# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 04:00:33 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[(2-{3-methyl-5-[(phenylsulfonyl)amino]phenoxy}ethyl)amino]pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N[S](=O)(=O)c2ccccc2)cc(OCCNc3cc[nH+]cc3)c1
#
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
 I48  I48  4-[(2-{3-methyl-5-[(phenylsulfonyl)amino]phenoxy}ethyl)amino]pyridinium  ligand  49  27  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I48
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
 I48  N1    N  NR16  1  -0.598  -7.5424  -1.7773  -0.8077
 I48  C2    C  CR16  0   0.074  -6.4279  -2.4593  -0.4856
 I48  C3    C  CR16  0  -0.427  -5.2783  -1.8050  -0.1775
 I48  C4    C  CR6   0   0.541  -5.2440  -0.3871  -0.1937
 I48  C5    C  CR16  0  -0.432  -6.4418   0.2860  -0.5373
 I48  C6    C  CR16  0   0.076  -7.5579  -0.4363  -0.8346
 I48  NA1   N  NH1   0  -0.661  -4.1255   0.2602   0.1054
 I48  CA2   C  CH2   0  -0.309  -3.9737   1.7006   0.0720
 I48  CA3   C  CH2   0  -0.231  -2.6046   2.1059   0.5611
 I48  OA4   O  O2    0  -0.481  -1.6502   1.5351  -0.3134
 I48  C21   C  CR6   0   0.412  -0.3359   1.6823  -0.0452
 I48  C22   C  CR16  0  -0.368   0.5320   1.0333  -0.9205
 I48  C23   C  CR6   0   0.295   1.8962   1.1294  -0.7099
 I48  C24   C  CR16  0  -0.341   2.4062   1.8724   0.3502
 I48  C25   C  CR6   0   0.121   1.5429   2.5392   1.2082
 I48  C26   C  CR16  0  -0.427   0.1661   2.4343   1.0118
 I48  C27   C  CH3   0  -0.722   2.0829   3.3760   2.3308
 I48  NB1   N  NC1   0  -0.804   2.7797   0.4529  -1.5931
 I48  SB2   S  S     0   1.354   2.9671  -1.1946  -1.4111
 I48  OBA   O  OS    0  -0.649   4.0037  -1.5725  -2.3548
 I48  OBB   O  OS    0  -0.639   1.6461  -1.7875  -1.4990
 I48  C31   C  CR6   0  -0.196   3.5667  -1.4277   0.2362
 I48  C32   C  CR16  0  -0.213   2.6541  -1.5476   1.2766
 I48  C33   C  CR16  0  -0.241   3.1290  -1.6649   2.5740
 I48  C34   C  CR16  0  -0.234   4.4953  -1.6625   2.8205
 I48  C35   C  CR16  0  -0.244   5.3964  -1.5422   1.7699
 I48  C36   C  CR16  0  -0.239   4.9365  -1.4196   0.4679
 I48  H1    H  HNR6  0   0.454  -8.3839  -2.2865  -1.0372
 I48  H2    H  HCR6  0   0.340  -6.5031  -3.5356  -0.4876
 I48  H3    H  HCR6  0   0.312  -4.3967  -2.3754   0.0786
 I48  H5    H  HCR6  0   0.317  -6.4996   1.3631  -0.5734
 I48  H6    H  HCR6  0   0.341  -8.4930   0.0297  -1.1043
 I48  HA1   H  HNH1  0   0.417  -3.3039  -0.2956   0.2897
 I48  HA21  H  HCH2  0   0.273  -4.7113   2.1736   0.7244
 I48  HA22  H  HCH2  0   0.269  -4.1399   2.0796  -0.9406
 I48  HA31  H  HCH2  0   0.248  -2.4522   1.7575   1.5886
 I48  HA32  H  HCH2  0   0.261  -2.5420   3.1981   0.5614
 I48  H22   H  HCR6  0   0.270   0.1378   0.4736  -1.7575
 I48  H24   H  HCR6  0   0.254   3.4771   1.9226   0.5076
 I48  H26   H  HCR6  0   0.277  -0.4959   2.9524   1.6936
 I48  H271  H  HCH3  0   0.253   2.2721   4.3972   1.9942
 I48  H272  H  HCH3  0   0.246   1.3829   3.4320   3.1635
 I48  H273  H  HCH3  0   0.247   3.0257   2.9789   2.7056
 I48  HB1   H  HNC1  0   0.419   3.6813   0.9082  -1.7010
 I48  H32   H  HCR6  0   0.284   1.5894  -1.5550   1.0881
 I48  H33   H  HCR6  0   0.273   2.4277  -1.7598   3.3917
