# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 06:51:32 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cn1)c2cc(CNc3ccc(cc3)[S](=O)(=O)Nc4sc(C)nn4)cc(c2)C(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
 4EL  4EL  '3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid'  ligand  55  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4EL
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
 4EL  C10  C  CR16   0  -0.361  -3.3404  -0.3161  -0.4882
 4EL  C15  C  CR16   0  -0.338   1.4625   0.7745   1.4279
 4EL  C17  C  CR6    0  -0.257   3.3479   1.7024   0.2737
 4EL  C24  C  CR5    0   0.354   6.2713   0.2397   0.0731
 4EL  C01  C  CH3    0  -0.417  -8.5603   4.2610  -0.6036
 4EL  C03  C  C      0   0.528  -7.6385   2.2287   0.1745
 4EL  C04  C  C1     0  -0.382  -7.6939   1.1415   1.0556
 4EL  C05  C  C1     0  -0.189  -6.7174   0.1795   0.9504
 4EL  C06  C  C      0  -0.023  -5.7062   0.2990  -0.0133
 4EL  C07  C  C1     0  -0.100  -5.7691   1.4164  -0.8320
 4EL  N08  N  N      0  -0.458  -6.7054   2.3580  -0.7434
 4EL  C09  C  CR6    0   0.131  -4.6380  -0.7051  -0.1626
 4EL  C11  C  CR6    0   0.111  -2.3318  -1.2591  -0.6532
 4EL  C12  C  CH2    0  -0.344  -0.9351  -0.8067  -0.9797
 4EL  N13  N  NH1    0  -0.680  -0.3115  -0.2439   0.1983
 4EL  C14  C  CR6    0   0.419   0.8903   0.3698   0.2013
 4EL  C16  C  CR16   0  -0.215   2.6674   1.4297   1.4637
 4EL  C18  C  CR16   0  -0.191   2.8104   1.3011  -0.9438
 4EL  C19  C  CR16   0  -0.357   1.5990   0.6420  -0.9840
 4EL  O21  O  OS     0  -0.629   5.2388   2.9986  -0.9809
 4EL  O22  O  OS     0  -0.649   4.8936   3.4461   1.4665
 4EL  N23  N  NC1    0  -0.828   6.0094   1.3670   0.7995
 4EL  N25  N  N      0  -0.287   5.8223   0.0149  -1.1158
 4EL  N26  N  N      0  -0.243   6.2376  -1.1736  -1.6097
 4EL  C27  C  CR5    0   0.081   6.9921  -1.8435  -0.8122
 4EL  S29  S  S2     0   0.188   7.2693  -1.0272   0.7006
 4EL  C30  C  CR16   0  -0.360  -2.6216  -2.6044  -0.4733
 4EL  C31  C  CR6    0  -0.063  -3.9083  -3.0214  -0.1410
 4EL  C32  C  CR16   0  -0.377  -4.9034  -2.0644   0.0091
 4EL  C33  C  C      0   0.404  -4.2203  -4.5030   0.0464
 4EL  O34  O  OC    -1  -0.591  -5.3976  -4.7931   0.3309
 4EL  O35  O  O      0  -0.590  -3.2689  -5.2929  -0.1010
 4EL  H1   H  HCR6   0   0.250  -3.1051   0.7358  -0.6062
 4EL  H2   H  HCR6   0   0.273   0.9375   0.5728   2.3533
 4EL  H3   H  HCH3   0   0.270   8.6718  -3.1393  -1.0571
 4EL  H4   H  HCH3   0   0.270   7.2395  -3.9229  -0.3975
 4EL  H5   H  HCH3   0   0.272   7.2923  -3.4816  -2.1098
 4EL  H6   H  HCH3   0   0.229  -7.6469   4.8479  -0.4974
 4EL  H7   H  HCH3   0   0.229  -8.6523   3.9429  -1.6428
 4EL  H8   H  HCH3   0   0.246  -9.4152   4.8786  -0.3402
 4EL  H9   H  H      0   0.275  -8.4769   1.0710   1.7982
 4EL  H10  H  H      0   0.269  -6.7258  -0.6642   1.6290
 4EL  H11  H  H      0   0.260  -5.0359   1.5572  -1.6193
