# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 14:16:41 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 5-[(4-{[(1S)-1-(carboxymethyl)-2-oxopropyl]carbamoyl}benzyl)sulfamoyl]-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)c1ccc(CN[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
#
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
 161  161  '5-[(4-{[(1S)-1-(carboxymethyl)-2-oxopropyl]carbamoyl}benzyl)sulfamoyl]-2-hydroxybenzoic acid'  ligand  50  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_161
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
 161  C1    C  CH3    0  -0.780   7.9913   0.0171   2.3234
 161  C2    C  C      0   0.404   6.8913   0.7715   1.6405
 161  O24   O  O      0  -0.404   6.4115   1.7894   2.0805
 161  C3    C  CH1    0  -0.167   6.4472   0.2075   0.2929
 161  C25   C  CH2    0  -0.597   7.1628   1.0030  -0.8104
 161  C26   C  C      0   0.439   6.7407   0.6104  -2.2420
 161  O28   O  OC    -1  -0.583   7.6313   0.2852  -3.0392
 161  O27   O  O      0  -0.606   5.5106   0.6839  -2.4911
 161  N4    N  NH1    0  -0.670   5.0208   0.3057   0.1323
 161  C5    C  C      0   0.528   4.1938  -0.2717   1.0093
 161  O29   O  O      0  -0.500   4.5922  -0.7514   2.0670
 161  C6    C  CR6    0  -0.031   2.7446  -0.2886   0.6484
 161  C7    C  CR16   0  -0.256   1.8044  -0.3256   1.6735
 161  C8    C  CR16   0  -0.296   0.4498  -0.3449   1.3827
 161  C11   C  CR16   0  -0.281   2.3011  -0.3026  -0.6730
 161  C10   C  CR16   0  -0.265   0.9465  -0.3455  -0.9606
 161  C9    C  CR6    0   0.091   0.0055  -0.3609   0.0650
 161  C12   C  CH2    0  -0.337  -1.4692  -0.4336  -0.2278
 161  N13   N  NC1    0  -0.725  -1.8086   0.4231  -1.3545
 161  S14   S  S      0   1.366  -3.2606   0.2011  -2.1135
 161  O30   O  OS     0  -0.658  -3.3193  -1.2023  -2.4920
 161  O31   O  OS     0  -0.661  -3.3198   1.2323  -3.1376
 161  C15   C  CR6    0  -0.225  -4.5241   0.5086  -0.9301
 161  C16   C  CR16   0  -0.265  -5.0313  -0.5328  -0.1668
 161  C20   C  CR16   0  -0.225  -4.9712   1.8159  -0.7279
 161  C19   C  CR16   0  -0.347  -5.9207   2.0743   0.2341
 161  C18   C  CR6    0   0.387  -6.4385   1.0319   1.0183
 161  O23   O  OH1    0  -0.637  -7.3426   1.2912   1.9410
 161  C17   C  CR6    0  -0.276  -5.9845  -0.2885   0.8080
 161  C21   C  C      0   0.508  -6.5419  -1.4146   1.6416
 161  O32   O  OC    -1  -0.539  -6.1515  -2.5645   1.4440
 161  O22   O  O      0  -0.629  -7.4013  -1.0636   2.5124
 161  H11A  H  HCH3   0   0.269   7.6187  -0.9685   2.6088
 161  H12   H  HCH3   0   0.260   8.8256  -0.1513   1.6395
 161  H13A  H  HCH3   0   0.260   8.3499   0.5379   3.2082
 161  H3    H  HCH1   0   0.262   6.7647  -0.8410   0.2315
 161  H251  H  HCH2   0   0.250   6.9411   2.0660  -0.6696
 161  H252  H  HCH2   0   0.240   8.2390   0.8768  -0.6868
 161  H4    H  HNH1   0   0.420   4.7301   0.6056  -0.7979
 161  H7    H  HCR6   0   0.258   2.1306  -0.3226   2.7051
 161  H8    H  HCR6   0   0.260  -0.2692  -0.3485   2.1927
 161  H11   H  HCR6   0   0.253   3.0040  -0.3103  -1.4969
 161  H10   H  HCR6   0   0.260   0.6214  -0.3662  -1.9928
 161  H121  H  HCH2   0   0.282  -1.7318  -1.4611  -0.4861
