# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:10:46 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
#
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
 PXB  PXB  N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide  ligand  44  26  .  2022-07-22  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_PXB
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
 PXB  C1    C  CH3   0  -0.660  -3.9972   3.1052  -2.1570
 PXB  C2    C  CH2   0  -0.579  -4.1796   2.4699  -0.7907
 PXB  C4    C  C     0   0.598  -3.7618   1.0239  -0.7451
 PXB  O6    O  O     0  -0.430  -3.3876   0.3806  -1.6972
 PXB  N8    N  NC1   0  -0.810  -3.8365   0.4646   0.5134
 PXB  S12   S  S     0   1.396  -3.3935  -1.1129   0.8563
 PXB  O14   O  OS    0  -0.644  -3.5739  -1.2225   2.2923
 PXB  O16   O  OS    0  -0.625  -4.0990  -2.0123  -0.0311
 PXB  C18   C  CR6   0  -0.219  -1.6697  -1.1595   0.4853
 PXB  C20   C  CR16  0  -0.203  -0.7826  -0.5819   1.3863
 PXB  C21   C  CR16  0  -0.294   0.5695  -0.6063   1.1060
 PXB  C22   C  CR6   0   0.041   1.0449  -1.2020  -0.0654
 PXB  C23   C  CR16  0  -0.312   0.1338  -1.7770  -0.9495
 PXB  C24   C  CR16  0  -0.193  -1.2255  -1.7616  -0.6802
 PXB  C31   C  CR5   0  -0.173   2.4791  -1.2291  -0.3497
 PXB  C33   C  CR5   0   0.423   3.2345  -2.2960  -0.7309
 PXB  C35   C  CR5   0   0.258   3.4307  -0.1709  -0.2405
 PXB  O37   O  O     0  -0.334   4.5063  -1.9128  -0.8364
 PXB  N39   N  N     0  -0.170   4.6273  -0.5911  -0.5376
 PXB  C42   C  CR6   0   0.027   3.2107   1.2330   0.1274
 PXB  C44   C  CR16  0  -0.284   4.1150   1.8885   0.9618
 PXB  C45   C  CR16  0  -0.242   3.9173   3.2197   1.2972
 PXB  C46   C  CR16  0  -0.256   2.8172   3.9078   0.8025
 PXB  C47   C  CR16  0  -0.239   1.9162   3.2608  -0.0334
 PXB  C48   C  CR16  0  -0.289   2.1098   1.9293  -0.3693
 PXB  C55   C  CH3   0  -0.767   2.9137  -3.7142  -1.0051
 PXB  H1    H  HCH3  0   0.234  -2.9546   3.0866  -2.4725
 PXB  H1A   H  HCH3  0   0.234  -4.5908   2.6021  -2.9188
 PXB  H1B   H  HCH3  0   0.242  -4.3151   4.1461  -2.1213
 PXB  H2    H  HCH2  0   0.279  -3.6109   3.0147  -0.0320
 PXB  H2A   H  HCH2  0   0.285  -5.2249   2.5285  -0.4730
 PXB  HN8   H  HNC1  0   0.446  -4.0763   1.0354   1.3159
 PXB  H20   H  HCR6  0   0.292  -1.1309  -0.1204   2.3006
 PXB  H21   H  HCR6  0   0.270   1.2626  -0.1678   1.8116
 PXB  H23   H  HCR6  0   0.273   0.4820  -2.2213  -1.8726
 PXB  H24   H  HCR6  0   0.286  -1.9170  -2.2101  -1.3785
 PXB  H44   H  HCR6  0   0.259   4.9673   1.3521   1.3582
 PXB  H45   H  HCR6  0   0.263   4.6216   3.7185   1.9498
 PXB  H46   H  HCR6  0   0.263   2.6619   4.9453   1.0680
 PXB  H47   H  HCR6  0   0.263   1.0612   3.7934  -0.4285
 PXB  H48   H  HCR6  0   0.263   1.4085   1.4392  -1.0325
 PXB  H55   H  HCH3  0   0.278   2.8507  -3.9009  -2.0785
 PXB  H55A  H  HCH3  0   0.279   3.6759  -4.3759  -0.5950
