# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 10:46:51 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)[S](=O)(=O)Nc2ccc(Cl)cc2C(=O)c3cc[n+]([O-])cc3
#
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
 79K  79K  4-~{tert}-butyl-~{N}-[4-chloranyl-2-(1-oxidanidylpyridin-1-ium-4-yl)carbonyl-phenyl]benzenesulfonamide  ligand  51  30  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_79K
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
 79K  O12  O   OS     0  -0.635   0.7242  -0.0585   3.8139
 79K  O13  O   OS     0  -0.644  -0.2631   2.1533   3.1086
 79K  O22  O   O      0  -0.346   0.6597  -0.9789  -1.4277
 79K  C01  C   CH3    0  -0.631   5.0295   2.3098  -1.7455
 79K  C03  C   CH3    0  -0.641   3.2547   1.2049  -3.1336
 79K  C04  C   CH3    0  -0.669   4.9881  -0.1637  -1.9959
 79K  C05  C   CR6    0   0.222   3.2002   1.0245  -0.6522
 79K  C06  C   CR16   0  -0.306   2.2756   2.0512  -0.4362
 79K  C07  C   CR16   0  -0.228   1.3931   2.0218   0.6252
 79K  C08  C   CR6    0  -0.236   1.4375   0.9500   1.5098
 79K  C09  C   CR16   0  -0.204   2.3643  -0.0669   1.3452
 79K  C10  C   CR16   0  -0.305   3.2356  -0.0200   0.2682
 79K  C15  C   CR6    0   0.237  -0.9352  -1.3115   1.6993
 79K  C16  C   CR16   0  -0.237  -1.1093  -2.2590   2.7027
 79K  C17  C   CR16   0  -0.218  -0.9579  -3.6091   2.4465
 79K  C18  C   CR6    0  -0.024  -0.6243  -4.0168   1.1645
 79K  C19  C   CR16   0  -0.243  -0.4367  -3.0947   0.1520
 79K  C20  C   CR6    0  -0.019  -0.5945  -1.7349   0.4072
 79K  C21  C   C      0   0.380  -0.3264  -0.8174  -0.7449
 79K  C23  C   CR6    0   0.021  -1.3156   0.2294  -1.0835
 79K  C24  C   CR16   0  -0.352  -0.9425   1.3121  -1.8779
 79K  C25  C   CR16   0   0.004  -1.8608   2.2610  -2.2402
 79K  C27  C   CR16   0   0.011  -3.5534   1.1058  -1.1088
 79K  C28  C   CR16   0  -0.409  -2.6551   0.1434  -0.7153
 79K  N14  N   NC1    0  -0.833  -1.0670   0.0493   2.0654
 79K  N26  N   NR6    1  -0.016  -3.1647   2.1669  -1.8599
 79K  O29  O   O     -1  -0.536  -3.9938   3.0473  -2.2052
 79K  S11  S   S      0   1.359   0.2242   0.8270   2.7804
 79K  CL1  CL  CL     0  -0.108  -0.4370  -5.7002   0.8246
 79K  H1   H   HCH3   0   0.232   5.6859   2.3771  -2.6154
 79K  H2   H   HCH3   0   0.231   4.4625   3.2398  -1.6880
 79K  H3   H   HCH3   0   0.232   5.6579   2.2438  -0.8558
 79K  H4   H   HCH3   0   0.234   3.8896   1.1988  -4.0216
 79K  H5   H   HCH3   0   0.238   2.5517   0.3743  -3.2129
 79K  H6   H   HCH3   0   0.229   2.6805   2.1320  -3.1534
 79K  H7   H   HCH3   0   0.233   5.6633  -0.2830  -1.1462
 79K  H8   H   HCH3   0   0.234   4.3923  -1.0732  -2.0882
 79K  H9   H   HCH3   0   0.242   5.6060  -0.0841  -2.8913
 79K  H10  H   HCR6   0   0.269   2.2265   2.8946  -1.1131
 79K  H11  H   HCR6   0   0.286   0.6810   2.8261   0.7555
 79K  H12  H   HCR6   0   0.284   2.4127  -0.8969   2.0367
 79K  H13  H   HCR6   0   0.264   3.9427  -0.8290   0.1562
 79K  H14  H   HCR6   0   0.288  -1.3781  -1.9308   3.6964
 79K  H15  H   HCR6   0   0.294  -1.1036  -4.3321   3.2371
 79K  H16  H   HCR6   0   0.296  -0.1721  -3.4273  -0.8426
 79K  H17  H   HCR6   0   0.305   0.0786   1.4311  -2.2130
 79K  H18  H   HCR6   0   0.325  -1.6160   3.1244  -2.8397
 79K  H19  H   HCR6   0   0.327  -4.6012   1.0744  -0.8527