 161  H122  H  HCH2   0   0.259  -2.0367  -0.1737   0.6719
 161  H13   H  HNC1   0   0.411  -1.6264   1.4068  -1.1809
 161  H16   H  HCR6   0   0.277  -4.6961  -1.5503  -0.3213
 161  H20   H  HCR6   0   0.280  -4.5865   2.6321  -1.3252
 161  H19   H  HCR6   0   0.269  -6.2770   3.0846   0.3900
 161  H23   H  HOH1   0   0.467  -7.5336   0.3552   2.3568

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
 161  C1   C2    single    1.498  0.020  1.498
 161  C1   H11A  single    0.970  0.020  1.090
 161  C1   H12   single    0.970  0.020  1.090
 161  C1   H13A  single    0.970  0.020  1.090
 161  C2   O24   double    1.208  0.020  1.208
 161  C2   C3    single    1.527  0.020  1.527
 161  C3   C25   single    1.537  0.020  1.537
 161  C3   N4    single    1.439  0.020  1.439
 161  C3   H3    single    0.970  0.020  1.090
 161  C25  C26   single    1.543  0.020  1.543
 161  C25  H251  single    0.970  0.020  1.090
 161  C25  H252  single    0.970  0.020  1.090
 161  C26  O28   deloc     1.239  0.020  1.239
 161  C26  O27   deloc     1.257  0.020  1.257
 161  N4   C5    single    1.337  0.020  1.337
 161  N4   H4    single    0.860  0.020  1.020
 161  C5   O29   double    1.228  0.020  1.228
 161  C5   C6    single    1.494  0.020  1.494
 161  C6   C7    aromatic  1.391  0.020  1.391
 161  C6   C11   aromatic  1.394  0.020  1.394
 161  C7   C8    aromatic  1.386  0.020  1.386
 161  C7   H7    single    0.930  0.020  1.080
 161  C8   C9    aromatic  1.391  0.020  1.391
 161  C8   H8    single    0.930  0.020  1.080
 161  C11  C10   aromatic  1.386  0.020  1.386
 161  C11  H11   single    0.930  0.020  1.080
 161  C10  C9    aromatic  1.392  0.020  1.392
 161  C10  H10   single    0.930  0.020  1.080
 161  C9   C12   single    1.505  0.020  1.505
 161  C12  N13   single    1.455  0.020  1.455
 161  C12  H121  single    0.970  0.020  1.090
 161  C12  H122  single    0.970  0.020  1.090
 161  N13  S14   single    1.653  0.020  1.653
 161  N13  H13   single    0.890  0.020  1.040
 161  S14  O30   double    1.455  0.020  1.455
 161  S14  O31   double    1.455  0.020  1.455
 161  S14  C15   single    1.758  0.020  1.758
 161  C15  C16   aromatic  1.387  0.020  1.387
 161  C15  C20   aromatic  1.396  0.020  1.396
 161  C16  C17   aromatic  1.385  0.020  1.385
 161  C16  H16   single    0.930  0.020  1.080
 161  C20  C19   aromatic  1.376  0.020  1.376
 161  C20  H20   single    0.930  0.020  1.080
 161  C19  C18   aromatic  1.403  0.020  1.403
 161  C19  H19   single    0.930  0.020  1.080
 161  C18  O23   single    1.318  0.020  1.318
 161  C18  C17   aromatic  1.412  0.020  1.412
 161  O23  H23   single    0.850  0.020  0.980
 161  C17  C21   single    1.508  0.020  1.508
 161  C21  O32   deloc     1.230  0.020  1.230
 161  C21  O22   deloc     1.273  0.020  1.273

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
 161  H13A  C1   H12   109.36  3.000
 161  H13A  C1   H11A  109.40  3.000
 161  H12   C1   H11A  106.57  3.000
 161  H13A  C1   C2    111.83  3.000
 161  H12   C1   C2    110.68  3.000
 161  H11A  C1   C2    108.86  3.000
 161  C3    C2   O24   121.14  3.000