 PXB  H55B  H  HCH3  0   0.269   1.9550  -3.9764  -0.5623

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
 PXB  C1   C2    single    1.518  0.020  1.518
 PXB  C2   C4    single    1.506  0.020  1.506
 PXB  C4   O6    double    1.209  0.020  1.209
 PXB  C4   N8    single    1.379  0.020  1.379
 PXB  N8   S12   single    1.674  0.020  1.674
 PXB  S12  O14   double    1.451  0.020  1.451
 PXB  S12  O16   double    1.447  0.020  1.447
 PXB  S12  C18   single    1.764  0.020  1.764
 PXB  C18  C20   aromatic  1.390  0.020  1.390
 PXB  C18  C24   aromatic  1.385  0.020  1.385
 PXB  C20  C21   aromatic  1.381  0.020  1.381
 PXB  C21  C22   aromatic  1.398  0.020  1.398
 PXB  C22  C23   aromatic  1.394  0.020  1.394
 PXB  C22  C31   single    1.462  0.020  1.462
 PXB  C23  C24   aromatic  1.386  0.020  1.386
 PXB  C31  C33   aromatic  1.362  0.020  1.362
 PXB  C31  C35   aromatic  1.427  0.020  1.427
 PXB  C33  O37   aromatic  1.332  0.020  1.332
 PXB  C33  C55   single    1.480  0.020  1.480
 PXB  C35  N39   aromatic  1.303  0.020  1.303
 PXB  C35  C42   single    1.468  0.020  1.468
 PXB  O37  N39   aromatic  1.360  0.020  1.360
 PXB  C42  C44   aromatic  1.394  0.020  1.394
 PXB  C42  C48   aromatic  1.394  0.020  1.394
 PXB  C44  C45   aromatic  1.387  0.020  1.387
 PXB  C45  C46   aromatic  1.389  0.020  1.389
 PXB  C46  C47   aromatic  1.389  0.020  1.389
 PXB  C47  C48   aromatic  1.387  0.020  1.387
 PXB  C1   H1    single    0.970  0.020  1.090
 PXB  C1   H1A   single    0.970  0.020  1.090
 PXB  C1   H1B   single    0.970  0.020  1.090
 PXB  C2   H2    single    0.970  0.020  1.090
 PXB  C2   H2A   single    0.970  0.020  1.090
 PXB  N8   HN8   single    0.860  0.020  1.020
 PXB  C20  H20   single    0.930  0.020  1.080
 PXB  C21  H21   single    0.930  0.020  1.080
 PXB  C23  H23   single    0.930  0.020  1.080
 PXB  C24  H24   single    0.930  0.020  1.080
 PXB  C44  H44   single    0.930  0.020  1.080
 PXB  C45  H45   single    0.930  0.020  1.080
 PXB  C46  H46   single    0.930  0.020  1.080
 PXB  C47  H47   single    0.930  0.020  1.080
 PXB  C48  H48   single    0.930  0.020  1.080
 PXB  C55  H55   single    0.970  0.020  1.090
 PXB  C55  H55A  single    0.970  0.020  1.090
 PXB  C55  H55B  single    0.970  0.020  1.090

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
 PXB  H1B   C1   H1A   107.79  3.000
 PXB  H1B   C1   H1    107.78  3.000
 PXB  H1A   C1   H1    108.13  3.000
 PXB  H1B   C1   C2    109.60  3.000
 PXB  H1A   C1   C2    111.77  3.000
 PXB  H1    C1   C2    111.62  3.000
 PXB  H2A   C2   H2    105.59  3.000
 PXB  H2A   C2   C4    107.92  3.000
 PXB  H2    C2   C4    108.25  3.000
 PXB  H2A   C2   C1    110.72  3.000
 PXB  H2    C2   C1    110.71  3.000
 PXB  C4    C2   C1    113.32  3.000
 PXB  N8    C4   O6    121.31  3.000
 PXB  N8    C4   C2    113.71  3.000
 PXB  O6    C4   C2    124.98  3.000
 PXB  HN8   N8   S12   115.54  3.000