 I48  H34   H  HCR6  0   0.273   4.8598  -1.7583   3.8347
 I48  H35   H  HCR6  0   0.274   6.4608  -1.5463   1.9613
 I48  H36   H  HCR6  0   0.285   5.6407  -1.3293  -0.3479

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
 I48  N1   C2    aromatic  1.346  0.020  1.346
 I48  N1   C6    aromatic  1.341  0.020  1.341
 I48  N1   H1    single    0.860  0.020  1.020
 I48  C2   C3    aromatic  1.358  0.020  1.358
 I48  C2   H2    single    0.930  0.020  1.080
 I48  C3   C4    aromatic  1.418  0.020  1.418
 I48  C3   H3    single    0.930  0.020  1.080
 I48  C4   C5    aromatic  1.416  0.020  1.416
 I48  C4   NA1   single    1.326  0.020  1.326
 I48  C5   C6    aromatic  1.362  0.020  1.362
 I48  C5   H5    single    0.930  0.020  1.080
 I48  C6   H6    single    0.930  0.020  1.080
 I48  NA1  CA2   single    1.449  0.020  1.449
 I48  NA1  HA1   single    0.860  0.020  1.020
 I48  CA2  CA3   single    1.509  0.020  1.509
 I48  CA2  HA21  single    0.970  0.020  1.090
 I48  CA2  HA22  single    0.970  0.020  1.090
 I48  CA3  OA4   single    1.415  0.020  1.415
 I48  CA3  HA31  single    0.970  0.020  1.090
 I48  CA3  HA32  single    0.970  0.020  1.090
 I48  OA4  C21   single    1.349  0.020  1.349
 I48  C21  C22   aromatic  1.393  0.020  1.393
 I48  C21  C26   aromatic  1.391  0.020  1.391
 I48  C22  C23   aromatic  1.384  0.020  1.384
 I48  C22  H22   single    0.930  0.020  1.080
 I48  C23  C24   aromatic  1.391  0.020  1.391
 I48  C23  NB1   single    1.421  0.020  1.421
 I48  C24  C25   aromatic  1.388  0.020  1.388
 I48  C24  H24   single    0.930  0.020  1.080
 I48  C25  C26   aromatic  1.395  0.020  1.395
 I48  C25  C27   single    1.501  0.020  1.501
 I48  C26  H26   single    0.930  0.020  1.080
 I48  C27  H271  single    0.970  0.020  1.090
 I48  C27  H272  single    0.970  0.020  1.090
 I48  C27  H273  single    0.970  0.020  1.090
 I48  NB1  SB2   single    1.668  0.020  1.668
 I48  NB1  HB1   single    0.890  0.020  1.040
 I48  SB2  OBA   double    1.452  0.020  1.452
 I48  SB2  OBB   double    1.451  0.020  1.451
 I48  SB2  C31   single    1.768  0.020  1.768
 I48  C31  C32   aromatic  1.389  0.020  1.389
 I48  C31  C36   aromatic  1.389  0.020  1.389
 I48  C32  C33   aromatic  1.387  0.020  1.387
 I48  C32  H32   single    0.930  0.020  1.080
 I48  C33  C34   aromatic  1.388  0.020  1.388
 I48  C33  H33   single    0.930  0.020  1.080
 I48  C34  C35   aromatic  1.389  0.020  1.389
 I48  C34  H34   single    0.930  0.020  1.080
 I48  C35  C36   aromatic  1.386  0.020  1.386
 I48  C35  H35   single    0.930  0.020  1.080
 I48  C36  H36   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
 I48  H1    N1   C6    119.33  3.000
 I48  H1    N1   C2    119.27  3.000
 I48  C6    N1   C2    121.40  3.000
 I48  H2    C2   C3    122.68  3.000
 I48  H2    C2   N1    116.57  3.000
 I48  C3    C2   N1    120.74  3.000
 I48  H3    C3   C4    120.69  3.000
 I48  H3    C3   C2    119.34  3.000
 I48  C4    C3   C2    119.97  3.000
 I48  NA1   C4   C5    122.40  3.000
 I48  NA1   C4   C3    120.38  3.000
 I48  C5    C4   C3    117.22  3.000
 I48  H5    C5   C6    118.55  3.000
 I48  H5    C5   C4    121.86  3.000
 I48  C6    C5   C4    119.59  3.000
 I48  H6    C6   C5    122.39  3.000