 161  C3    C2   C1    115.45  3.000
 161  O24   C2   C1    123.34  3.000
 161  H3    C3   N4    110.23  3.000
 161  H3    C3   C25   108.64  3.000
 161  N4    C3   C25   110.25  3.000
 161  H3    C3   C2    108.56  3.000
 161  N4    C3   C2    111.21  3.000
 161  C25   C3   C2    107.88  3.000
 161  H252  C25  H251  107.31  3.000
 161  H252  C25  C26   110.22  3.000
 161  H251  C25  C26   108.11  3.000
 161  H252  C25  C3    108.56  3.000
 161  H251  C25  C3    108.41  3.000
 161  C26   C25  C3    114.01  3.000
 161  O27   C26  O28   126.25  3.000
 161  O27   C26  C25   115.89  3.000
 161  O28   C26  C25   117.85  3.000
 161  H4    N4   C5    123.31  3.000
 161  H4    N4   C3    113.86  3.000
 161  C5    N4   C3    120.71  3.000
 161  C6    C5   O29   121.24  3.000
 161  C6    C5   N4    116.53  3.000
 161  O29   C5   N4    122.22  3.000
 161  C11   C6   C7    118.89  3.000
 161  C11   C6   C5    122.54  3.000
 161  C7    C6   C5    118.55  3.000
 161  H7    C7   C8    119.66  3.000
 161  H7    C7   C6    119.91  3.000
 161  C8    C7   C6    120.42  3.000
 161  H8    C8   C9    119.77  3.000
 161  H8    C8   C7    119.47  3.000
 161  C9    C8   C7    120.75  3.000
 161  H11   C11  C10   118.46  3.000
 161  H11   C11  C6    120.98  3.000
 161  C10   C11  C6    120.54  3.000
 161  H10   C10  C9    119.96  3.000
 161  H10   C10  C11   119.48  3.000
 161  C9    C10  C11   120.56  3.000
 161  C12   C9   C10   121.30  3.000
 161  C12   C9   C8    119.86  3.000
 161  C10   C9   C8    118.82  3.000
 161  H122  C12  H121  107.05  3.000
 161  H122  C12  N13   112.05  3.000
 161  H121  C12  N13   108.35  3.000
 161  H122  C12  C9    109.66  3.000
 161  H121  C12  C9    109.10  3.000
 161  N13   C12  C9    110.52  3.000
 161  H13   N13  S14   111.48  3.000
 161  H13   N13  C12   113.34  3.000
 161  S14   N13  C12   118.75  3.000
 161  C15   S14  O31   108.70  3.000
 161  C15   S14  O30   108.35  3.000
 161  O31   S14  O30   119.94  3.000
 161  C15   S14  N13   107.38  3.000
 161  O31   S14  N13   105.29  3.000
 161  O30   S14  N13   106.53  3.000
 161  C20   C15  C16   120.40  3.000
 161  C20   C15  S14   119.43  3.000
 161  C16   C15  S14   120.12  3.000
 161  H16   C16  C17   118.64  3.000
 161  H16   C16  C15   120.93  3.000
 161  C17   C16  C15   120.43  3.000
 161  H20   C20  C19   119.31  3.000
 161  H20   C20  C15   120.82  3.000
 161  C19   C20  C15   119.87  3.000
 161  H19   C19  C18   119.43  3.000
 161  H19   C19  C20   120.20  3.000
 161  C18   C19  C20   120.38  3.000
 161  C17   C18  O23   120.60  3.000
 161  C17   C18  C19   119.52  3.000
 161  O23   C18  C19   119.88  3.000
 161  H23   O23  C18   103.21  3.000
 161  C21   C17  C18   119.81  3.000
 161  C21   C17  C16   120.78  3.000
 161  C18   C17  C16   119.41  3.000
 161  O22   C21  O32   125.58  3.000
 161  O22   C21  C17   114.96  3.000
 161  O32   C21  C17   119.46  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