 PXB  HN8   N8   C4    120.45  3.000
 PXB  S12   N8   C4    123.70  3.000
 PXB  C18   S12  O16   109.33  3.000
 PXB  C18   S12  O14   109.12  3.000
 PXB  O16   S12  O14   119.95  3.000
 PXB  C18   S12  N8    103.91  3.000
 PXB  O16   S12  N8    109.33  3.000
 PXB  O14   S12  N8    103.94  3.000
 PXB  C24   C18  C20   121.42  3.000
 PXB  C24   C18  S12   120.13  3.000
 PXB  C20   C18  S12   118.45  3.000
 PXB  H20   C20  C21   119.62  3.000
 PXB  H20   C20  C18   121.31  3.000
 PXB  C21   C20  C18   119.07  3.000
 PXB  H21   C21  C22   120.10  3.000
 PXB  H21   C21  C20   119.19  3.000
 PXB  C22   C21  C20   120.71  3.000
 PXB  C31   C22  C23   120.68  3.000
 PXB  C31   C22  C21   120.30  3.000
 PXB  C23   C22  C21   119.02  3.000
 PXB  H23   C23  C24   119.07  3.000
 PXB  H23   C23  C22   120.02  3.000
 PXB  C24   C23  C22   120.89  3.000
 PXB  H24   C24  C23   119.85  3.000
 PXB  H24   C24  C18   121.27  3.000
 PXB  C23   C24  C18   118.88  3.000
 PXB  C35   C31  C33   103.44  3.000
 PXB  C35   C31  C22   128.70  3.000
 PXB  C33   C31  C22   127.81  3.000
 PXB  C55   C33  O37   117.90  3.000
 PXB  C55   C33  C31   133.05  3.000
 PXB  O37   C33  C31   109.04  3.000
 PXB  C42   C35  N39   120.23  3.000
 PXB  C42   C35  C31   128.92  3.000
 PXB  N39   C35  C31   110.85  3.000
 PXB  N39   O37  C33   110.30  3.000
 PXB  O37   N39  C35   106.37  3.000
 PXB  C48   C42  C44   119.38  3.000
 PXB  C48   C42  C35   120.45  3.000
 PXB  C44   C42  C35   120.16  3.000
 PXB  H44   C44  C45   119.96  3.000
 PXB  H44   C44  C42   119.80  3.000
 PXB  C45   C44  C42   120.24  3.000
 PXB  H45   C45  C46   120.14  3.000
 PXB  H45   C45  C44   119.71  3.000
 PXB  C46   C45  C44   120.15  3.000
 PXB  H46   C46  C47   120.08  3.000
 PXB  H46   C46  C45   120.09  3.000
 PXB  C47   C46  C45   119.83  3.000
 PXB  H47   C47  C48   119.64  3.000
 PXB  H47   C47  C46   120.20  3.000
 PXB  C48   C47  C46   120.16  3.000
 PXB  H48   C48  C47   119.51  3.000
 PXB  H48   C48  C42   120.24  3.000
 PXB  C47   C48  C42   120.24  3.000
 PXB  H55B  C55  H55A  108.47  3.000
 PXB  H55B  C55  H55   107.95  3.000
 PXB  H55A  C55  H55   107.86  3.000
 PXB  H55B  C55  C33   110.28  3.000
 PXB  H55A  C55  C33   111.14  3.000
 PXB  H55   C55  C33   111.02  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
 PXB  CONST_01  C22  C21  C20  C18    0.00   0.0  0
 PXB  CONST_02  C22  C23  C24  C18    0.00   0.0  0
 PXB  CONST_03  C23  C24  C18  C20    0.00   0.0  0
 PXB  CONST_04  C23  C22  C21  C20    0.00   0.0  0
 PXB  CONST_05  C31  C22  C21  C20  180.00   0.0  0
 PXB  CONST_06  C24  C18  C20  C21    0.00   0.0  0
 PXB  CONST_07  C24  C23  C22  C21    0.00   0.0  0
 PXB  CONST_10  O37  C33  C31  C22  180.00   0.0  0
 PXB  CONST_11  N39  C35  C31  C22  180.00   0.0  0
 PXB  CONST_12  C42  C35  C31  C22    0.00   0.0  0
 PXB  CONST_15  C31  C22  C23  C24  180.00   0.0  0