 4EL  H12  H  HCH2   0   0.252  -0.3508  -1.6455  -1.3746
 4EL  H13  H  HCH2   0   0.255  -0.9731  -0.0489  -1.7668
 4EL  H14  H  HNH1   0   0.398  -0.6904  -0.5208   1.0895
 4EL  H15  H  HCR6   0   0.283   3.0740   1.7291   2.4209
 4EL  H16  H  HCR6   0   0.278   3.3329   1.4969  -1.8689
 4EL  H17  H  HCR6   0   0.281   1.2079   0.3400  -1.9453
 4EL  H18  H  HNC1   0   0.445   6.2852   1.4016   1.7723
 4EL  H19  H  HCR6   0   0.243  -1.8390  -3.3433  -0.5909
 4EL  H20  H  HCR6   0   0.244  -5.9078  -2.3928   0.2446
 4EL  O02  O  O2     0  -0.473  -8.5885   3.1580   0.2903
 4EL  C28  C  CH3    0  -0.720   7.5837  -3.1720  -1.1085
 4EL  S20  S  S      0   1.380   4.8775   2.5301   0.3403

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
 4EL  O35  C33  deloc     1.245  0.020  1.245
 4EL  C12  C11  single    1.504  0.020  1.504
 4EL  C12  N13  single    1.447  0.020  1.447
 4EL  C33  C31  single    1.526  0.020  1.526
 4EL  C33  O34  deloc     1.245  0.020  1.245
 4EL  C30  C11  aromatic  1.388  0.020  1.388
 4EL  C30  C31  aromatic  1.393  0.020  1.393
 4EL  C11  C10  aromatic  1.391  0.020  1.391
 4EL  C31  C32  aromatic  1.389  0.020  1.389
 4EL  N13  C14  single    1.349  0.020  1.349
 4EL  C10  C09  aromatic  1.393  0.020  1.393
 4EL  C32  C09  aromatic  1.396  0.020  1.396
 4EL  C09  C06  single    1.474  0.020  1.474
 4EL  C07  C06  aromatic  1.387  0.020  1.387
 4EL  C07  N08  aromatic  1.331  0.020  1.331
 4EL  C06  C05  aromatic  1.402  0.020  1.402
 4EL  N08  C03  aromatic  1.315  0.020  1.315
 4EL  C14  C15  aromatic  1.413  0.020  1.413
 4EL  C14  C19  aromatic  1.408  0.020  1.408
 4EL  C05  C04  aromatic  1.375  0.020  1.375
 4EL  C03  C04  aromatic  1.401  0.020  1.401
 4EL  C03  O02  single    1.334  0.020  1.334
 4EL  C15  C16  aromatic  1.372  0.020  1.372
 4EL  O02  C01  single    1.420  0.020  1.420
 4EL  C19  C18  aromatic  1.380  0.020  1.380
 4EL  C16  C17  aromatic  1.398  0.020  1.398
 4EL  C18  C17  aromatic  1.390  0.020  1.390
 4EL  C17  S20  single    1.740  0.020  1.740
 4EL  C28  C27  single    1.484  0.020  1.484
 4EL  N26  C27  aromatic  1.286  0.020  1.286
 4EL  N26  N25  aromatic  1.352  0.020  1.352
 4EL  C27  S29  aromatic  1.741  0.020  1.741
 4EL  N25  C24  aromatic  1.291  0.020  1.291
 4EL  S20  O21  double    1.448  0.020  1.448
 4EL  S20  N23  single    1.687  0.020  1.687
 4EL  S20  O22  double    1.452  0.020  1.452
 4EL  S29  C24  aromatic  1.730  0.020  1.730
 4EL  C24  N23  single    1.366  0.020  1.366
 4EL  C10  H1   single    0.930  0.020  1.080
 4EL  C15  H2   single    0.930  0.020  1.080
 4EL  C28  H3   single    0.970  0.020  1.090
 4EL  C28  H4   single    0.970  0.020  1.090
 4EL  C28  H5   single    0.970  0.020  1.090
 4EL  C01  H6   single    0.970  0.020  1.090
 4EL  C01  H7   single    0.970  0.020  1.090
 4EL  C01  H8   single    0.970  0.020  1.090
 4EL  C04  H9   single    0.930  0.020  1.080
