1.466
 HZG  C10  H1   single    0.930  0.020  1.080
 HZG  C12  H2   single    0.970  0.020  1.090
 HZG  C12  H3   single    0.970  0.020  1.090
 HZG  C12  H4   single    0.970  0.020  1.090
 HZG  C01  H5   single    0.970  0.020  1.090
 HZG  C01  H6   single    0.970  0.020  1.090
 HZG  C01  H7   single    0.970  0.020  1.090
 HZG  C04  H8   single    0.970  0.020  1.090
 HZG  C04  H9   single    0.970  0.020  1.090
 HZG  C07  H10  single    0.970  0.020  1.090
 HZG  C07  H11  single    0.970  0.020  1.090
 HZG  C09  H12  single    0.930  0.020  1.080
 HZG  C14  H13  single    0.930  0.020  1.080
 HZG  C15  H14  single    0.930  0.020  1.080
 HZG  C16  H15  single    0.930  0.020  1.080
 HZG  C17  H16  single    0.930  0.020  1.080
 HZG  C21  H17  single    0.930  0.020  1.080
 HZG  C22  H18  single    0.930  0.020  1.080
 HZG  C23  H19  single    0.930  0.020  1.080
 HZG  C24  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
 HZG  H1   C10  N11  117.19  3.000
 HZG  H1   C10  C09  120.93  3.000
 HZG  N11  C10  C09  121.88  3.000
 HZG  H4   C12  H3   109.23  3.000
 HZG  H4   C12  H2   110.05  3.000
 HZG  H3   C12  H2   109.31  3.000
 HZG  H4   C12  N11  109.74  3.000
 HZG  H3   C12  N11  108.74  3.000
 HZG  H2   C12  N11  109.74  3.000
 HZG  H7   C01  H6   108.76  3.000
 HZG  H7   C01  H5   109.78  3.000
 HZG  H6   C01  H5   106.59  3.000
 HZG  H7   C01  C02  111.04  3.000
 HZG  H6   C01  C02  109.19  3.000
 HZG  H5   C01  C02  111.35  3.000
 HZG  O03  C02  C04  120.27  3.000
 HZG  C04  C02  C01  114.79  3.000
 HZG  O03  C02  C01  124.93  3.000
 HZG  H9   C04  H8   104.71  3.000
 HZG  H9   C04  N05  109.84  3.000
 HZG  H8   C04  N05  109.03  3.000
 HZG  H9   C04  C02  110.92  3.000
 HZG  H8   C04  C02  110.83  3.000
 HZG  N05  C04  C02  111.30  3.000
 HZG  S19  C06  N05  112.77  3.000
 HZG  N05  C06  C07  125.89  3.000
 HZG  S19  C06  C07  121.30  3.000
 HZG  H11  C07  H10  105.55  3.000
 HZG  H11  C07  C08  109.61  3.000
 HZG  H10  C07  C08  110.14  3.000
 HZG  H11  C07  C06  108.34  3.000
 HZG  H10  C07  C06  108.65  3.000
 HZG  C08  C07  C06  114.18  3.000
 HZG  C18  C08  C09  118.62  3.000
 HZG  C09  C08  C07  119.17  3.000
 HZG  C18  C08  C07  122.21  3.000
 HZG  H12  C09  C08  122.01  3.000
 HZG  H12  C09  C10  117.84  3.000
 HZG  C08  C09  C10  120.14  3.000
 HZG  N11  C13  C18  119.13  3.000
 HZG  N11  C13  C14  120.42  3.000
 HZG  C18  C13  C14  120.45  3.000
 HZG  H13  C14  C15  119.40  3.000
 HZG  H13  C14  C13  121.08  3.000
 HZG  C15  C14  C13  119.51  3.000
 HZG  H14  C15  C16  119.76  3.000
 HZG  H14  C15  C14  119.35  3.000
 HZG  C16  C15  C14  120.89  3.000
 HZG  H15  C16  C17  119.97  3.000
 HZG  H15  C16  C15  119.93  3.000
 HZG  C17  C16  C15  120.09  3.000