 PXB  CONST_16  N39  O37  C33  C31    0.00   0.0  0
 PXB  CONST_17  O37  N39  C35  C31    0.00   0.0  0
 PXB  CONST_20  N39  C35  C31  C33    0.00   0.0  0
 PXB  CONST_21  C42  C35  C31  C33  180.00   0.0  0
 PXB  CONST_22  C35  N39  O37  C33    0.00   0.0  0
 PXB  CONST_23  O37  C33  C31  C35    0.00   0.0  0
 PXB  CONST_24  C45  C44  C42  C35  180.00   0.0  0
 PXB  CONST_25  C47  C48  C42  C35  180.00   0.0  0
 PXB  CONST_26  C42  C35  N39  O37  180.00   0.0  0
 PXB  CONST_29  C46  C45  C44  C42    0.00   0.0  0
 PXB  CONST_30  C46  C47  C48  C42    0.00   0.0  0
 PXB  CONST_31  C47  C48  C42  C44    0.00   0.0  0
 PXB  CONST_32  C47  C46  C45  C44    0.00   0.0  0
 PXB  CONST_33  C48  C42  C44  C45    0.00   0.0  0
 PXB  CONST_34  C48  C47  C46  C45    0.00   0.0  0
 PXB  CONST_35  C21  C20  C18  S12  180.00   0.0  0
 PXB  CONST_36  C23  C24  C18  S12  180.00   0.0  0
 PXB  CONST_37  C55  C33  C31  C22    0.00   0.0  0
 PXB  CONST_38  C55  C33  C31  C35  180.00   0.0  0
 PXB  CONST_39  C55  C33  O37  N39  180.00   0.0  0
 PXB  CONST_40  H21  C21  C20  C18  180.00   0.0  0
 PXB  CONST_41  H23  C23  C24  C18  180.00   0.0  0
 PXB  CONST_42  H24  C24  C18  C20  180.00   0.0  0
 PXB  CONST_43  H20  C20  C21  C22  180.00   0.0  0
 PXB  CONST_44  H44  C44  C42  C35    0.00   0.0  0
 PXB  CONST_45  H48  C48  C42  C35    0.00   0.0  0
 PXB  CONST_46  H45  C45  C44  C42  180.00   0.0  0
 PXB  CONST_47  H47  C47  C48  C42  180.00   0.0  0
 PXB  CONST_48  H46  C46  C45  C44  180.00   0.0  0
 PXB  CONST_49  S12  N8   C4   C2   180.00   0.0  0
 PXB  CONST_50  S12  N8   C4   O6     0.00   0.0  0
 PXB  CONST_51  HN8  N8   C4   C2     0.00   0.0  0
 PXB  Var_01    C20  C18  S12  N8    76.14  30.0  2
 PXB  Var_02    H55  C55  C33  C31  101.19  30.0  2
 PXB  Var_03    C18  S12  N8   C4    62.93  30.0  3
 PXB  Var_04    O6   C4   C2   C1    -4.07  30.0  3
 PXB  Var_05    H1   C1   C2   C4   -60.61  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
 PXB  plan-1  C22  0.020
 PXB  plan-1  C31  0.020
 PXB  plan-1  C33  0.020
 PXB  plan-1  C35  0.020
 PXB  plan-1  O37  0.020
 PXB  plan-1  N39  0.020
 PXB  plan-1  C42  0.020
 PXB  plan-1  C55  0.020
 PXB  plan-2  S12  0.020
 PXB  plan-2  C18  0.020
 PXB  plan-2  C20  0.020
 PXB  plan-2  C21  0.020
 PXB  plan-2  C22  0.020
 PXB  plan-2  C23  0.020
 PXB  plan-2  C24  0.020
 PXB  plan-2  C31  0.020
 PXB  plan-2  H20  0.020
 PXB  plan-2  H21  0.020
 PXB  plan-2  H23  0.020
 PXB  plan-2  H24  0.020
 PXB  plan-3  C35  0.020
 PXB  plan-3  C42  0.020
 PXB  plan-3  C44  0.020
 PXB  plan-3  C45  0.020
 PXB  plan-3  C46  0.020
 PXB  plan-3  C47  0.020
 PXB  plan-3  C48  0.020
 PXB  plan-3  H44  0.020
 PXB  plan-3  H45  0.020
 PXB  plan-3  H46  0.020
 PXB  plan-3  H47  0.020
 PXB  plan-3  H48  0.020
 PXB  plan-4  C2   0.020
 PXB  plan-4  C4   0.020
 PXB  plan-4  O6   0.020
 PXB  plan-4  N8   0.020
 PXB  plan-4  S12  0.020
 PXB  plan-4  HN8  0.020