 4EL  C05  H10  single    0.930  0.020  1.080
 4EL  C07  H11  single    0.930  0.020  1.080
 4EL  C12  H12  single    0.970  0.020  1.090
 4EL  C12  H13  single    0.970  0.020  1.090
 4EL  N13  H14  single    0.860  0.020  1.020
 4EL  C16  H15  single    0.930  0.020  1.080
 4EL  C18  H16  single    0.930  0.020  1.080
 4EL  C19  H17  single    0.930  0.020  1.080
 4EL  N23  H18  single    0.860  0.020  1.020
 4EL  C30  H19  single    0.930  0.020  1.080
 4EL  C32  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
 4EL  H1   C10  C11  119.18  3.000
 4EL  H1   C10  C09  119.89  3.000
 4EL  C11  C10  C09  120.92  3.000
 4EL  H2   C15  C16  119.50  3.000
 4EL  H2   C15  C14  119.49  3.000
 4EL  C16  C15  C14  121.01  3.000
 4EL  S20  C17  C18  120.71  3.000
 4EL  S20  C17  C16  119.22  3.000
 4EL  C18  C17  C16  120.07  3.000
 4EL  S29  C24  N25  114.02  3.000
 4EL  S29  C24  N23  121.45  3.000
 4EL  N25  C24  N23  124.52  3.000
 4EL  H8   C01  H7   109.28  3.000
 4EL  H8   C01  H6   109.23  3.000
 4EL  H7   C01  H6   108.69  3.000
 4EL  H8   C01  O02  105.85  3.000
 4EL  H7   C01  O02  111.81  3.000
 4EL  H6   C01  O02  111.91  3.000
 4EL  N08  C03  C04  122.91  3.000
 4EL  C04  C03  O02  117.26  3.000
 4EL  N08  C03  O02  119.83  3.000
 4EL  H9   C04  C05  121.41  3.000
 4EL  H9   C04  C03  120.75  3.000
 4EL  C05  C04  C03  117.84  3.000
 4EL  H10  C05  C06  120.19  3.000
 4EL  H10  C05  C04  119.45  3.000
 4EL  C06  C05  C04  120.35  3.000
 4EL  C09  C06  C07  121.48  3.000
 4EL  C07  C06  C05  116.22  3.000
 4EL  C09  C06  C05  122.30  3.000
 4EL  H11  C07  N08  115.59  3.000
 4EL  H11  C07  C06  120.15  3.000
 4EL  N08  C07  C06  124.24  3.000
 4EL  C07  N08  C03  118.43  3.000
 4EL  C32  C09  C06  120.89  3.000
 4EL  C06  C09  C10  120.57  3.000
 4EL  C32  C09  C10  118.54  3.000
 4EL  C30  C11  C12  120.91  3.000
 4EL  C30  C11  C10  119.37  3.000
 4EL  C12  C11  C10  119.69  3.000
 4EL  H13  C12  H12  106.84  3.000
 4EL  H13  C12  N13  109.36  3.000
 4EL  H12  C12  N13  111.18  3.000
 4EL  H13  C12  C11  109.42  3.000
 4EL  H12  C12  C11  110.07  3.000
 4EL  N13  C12  C11  109.91  3.000
 4EL  H14  N13  C14  117.26  3.000
 4EL  H14  N13  C12  116.83  3.000
 4EL  C14  N13  C12  124.24  3.000
 4EL  C19  C14  N13  122.31  3.000
 4EL  C19  C14  C15  118.15  3.000
 4EL  N13  C14  C15  119.54  3.000
 4EL  H15  C16  C17  121.07  3.000
 4EL  H15  C16  C15  119.03  3.000
 4EL  C17  C16  C15  119.90  3.000
 4EL  H16  C18  C19  119.09  3.000
 4EL  H16  C18  C17  120.71  3.000
 4EL  C19  C18  C17  120.20  3.000
 4EL  H17  C19  C18  118.50  3.000
 4EL  H17  C19  C14  120.84  3.000
 4EL  C18  C19  C14  120.66  3.000
 4EL  H18  N23  S20  114.90  3.000
 4EL  H18  N23  C24  119.15  3.000
 4EL  S20  N23  C24  123.56  3.000
 4EL  N26  N25  C24  112.50  3.000
 4EL  C27  N26  N25  114.30  3.000
 4EL  S29  C27  N26  112.82  3.000
 4EL  S29  C27  C28  121.98  3.000