 79K  H20  H   HCR6   0   0.317  -3.0363  -0.6890  -0.1374
 79K  H21  H   HNC1   0   0.426  -1.5885   0.6590   1.4459
 79K  C02  C   CT     0  -0.177   4.1145   1.0835  -1.8675

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
 79K  O22  C21  double    1.210  0.020  1.210
 79K  C24  C25  aromatic  1.369  0.020  1.369
 79K  C24  C23  aromatic  1.394  0.020  1.394
 79K  CL1  C18  single    1.728  0.020  1.728
 79K  C25  N26  aromatic  1.361  0.020  1.361
 79K  C19  C18  aromatic  1.382  0.020  1.382
 79K  C19  C20  aromatic  1.392  0.020  1.392
 79K  C21  C23  single    1.479  0.020  1.479
 79K  C21  C20  single    1.497  0.020  1.497
 79K  C23  C28  aromatic  1.392  0.020  1.392
 79K  N26  O29  single    1.258  0.020  1.258
 79K  N26  C27  aromatic  1.357  0.020  1.357
 79K  C18  C17  aromatic  1.386  0.020  1.386
 79K  C20  C15  aromatic  1.402  0.020  1.402
 79K  C28  C27  aromatic  1.374  0.020  1.374
 79K  C17  C16  aromatic  1.383  0.020  1.383
 79K  C15  C16  aromatic  1.391  0.020  1.391
 79K  C15  N14  single    1.415  0.020  1.415
 79K  N14  S11  single    1.668  0.020  1.668
 79K  C03  C02  single    1.535  0.020  1.535
 79K  S11  C08  single    1.761  0.020  1.761
 79K  S11  O13  double    1.451  0.020  1.451
 79K  S11  O12  double    1.450  0.020  1.450
 79K  C09  C08  aromatic  1.386  0.020  1.386
 79K  C09  C10  aromatic  1.386  0.020  1.386
 79K  C08  C07  aromatic  1.390  0.020  1.390
 79K  C10  C05  aromatic  1.393  0.020  1.393
 79K  C07  C06  aromatic  1.381  0.020  1.381
 79K  C01  C02  single    1.535  0.020  1.535
 79K  C05  C06  aromatic  1.398  0.020  1.398
 79K  C05  C02  single    1.522  0.020  1.522
 79K  C02  C04  single    1.528  0.020  1.528
 79K  C01  H1   single    0.970  0.020  1.090
 79K  C01  H2   single    0.970  0.020  1.090
 79K  C01  H3   single    0.970  0.020  1.090
 79K  C03  H4   single    0.970  0.020  1.090
 79K  C03  H5   single    0.970  0.020  1.090
 79K  C03  H6   single    0.970  0.020  1.090
 79K  C04  H7   single    0.970  0.020  1.090
 79K  C04  H8   single    0.970  0.020  1.090
 79K  C04  H9   single    0.970  0.020  1.090
 79K  C06  H10  single    0.930  0.020  1.080
 79K  C07  H11  single    0.930  0.020  1.080
 79K  C09  H12  single    0.930  0.020  1.080
 79K  C10  H13  single    0.930  0.020  1.080
 79K  C16  H14  single    0.930  0.020  1.080
 79K  C17  H15  single    0.930  0.020  1.080
 79K  C19  H16  single    0.930  0.020  1.080
 79K  C24  H17  single    0.930  0.020  1.080
 79K  C25  H18  single    0.930  0.020  1.080
 79K  C27  H19  single    0.930  0.020  1.080
 79K  C28  H20  single    0.930  0.020  1.080
 79K  N14  H21  single    0.890  0.020  1.040

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
 79K  H3   C01  H2   107.94  3.000
 79K  H3   C01  H1   107.89  3.000
 79K  H2   C01  H1   107.58  3.000
 79K  H3   C01  C02  111.08  3.000
 79K  H2   C01  C02  112.05  3.000
 79K  H1   C01  C02  110.14  3.000
 79K  H6   C03  H5   107.85  3.000
 79K  H6   C03  H4   107.23  3.000
 79K  H5   C03  H4   108.15  3.000
 79K  H6   C03  C02  112.15  3.000
 79K  H5   C03  C02  111.14  3.000
 79K  H4   C03  C02  110.16  3.000
 79K  H9   C04  H8   107.50  3.000
 79K  H9   C04  H7   107.25  3.000
 79K  H8   C04  H7   108.20  3.000