 I48  H6    C6   N1    116.53  3.000
 I48  C5    C6   N1    121.08  3.000
 I48  HA1   NA1  CA2   117.81  3.000
 I48  HA1   NA1  C4    117.32  3.000
 I48  CA2   NA1  C4    124.64  3.000
 I48  HA22  CA2  HA21  107.47  3.000
 I48  HA22  CA2  CA3   110.17  3.000
 I48  HA21  CA2  CA3   107.62  3.000
 I48  HA22  CA2  NA1   110.48  3.000
 I48  HA21  CA2  NA1   110.24  3.000
 I48  CA3   CA2  NA1   110.77  3.000
 I48  HA32  CA3  HA31  108.02  3.000
 I48  HA32  CA3  OA4   111.37  3.000
 I48  HA31  CA3  OA4   110.95  3.000
 I48  HA32  CA3  CA2   108.67  3.000
 I48  HA31  CA3  CA2   110.16  3.000
 I48  OA4   CA3  CA2   107.66  3.000
 I48  C21   OA4  CA3   119.35  3.000
 I48  C26   C21  C22   120.30  3.000
 I48  C26   C21  OA4   124.16  3.000
 I48  C22   C21  OA4   115.54  3.000
 I48  H22   C22  C23   120.88  3.000
 I48  H22   C22  C21   120.03  3.000
 I48  C23   C22  C21   119.10  3.000
 I48  NB1   C23  C24   120.00  3.000
 I48  NB1   C23  C22   119.04  3.000
 I48  C24   C23  C22   120.96  3.000
 I48  H24   C24  C25   120.18  3.000
 I48  H24   C24  C23   119.85  3.000
 I48  C25   C24  C23   119.97  3.000
 I48  C27   C25  C26   120.17  3.000
 I48  C27   C25  C24   120.43  3.000
 I48  C26   C25  C24   119.40  3.000
 I48  H26   C26  C25   118.62  3.000
 I48  H26   C26  C21   121.11  3.000
 I48  C25   C26  C21   120.26  3.000
 I48  H273  C27  H272  108.17  3.000
 I48  H273  C27  H271  107.28  3.000
 I48  H272  C27  H271  107.40  3.000
 I48  H273  C27  C25   111.44  3.000
 I48  H272  C27  C25   111.67  3.000
 I48  H271  C27  C25   110.68  3.000
 I48  HB1   NB1  SB2   110.77  3.000
 I48  HB1   NB1  C23   113.87  3.000
 I48  SB2   NB1  C23   118.18  3.000
 I48  C31   SB2  OBB   108.14  3.000
 I48  C31   SB2  OBA   109.21  3.000
 I48  OBB   SB2  OBA   120.29  3.000
 I48  C31   SB2  NB1   105.66  3.000
 I48  OBB   SB2  NB1   107.15  3.000
 I48  OBA   SB2  NB1   105.45  3.000
 I48  C36   C31  C32   121.55  3.000
 I48  C36   C31  SB2   119.27  3.000
 I48  C32   C31  SB2   119.10  3.000
 I48  H32   C32  C33   119.99  3.000
 I48  H32   C32  C31   121.12  3.000
 I48  C33   C32  C31   118.89  3.000
 I48  H33   C33  C34   120.27  3.000
 I48  H33   C33  C32   119.53  3.000
 I48  C34   C33  C32   120.20  3.000
 I48  H34   C34  C35   119.87  3.000
 I48  H34   C34  C33   119.85  3.000
 I48  C35   C34  C33   120.28  3.000
 I48  H35   C35  C36   119.54  3.000
 I48  H35   C35  C34   120.28  3.000
 I48  C36   C35  C34   120.18  3.000
 I48  H36   C36  C35   119.99  3.000
 I48  H36   C36  C31   121.11  3.000
 I48  C35   C36  C31   118.90  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
 I48  CONST_01  C4    C3   C2   N1     0.00   0.0  0
 I48  CONST_02  C4    C5   C6   N1     0.00   0.0  0
 I48  CONST_03  C5    C6   N1   C2     0.00   0.0  0
 I48  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 I48  CONST_05  C6    N1   C2   C3     0.00   0.0  0
 I48  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 I48  CONST_07  C24   C23  C22  C21    0.00   0.0  0
 I48  CONST_08  C24   C25  C26  C21    0.00   0.0  0
 I48  CONST_09  C25   C26  C21  C22    0.00   0.0  0
 I48  CONST_10  C25   C24  C23  C22    0.00   0.0  0
 I48  CONST_11  C26   C21  C22  C23    0.00   0.0  0
 I48  CONST_12  C26   C25  C24  C23    0.00   0.0  0