 4EL  N26  C27  C28  125.20  3.000
 4EL  C27  S29  C24   86.35  3.000
 4EL  H19  C30  C31  119.30  3.000
 4EL  H19  C30  C11  119.76  3.000
 4EL  C31  C30  C11  120.94  3.000
 4EL  C33  C31  C32  120.63  3.000
 4EL  C32  C31  C30  118.78  3.000
 4EL  C33  C31  C30  120.59  3.000
 4EL  H20  C32  C31  118.64  3.000
 4EL  H20  C32  C09  119.91  3.000
 4EL  C31  C32  C09  121.44  3.000
 4EL  O35  C33  O34  126.97  3.000
 4EL  O34  C33  C31  116.59  3.000
 4EL  O35  C33  C31  116.44  3.000
 4EL  C03  O02  C01  118.19  3.000
 4EL  H5   C28  H4   108.65  3.000
 4EL  H5   C28  H3   108.62  3.000
 4EL  H4   C28  H3   107.77  3.000
 4EL  H5   C28  C27  109.37  3.000
 4EL  H4   C28  C27  111.14  3.000
 4EL  H3   C28  C27  111.21  3.000
 4EL  N23  S20  O22  102.50  3.000
 4EL  O22  S20  O21  120.07  3.000
 4EL  N23  S20  O21  107.71  3.000
 4EL  O22  S20  C17  109.84  3.000
 4EL  N23  S20  C17  105.80  3.000
 4EL  O21  S20  C17  109.78  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
 4EL  CONST_01  C31  C30  C11  C10     0.00   0.0  0
 4EL  CONST_02  C31  C32  C09  C10     0.00   0.0  0
 4EL  CONST_05  C18  C19  C14  C15     0.00   0.0  0
 4EL  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 4EL  CONST_07  C14  C15  C16  C17     0.00   0.0  0
 4EL  CONST_08  C14  C19  C18  C17     0.00   0.0  0
 4EL  CONST_09  C27  N26  N25  C24     0.00   0.0  0
 4EL  CONST_10  N26  C27  S29  C24     0.00   0.0  0
 4EL  CONST_11  C06  C07  N08  C03     0.00   0.0  0
 4EL  CONST_12  C06  C05  C04  C03     0.00   0.0  0
 4EL  CONST_13  C09  C06  C05  C04   180.00   0.0  0
 4EL  CONST_14  C07  C06  C05  C04     0.00   0.0  0
 4EL  CONST_15  C07  N08  C03  C04     0.00   0.0  0
 4EL  CONST_17  N08  C07  C06  C05     0.00   0.0  0
 4EL  CONST_18  N08  C03  C04  C05     0.00   0.0  0
 4EL  CONST_19  C11  C10  C09  C06   180.00   0.0  0
 4EL  CONST_20  C31  C32  C09  C06   180.00   0.0  0
 4EL  CONST_22  C09  C06  C07  N08   180.00   0.0  0
 4EL  CONST_23  C30  C11  C10  C09     0.00   0.0  0
 4EL  CONST_24  C30  C31  C32  C09     0.00   0.0  0
 4EL  CONST_25  C32  C31  C30  C11     0.00   0.0  0
 4EL  CONST_26  C32  C09  C10  C11     0.00   0.0  0
 4EL  CONST_27  C19  C14  C15  C16     0.00   0.0  0
 4EL  CONST_28  C19  C18  C17  C16     0.00   0.0  0
 4EL  CONST_29  S29  C27  N26  N25     0.00   0.0  0
 4EL  CONST_30  C27  S29  C24  N25     0.00   0.0  0
 4EL  CONST_31  S29  C24  N25  N26     0.00   0.0  0
 4EL  CONST_32  S20  C17  C16  C15   180.00   0.0  0
 4EL  CONST_33  C28  C27  S29  C24   180.00   0.0  0
 4EL  CONST_34  N25  N26  C27  C28   180.00   0.0  0
 4EL  CONST_35  C07  N08  C03  O02   180.00   0.0  0
 4EL  CONST_36  C05  C04  C03  O02   180.00   0.0  0
 4EL  CONST_37  C12  C11  C10  C09   180.00   0.0  0
 4EL  CONST_38  C33  C31  C32  C09   180.00   0.0  0
 4EL  CONST_39  C33  C31  C30  C11   180.00   0.0  0
 4EL  CONST_40  C31  C30  C11  C12   180.00   0.0  0