 HZG  H16  C17  C18  120.24  3.000
 HZG  H16  C17  C16  118.76  3.000
 HZG  C18  C17  C16  120.99  3.000
 HZG  C17  C18  C13  118.05  3.000
 HZG  C13  C18  C08  119.00  3.000
 HZG  C17  C18  C08  122.95  3.000
 HZG  S19  C20  C25  110.06  3.000
 HZG  S19  C20  C21  128.33  3.000
 HZG  C25  C20  C21  121.61  3.000
 HZG  H17  C21  C22  121.53  3.000
 HZG  H17  C21  C20  121.17  3.000
 HZG  C22  C21  C20  117.30  3.000
 HZG  H18  C22  C23  119.47  3.000
 HZG  H18  C22  C21  119.37  3.000
 HZG  C23  C22  C21  121.16  3.000
 HZG  H19  C23  C24  119.02  3.000
 HZG  H19  C23  C22  119.43  3.000
 HZG  C24  C23  C22  121.55  3.000
 HZG  H20  C24  C25  122.29  3.000
 HZG  H20  C24  C23  120.36  3.000
 HZG  C25  C24  C23  117.35  3.000
 HZG  N05  C25  C24  127.45  3.000
 HZG  N05  C25  C20  111.52  3.000
 HZG  C24  C25  C20  121.02  3.000
 HZG  C25  N05  C06  114.28  3.000
 HZG  C06  N05  C04  124.36  3.000
 HZG  C25  N05  C04  121.32  3.000
 HZG  C13  N11  C12  119.93  3.000
 HZG  C12  N11  C10  119.00  3.000
 HZG  C13  N11  C10  121.07  3.000
 HZG  C20  S19  C06   91.30  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
 HZG  CONST_01  C18  C08  C09  C10     0.00   0.0  0
 HZG  CONST_02  C18  C13  N11  C10     0.00   0.0  0
 HZG  CONST_03  C14  C13  N11  C10   180.00   0.0  0
 HZG  CONST_04  C21  C20  S19  C06   180.00   0.0  0
 HZG  CONST_05  C25  C20  S19  C06     0.00   0.0  0
 HZG  CONST_06  C24  C25  N05  C06   180.00   0.0  0
 HZG  CONST_07  C20  C25  N05  C06     0.00   0.0  0
 HZG  CONST_08  C16  C17  C18  C08   180.00   0.0  0
 HZG  CONST_09  C14  C13  C18  C08   180.00   0.0  0
 HZG  CONST_10  N11  C13  C18  C08     0.00   0.0  0
 HZG  CONST_11  N11  C10  C09  C08     0.00   0.0  0
 HZG  CONST_12  C17  C18  C08  C09   180.00   0.0  0
 HZG  CONST_13  C13  C18  C08  C09     0.00   0.0  0
 HZG  CONST_14  C13  N11  C10  C09     0.00   0.0  0
 HZG  CONST_15  C16  C17  C18  C13     0.00   0.0  0
 HZG  CONST_16  C16  C15  C14  C13     0.00   0.0  0
 HZG  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 HZG  CONST_18  C17  C18  C13  C14     0.00   0.0  0
 HZG  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 HZG  CONST_20  C18  C13  C14  C15     0.00   0.0  0
 HZG  CONST_21  N11  C13  C14  C15   180.00   0.0  0
 HZG  CONST_22  N11  C13  C18  C17   180.00   0.0  0
 HZG  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 HZG  CONST_24  C23  C24  C25  C20     0.00   0.0  0
 HZG  CONST_25  N05  C06  S19  C20     0.00   0.0  0
 HZG  CONST_26  C24  C23  C22  C21     0.00   0.0  0
 HZG  CONST_27  C24  C25  C20  C21     0.00   0.0  0
 HZG  CONST_28  N05  C25  C20  C21   180.00   0.0  0
 HZG  CONST_29  C25  C24  C23  C22     0.00   0.0  0