 I48  CONST_13  C34   C33  C32  C31    0.00   0.0  0
 I48  CONST_14  C34   C35  C36  C31    0.00   0.0  0
 I48  CONST_15  C35   C36  C31  C32    0.00   0.0  0
 I48  CONST_16  C35   C34  C33  C32    0.00   0.0  0
 I48  CONST_17  C36   C31  C32  C33    0.00   0.0  0
 I48  CONST_18  C36   C35  C34  C33    0.00   0.0  0
 I48  CONST_19  NA1   C4   C3   C2   180.00   0.0  0
 I48  CONST_20  NA1   C4   C5   C6   180.00   0.0  0
 I48  CONST_21  C23   C22  C21  OA4  180.00   0.0  0
 I48  CONST_22  C25   C26  C21  OA4  180.00   0.0  0
 I48  CONST_23  NB1   C23  C22  C21  180.00   0.0  0
 I48  CONST_24  C27   C25  C26  C21  180.00   0.0  0
 I48  CONST_25  C27   C25  C24  C23  180.00   0.0  0
 I48  CONST_26  NB1   C23  C24  C25  180.00   0.0  0
 I48  CONST_27  C33   C32  C31  SB2  180.00   0.0  0
 I48  CONST_28  C35   C36  C31  SB2  180.00   0.0  0
 I48  CONST_29  H3    C3   C2   N1   180.00   0.0  0
 I48  CONST_30  H5    C5   C6   N1   180.00   0.0  0
 I48  CONST_31  H6    C6   N1   C2   180.00   0.0  0
 I48  CONST_32  H1    N1   C2   C3   180.00   0.0  0
 I48  CONST_33  H2    C2   C3   C4   180.00   0.0  0
 I48  CONST_34  H26   C26  C21  C22  180.00   0.0  0
 I48  CONST_35  H24   C24  C23  C22  180.00   0.0  0
 I48  CONST_36  H22   C22  C23  C24  180.00   0.0  0
 I48  CONST_37  H33   C33  C32  C31  180.00   0.0  0
 I48  CONST_38  H35   C35  C36  C31  180.00   0.0  0
 I48  CONST_39  H36   C36  C31  C32  180.00   0.0  0
 I48  CONST_40  H34   C34  C33  C32  180.00   0.0  0
 I48  CONST_41  H32   C32  C33  C34  180.00   0.0  0
 I48  CONST_42  CA2   NA1  C4   C3   180.00   0.0  0
 I48  CONST_43  CA2   NA1  C4   C5     0.00   0.0  0
 I48  CONST_46  HA1   NA1  C4   C3     0.00   0.0  0
 I48  Var_01    C22   C21  OA4  CA3  176.95  30.0  2
 I48  Var_02    C31   SB2  NB1  C23  -59.33  30.0  3
 I48  Var_03    C32   C31  SB2  NB1   87.41  30.0  2
 I48  Var_04    H271  C27  C25  C24   88.02  30.0  2
 I48  Var_05    CA3   CA2  NA1  C4   176.04  30.0  3
 I48  Var_06    HA31  CA3  OA4  C21  -55.38  30.0  2
 I48  Var_07    OA4   CA3  CA2  NA1   61.60  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
 I48  plan-1  N1   0.020
 I48  plan-1  C2   0.020
 I48  plan-1  C3   0.020
 I48  plan-1  C4   0.020
 I48  plan-1  C5   0.020
 I48  plan-1  C6   0.020
 I48  plan-1  NA1  0.020
 I48  plan-1  H1   0.020
 I48  plan-1  H2   0.020
 I48  plan-1  H3   0.020
 I48  plan-1  H5   0.020
 I48  plan-1  H6   0.020
 I48  plan-2  OA4  0.020
 I48  plan-2  C21  0.020
 I48  plan-2  C22  0.020
 I48  plan-2  C23  0.020
 I48  plan-2  C24  0.020
 I48  plan-2  C25  0.020
 I48  plan-2  C26  0.020
 I48  plan-2  C27  0.020
 I48  plan-2  NB1  0.020
 I48  plan-2  H22  0.020
 I48  plan-2  H24  0.020
 I48  plan-2  H26  0.020
 I48  plan-3  SB2  0.020
 I48  plan-3  C31  0.020
 I48  plan-3  C32  0.020
 I48  plan-3  C33  0.020
 I48  plan-3  C34  0.020
 I48  plan-3  C35  0.020
 I48  plan-3  C36  0.020
 I48  plan-3  H32  0.020
 I48  plan-3  H33  0.020
 I48  plan-3  H34  0.020
 I48  plan-3  H35  0.020
 I48  plan-3  H36  0.020
 I48  plan-4  C4   0.020
 I48  plan-4  NA1  0.020
 I48  plan-4  CA2  0.020
 I48  plan-4  HA1  0.020
 I48  plan-5  C23  0.020
 I48  plan-5  NB1  0.020
 I48  plan-5  SB2  0.020
 I48  plan-5  HB1  0.020