 79K  H9   C04  C02  109.46  3.000
 79K  H8   C04  C02  112.04  3.000
 79K  H7   C04  C02  112.17  3.000
 79K  C10  C05  C06  117.74  3.000
 79K  C06  C05  C02  119.48  3.000
 79K  C10  C05  C02  122.79  3.000
 79K  H10  C06  C07  117.93  3.000
 79K  H10  C06  C05  120.36  3.000
 79K  C07  C06  C05  121.71  3.000
 79K  H11  C07  C08  121.16  3.000
 79K  H11  C07  C06  119.82  3.000
 79K  C08  C07  C06  119.02  3.000
 79K  S11  C08  C09  119.69  3.000
 79K  C09  C08  C07  120.77  3.000
 79K  S11  C08  C07  119.39  3.000
 79K  H12  C09  C10  119.65  3.000
 79K  H12  C09  C08  121.15  3.000
 79K  C10  C09  C08  119.20  3.000
 79K  H13  C10  C09  117.81  3.000
 79K  H13  C10  C05  120.65  3.000
 79K  C09  C10  C05  121.53  3.000
 79K  N14  C15  C20  123.47  3.000
 79K  N14  C15  C16  117.17  3.000
 79K  C20  C15  C16  119.32  3.000
 79K  H14  C16  C17  119.62  3.000
 79K  H14  C16  C15  119.19  3.000
 79K  C17  C16  C15  121.18  3.000
 79K  H15  C17  C18  120.80  3.000
 79K  H15  C17  C16  120.18  3.000
 79K  C18  C17  C16  119.01  3.000
 79K  CL1  C18  C19  119.42  3.000
 79K  C19  C18  C17  120.93  3.000
 79K  CL1  C18  C17  119.65  3.000
 79K  H16  C19  C20  119.77  3.000
 79K  H16  C19  C18  120.11  3.000
 79K  C20  C19  C18  120.12  3.000
 79K  C21  C20  C19  115.92  3.000
 79K  C21  C20  C15  124.59  3.000
 79K  C19  C20  C15  119.44  3.000
 79K  C23  C21  C20  119.34  3.000
 79K  C20  C21  O22  119.89  3.000
 79K  C23  C21  O22  120.67  3.000
 79K  C28  C23  C24  117.16  3.000
 79K  C28  C23  C21  122.63  3.000
 79K  C24  C23  C21  120.07  3.000
 79K  H17  C24  C25  118.36  3.000
 79K  H17  C24  C23  121.00  3.000
 79K  C25  C24  C23  120.63  3.000
 79K  H18  C25  N26  115.32  3.000
 79K  H18  C25  C24  123.31  3.000
 79K  N26  C25  C24  121.37  3.000
 79K  H19  C27  N26  115.61  3.000
 79K  H19  C27  C28  123.13  3.000
 79K  N26  C27  C28  121.26  3.000
 79K  H20  C28  C27  117.46  3.000
 79K  H20  C28  C23  121.84  3.000
 79K  C27  C28  C23  120.67  3.000
 79K  H21  N14  S11  112.32  3.000
 79K  H21  N14  C15  117.91  3.000
 79K  S11  N14  C15  119.14  3.000
 79K  O29  N26  C27  120.70  3.000
 79K  C27  N26  C25  118.88  3.000
 79K  O29  N26  C25  120.42  3.000
 79K  N14  S11  C08  104.86  3.000
 79K  C08  S11  O13  109.32  3.000
 79K  N14  S11  O13  105.26  3.000
 79K  O13  S11  O12  120.87  3.000
 79K  C08  S11  O12  108.62  3.000
 79K  N14  S11  O12  106.72  3.000
 79K  C05  C02  C04  112.26  3.000
 79K  C04  C02  C03  108.38  3.000
 79K  C05  C02  C03  108.97  3.000
 79K  C04  C02  C01  108.54  3.000
 79K  C05  C02  C01  109.01  3.000
 79K  C03  C02  C01  109.65  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
 79K  CONST_01  C08  C09  C10  C05     0.00   0.0  0
 79K  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 79K  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 79K  CONST_04  C09  C10  C05  C06     0.00   0.0  0
 79K  CONST_05  C10  C09  C08  C07     0.00   0.0  0
 79K  CONST_06  C10  C05  C06  C07     0.00   0.0  0
 79K  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 79K  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 79K  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 79K  CONST_10  C19  C20  C15  C16     0.00   0.0  0