 161  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 161  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 161  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 161  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 161  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 161  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 161  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 161  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 161  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 161  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 161  CONST_11  C17   C16  C15  C20     0.00   0.0  0
 161  CONST_12  C17   C18  C19  C20     0.00   0.0  0
 161  CONST_13  C8    C7   C6   C5    180.00   0.0  0
 161  CONST_14  C10   C11  C6   C5    180.00   0.0  0
 161  CONST_15  C12   C9   C8   C7    180.00   0.0  0
 161  CONST_16  C12   C9   C10  C11   180.00   0.0  0
 161  CONST_17  C17   C16  C15  S14   180.00   0.0  0
 161  CONST_18  C19   C20  C15  S14   180.00   0.0  0
 161  CONST_19  C21   C17  C16  C15   180.00   0.0  0
 161  CONST_20  O23   C18  C17  C16   180.00   0.0  0
 161  CONST_21  O23   C18  C19  C20   180.00   0.0  0
 161  CONST_22  C21   C17  C18  C19   180.00   0.0  0
 161  CONST_23  H8    C8   C7   C6    180.00   0.0  0
 161  CONST_24  H10   C10  C11  C6    180.00   0.0  0
 161  CONST_25  H11   C11  C6   C7    180.00   0.0  0
 161  CONST_26  H7    C7   C6   C11   180.00   0.0  0
 161  CONST_27  H19   C19  C20  C15   180.00   0.0  0
 161  CONST_28  H20   C20  C15  C16   180.00   0.0  0
 161  CONST_29  H16   C16  C15  C20   180.00   0.0  0
 161  CONST_30  C6    C5   N4   C3    180.00   0.0  0
 161  CONST_31  H4    N4   C5   C6      0.00   0.0  0
 161  CONST_32  O29   C5   N4   C3      0.00   0.0  0
 161  Var_01    C7    C6   C5   N4   -152.88  30.0  2
 161  Var_02    N13   C12  C9   C8    140.49  30.0  2
 161  Var_03    C16   C15  S14  N13   -91.35  30.0  2
 161  Var_04    O32   C21  C17  C16    -0.59  30.0  2
 161  Var_05    S14   N13  C12  C9    163.57  30.0  3
 161  Var_06    C15   S14  N13  C12    61.90  30.0  3
 161  Var_07    O28   C26  C25  C3   -125.66  30.0  3
 161  Var_08    H11A  C1   C2   O24   116.45  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 161  chir_01  C3  C2  C25  N4  positiv

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
 161  plan-1  C5   0.020
 161  plan-1  C6   0.020
 161  plan-1  C7   0.020
 161  plan-1  C8   0.020
 161  plan-1  C11  0.020
 161  plan-1  C10  0.020
 161  plan-1  C9   0.020
 161  plan-1  C12  0.020
 161  plan-1  H7   0.020
 161  plan-1  H8   0.020
 161  plan-1  H11  0.020
 161  plan-1  H10  0.020
 161  plan-2  S14  0.020
 161  plan-2  C15  0.020
 161  plan-2  C16  0.020
 161  plan-2  C20  0.020
 161  plan-2  C19  0.020
 161  plan-2  C18  0.020
 161  plan-2  O23  0.020
 161  plan-2  C17  0.020
 161  plan-2  C21  0.020
 161  plan-2  H16  0.020
 161  plan-2  H20  0.020
 161  plan-2  H19  0.020
 161  plan-3  C3   0.020
 161  plan-3  N4   0.020
 161  plan-3  C5   0.020
 161  plan-3  O29  0.020
 161  plan-3  C6   0.020
 161  plan-3  H4   0.020
 161  plan-4  C1   0.020
 161  plan-4  C2   0.020
 161  plan-4  O24  0.020
 161  plan-4  C3   0.020
 161  plan-5  C25  0.020
 161  plan-5  C26  0.020
 161  plan-5  O28  0.020
 161  plan-5  O27  0.020
 161  plan-6  C17  0.020
 161  plan-6  C21  0.020
 161  plan-6  O32  0.020
 161  plan-6  O22  0.020