 4EL  CONST_41  C16  C15  C14  N13   180.00   0.0  0
 4EL  CONST_42  C18  C19  C14  N13   180.00   0.0  0
 4EL  CONST_43  S20  C17  C18  C19   180.00   0.0  0
 4EL  CONST_44  N26  N25  C24  N23   180.00   0.0  0
 4EL  CONST_45  C27  S29  C24  N23   180.00   0.0  0
 4EL  CONST_46  H19  C30  C11  C10   180.00   0.0  0
 4EL  CONST_47  H20  C32  C09  C10   180.00   0.0  0
 4EL  CONST_48  H17  C19  C14  C15   180.00   0.0  0
 4EL  CONST_49  H2   C15  C16  C17   180.00   0.0  0
 4EL  CONST_50  H11  C07  N08  C03   180.00   0.0  0
 4EL  CONST_51  H10  C05  C04  C03   180.00   0.0  0
 4EL  CONST_52  H1   C10  C09  C06     0.00   0.0  0
 4EL  CONST_53  H9   C04  C05  C06   180.00   0.0  0
 4EL  CONST_54  H15  C16  C15  C14   180.00   0.0  0
 4EL  CONST_55  H16  C18  C19  C14   180.00   0.0  0
 4EL  CONST_56  C12  N13  C14  C15   180.00   0.0  0
 4EL  CONST_57  C19  C14  N13  C12     0.00   0.0  0
 4EL  CONST_58  N25  C24  N23  S20     0.00   0.0  0
 4EL  CONST_59  S29  C24  N23  S20   180.00   0.0  0
 4EL  CONST_60  H14  N13  C14  C15     0.00   0.0  0
 4EL  CONST_61  H18  N23  C24  N25   180.00   0.0  0
 4EL  Var_01    N13  C12  C11  C10    74.63  30.0  2
 4EL  Var_02    C24  N23  S20  C17    60.51  30.0  3
 4EL  Var_03    N08  C03  O02  C01     0.54  30.0  2
 4EL  Var_04    C14  N13  C12  C11  -173.16  30.0  3
 4EL  Var_05    O21  S20  C17  C16  -165.90  30.0  2
 4EL  Var_06    O35  C33  C31  C30     0.67  30.0  2
 4EL  Var_07    H3   C28  C27  N26   120.87  30.0  2
 4EL  Var_08    H6   C01  O02  C03   -61.57  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
 4EL  plan-1  C24  0.020
 4EL  plan-1  N23  0.020
 4EL  plan-1  N25  0.020
 4EL  plan-1  N26  0.020
 4EL  plan-1  C27  0.020
 4EL  plan-1  S29  0.020
 4EL  plan-1  C28  0.020
 4EL  plan-2  C03  0.020
 4EL  plan-2  C04  0.020
 4EL  plan-2  C05  0.020
 4EL  plan-2  C06  0.020
 4EL  plan-2  C07  0.020
 4EL  plan-2  N08  0.020
 4EL  plan-2  C09  0.020
 4EL  plan-2  H9   0.020
 4EL  plan-2  H10  0.020
 4EL  plan-2  H11  0.020
 4EL  plan-2  O02  0.020
 4EL  plan-3  C15  0.020
 4EL  plan-3  C17  0.020
 4EL  plan-3  N13  0.020
 4EL  plan-3  C14  0.020
 4EL  plan-3  C16  0.020
 4EL  plan-3  C18  0.020
 4EL  plan-3  C19  0.020
 4EL  plan-3  H2   0.020
 4EL  plan-3  H15  0.020
 4EL  plan-3  H16  0.020
 4EL  plan-3  H17  0.020
 4EL  plan-3  S20  0.020
 4EL  plan-4  C10  0.020
 4EL  plan-4  C06  0.020
 4EL  plan-4  C09  0.020
 4EL  plan-4  C11  0.020
 4EL  plan-4  C12  0.020
 4EL  plan-4  C30  0.020
 4EL  plan-4  C31  0.020
 4EL  plan-4  C32  0.020
 4EL  plan-4  C33  0.020
 4EL  plan-4  H1   0.020
 4EL  plan-4  H19  0.020
 4EL  plan-4  H20  0.020
 4EL  plan-5  C12  0.020
 4EL  plan-5  N13  0.020
 4EL  plan-5  C14  0.020
 4EL  plan-5  H14  0.020
 4EL  plan-6  C24  0.020
 4EL  plan-6  N23  0.020
 4EL  plan-6  H18  0.020
 4EL  plan-6  S20  0.020
 4EL  plan-7  C31  0.020
 4EL  plan-7  C33  0.020
 4EL  plan-7  O34  0.020
 4EL  plan-7  O35  0.020