 HZG  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 HZG  CONST_31  S19  C20  C21  C22   180.00   0.0  0
 HZG  CONST_32  N05  C25  C24  C23   180.00   0.0  0
 HZG  CONST_33  S19  C20  C25  C24   180.00   0.0  0
 HZG  CONST_34  S19  C06  N05  C25     0.00   0.0  0
 HZG  CONST_35  S19  C20  C25  N05     0.00   0.0  0
 HZG  CONST_36  C07  C08  C09  C10   180.00   0.0  0
 HZG  CONST_37  C18  C13  N11  C12   180.00   0.0  0
 HZG  CONST_38  C14  C13  N11  C12     0.00   0.0  0
 HZG  CONST_39  C09  C10  N11  C12   180.00   0.0  0
 HZG  CONST_40  C24  C25  N05  C04     0.00   0.0  0
 HZG  CONST_41  C20  C25  N05  C04   180.00   0.0  0
 HZG  CONST_42  S19  C06  N05  C04   180.00   0.0  0
 HZG  CONST_43  C20  S19  C06  C07   180.00   0.0  0
 HZG  CONST_44  C25  N05  C06  C07   180.00   0.0  0
 HZG  CONST_45  C17  C18  C08  C07     0.00   0.0  0
 HZG  CONST_46  C13  C18  C08  C07   180.00   0.0  0
 HZG  CONST_47  H16  C17  C18  C08     0.00   0.0  0
 HZG  CONST_48  H1   C10  C09  C08   180.00   0.0  0
 HZG  CONST_49  H14  C15  C14  C13   180.00   0.0  0
 HZG  CONST_50  H15  C16  C15  C14   180.00   0.0  0
 HZG  CONST_51  H13  C14  C15  C16   180.00   0.0  0
 HZG  CONST_52  H12  C09  C08  C18   180.00   0.0  0
 HZG  CONST_53  H18  C22  C21  C20   180.00   0.0  0
 HZG  CONST_54  H20  C24  C25  C20   180.00   0.0  0
 HZG  CONST_55  H19  C23  C22  C21   180.00   0.0  0
 HZG  CONST_56  H17  C21  C22  C23   180.00   0.0  0
 HZG  Var_01    C18  C08  C07  C06    67.28  30.0  2
 HZG  Var_02    S19  C06  C07  C08  -121.76  30.0  2
 HZG  Var_03    C25  N05  C04  C02    86.66  30.0  3
 HZG  Var_04    H2   C12  N11  C10  -117.63  30.0  2
 HZG  Var_05    N05  C04  C02  C01  -175.76  30.0  3
 HZG  Var_06    H5   C01  C02  C04   -46.07  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
 HZG  plan-1  C04  0.020
 HZG  plan-1  C06  0.020
 HZG  plan-1  C07  0.020
 HZG  plan-1  C20  0.020
 HZG  plan-1  C21  0.020
 HZG  plan-1  C22  0.020
 HZG  plan-1  C23  0.020
 HZG  plan-1  C24  0.020
 HZG  plan-1  C25  0.020
 HZG  plan-1  N05  0.020
 HZG  plan-1  S19  0.020
 HZG  plan-1  H17  0.020
 HZG  plan-1  H18  0.020
 HZG  plan-1  H19  0.020
 HZG  plan-1  H20  0.020
 HZG  plan-2  C10  0.020
 HZG  plan-2  C12  0.020
 HZG  plan-2  C07  0.020
 HZG  plan-2  C08  0.020
 HZG  plan-2  C09  0.020
 HZG  plan-2  C13  0.020
 HZG  plan-2  C14  0.020
 HZG  plan-2  C15  0.020
 HZG  plan-2  C16  0.020
 HZG  plan-2  C17  0.020
 HZG  plan-2  C18  0.020
 HZG  plan-2  N11  0.020
 HZG  plan-2  H1   0.020
 HZG  plan-2  H12  0.020
 HZG  plan-2  H13  0.020
 HZG  plan-2  H14  0.020
 HZG  plan-2  H15  0.020
 HZG  plan-2  H16  0.020
 HZG  plan-3  C01  0.020
 HZG  plan-3  C02  0.020
 HZG  plan-3  C04  0.020
 HZG  plan-3  O03  0.020