 79K  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 79K  CONST_12  C20  C15  C16  C17     0.00   0.0  0
 79K  CONST_13  N26  C25  C24  C23     0.00   0.0  0
 79K  CONST_14  N26  C27  C28  C23     0.00   0.0  0
 79K  CONST_15  C27  N26  C25  C24     0.00   0.0  0
 79K  CONST_16  C27  C28  C23  C24     0.00   0.0  0
 79K  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 79K  CONST_18  C28  C27  N26  C25     0.00   0.0  0
 79K  CONST_19  C09  C10  C05  C02   180.00   0.0  0
 79K  CONST_20  C07  C06  C05  C02   180.00   0.0  0
 79K  CONST_21  S11  C08  C07  C06   180.00   0.0  0
 79K  CONST_22  S11  C08  C09  C10   180.00   0.0  0
 79K  CONST_23  CL1  C18  C17  C16   180.00   0.0  0
 79K  CONST_24  C21  C20  C15  C16   180.00   0.0  0
 79K  CONST_25  N14  C15  C16  C17   180.00   0.0  0
 79K  CONST_26  C21  C20  C19  C18   180.00   0.0  0
 79K  CONST_27  N14  C15  C20  C19   180.00   0.0  0
 79K  CONST_28  CL1  C18  C19  C20   180.00   0.0  0
 79K  CONST_29  C25  C24  C23  C21   180.00   0.0  0
 79K  CONST_30  C27  C28  C23  C21   180.00   0.0  0
 79K  CONST_31  O29  N26  C25  C24   180.00   0.0  0
 79K  CONST_32  O29  N26  C27  C28   180.00   0.0  0
 79K  CONST_33  H12  C09  C10  C05   180.00   0.0  0
 79K  CONST_34  H11  C07  C06  C05   180.00   0.0  0
 79K  CONST_35  H13  C10  C05  C06   180.00   0.0  0
 79K  CONST_36  H10  C06  C07  C08   180.00   0.0  0
 79K  CONST_37  H16  C19  C20  C15   180.00   0.0  0
 79K  CONST_38  H15  C17  C16  C15   180.00   0.0  0
 79K  CONST_39  H14  C16  C17  C18   180.00   0.0  0
 79K  CONST_40  H18  C25  C24  C23   180.00   0.0  0
 79K  CONST_41  H19  C27  C28  C23   180.00   0.0  0
 79K  CONST_42  H20  C28  C23  C24   180.00   0.0  0
 79K  CONST_43  H17  C24  C23  C28   180.00   0.0  0
 79K  Var_01    C23  C21  C20  C15   -51.83  30.0  2
 79K  Var_02    C24  C23  C21  C20   161.94  30.0  2
 79K  Var_03    C09  C08  S11  O12    23.96  30.0  2
 79K  Var_04    C10  C05  C02  C01  -116.54  30.0  2
 79K  Var_05    C15  N14  S11  C08    68.56  30.0  1
 79K  Var_06    H4   C03  C02  C05  -177.20  30.0  3
 79K  Var_07    H1   C01  C02  C05  -179.29  30.0  3
 79K  Var_08    H7   C04  C02  C05   -62.40  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
 79K  plan-1  C05  0.020
 79K  plan-1  C06  0.020
 79K  plan-1  C07  0.020
 79K  plan-1  C08  0.020
 79K  plan-1  C09  0.020
 79K  plan-1  C10  0.020
 79K  plan-1  S11  0.020
 79K  plan-1  H10  0.020
 79K  plan-1  H11  0.020
 79K  plan-1  H12  0.020
 79K  plan-1  H13  0.020
 79K  plan-1  C02  0.020
 79K  plan-2  C15  0.020
 79K  plan-2  C16  0.020
 79K  plan-2  C17  0.020
 79K  plan-2  C18  0.020
 79K  plan-2  C19  0.020
 79K  plan-2  C20  0.020
 79K  plan-2  C21  0.020
 79K  plan-2  N14  0.020
 79K  plan-2  CL1  0.020
 79K  plan-2  H14  0.020
 79K  plan-2  H15  0.020
 79K  plan-2  H16  0.020
 79K  plan-3  C21  0.020
 79K  plan-3  C23  0.020
 79K  plan-3  C24  0.020
 79K  plan-3  C25  0.020
 79K  plan-3  C27  0.020
 79K  plan-3  C28  0.020
 79K  plan-3  N26  0.020
 79K  plan-3  O29  0.020
 79K  plan-3  H17  0.020
 79K  plan-3  H18  0.020
 79K  plan-3  H19  0.020
 79K  plan-3  H20  0.020
 79K  plan-4  C15  0.020
 79K  plan-4  N14  0.020
 79K  plan-4  S11  0.020
 79K  plan-4  H21  0.020
 79K  plan-5  O22  0.020
 79K  plan-5  C20  0.020
 79K  plan-5  C21  0.020
 79K  plan-5  C23  0.020

