# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 20:09:13 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: 5-{[(5S)-6-{[(1S)-1-(carboxymethyl)-2-oxopropyl]amino}-6-oxo-5-phenylhexyl]sulfamoyl}-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CCCCN[S](=O)(=O)c1ccc(O)c(c1)C(O)=O)c2ccccc2
#
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
 5PH  5PH  '5-{[(5S)-6-{[(1S)-1-(carboxymethyl)-2-oxopropyl]amino}-6-oxo-5-phenylhexyl]sulfamoyl}-2-hydroxybenzoic acid'  ligand  64  36  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5PH
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
 5PH  O32   O  O     0  -0.471  32.7320  62.8357   6.0145
 5PH  C16   C  C     0   0.587  32.6391  61.7459   6.5510
 5PH  N13   N  NH1   0  -0.639  33.2172  60.6306   6.0526
 5PH  C9    C  CH1   0  -0.217  34.1031  60.6131   4.9166
 5PH  C25   C  CH2   0  -0.590  35.4490  60.0062   5.2819
 5PH  C26   C  C     0   0.560  36.1727  60.8063   6.3308
 5PH  O30   O  OH1   0  -0.593  37.1178  60.0883   6.9267
 5PH  O28   O  O     0  -0.433  35.9596  61.9636   6.5898
 5PH  C35   C  C     0   0.429  33.4629  59.9107   3.7203
 5PH  C36   C  CH3   0  -0.779  32.0007  60.1688   3.4988
 5PH  O5    O  O     0  -0.391  34.1166  59.2066   2.9875
 5PH  C19   C  CH1   0  -0.454  31.9046  61.5233   7.8709
 5PH  C20   C  CR6   0   0.107  30.9261  60.3717   7.8058
 5PH  C22   C  CR16  0  -0.285  30.0498  60.2172   6.7321
 5PH  C24   C  CR16  0  -0.243  29.1323  59.1772   6.7068
 5PH  C34   C  CR16  0  -0.269  29.0724  58.2732   7.7602
 5PH  C33   C  CR16  0  -0.240  29.9377  58.4175   8.8353
 5PH  C31   C  CR16  0  -0.306  30.8575  59.4585   8.8543
 5PH  C4    C  CH2   0  -0.414  31.2737  62.8022   8.4343
 5PH  C1    C  CH2   0  -0.448  30.0417  63.3316   7.7086
 5PH  C12   C  CH2   0  -0.444  29.5594  64.6717   8.2580
 5PH  C8    C  CH2   0  -0.267  29.1531  64.5955   9.7213
 5PH  N2    N  NC1   0  -0.742  28.5962  65.8758  10.1491
 5PH  S7    S  S     0   1.384  28.4907  66.1729  11.7645
 5PH  O3    O  OS    0  -0.663  27.6921  67.3830  11.8994
 5PH  O6    O  OS    0  -0.655  28.1006  64.9934  12.5276
 5PH  C11   C  CR6   0  -0.222  30.1721  66.5268  12.1678
 5PH  C21   C  CR16  0  -0.212  30.7827  67.6185  11.5766
 5PH  C23   C  CR6   0  -0.176  32.0953  67.9572  11.8878
 5PH  C29   C  C     0   0.552  32.7413  69.1144  11.2197
 5PH  O17   O  OH1   0  -0.596  31.8596  69.8767  10.5824
 5PH  O14   O  O     0  -0.426  33.9228  69.3522  11.2332
 5PH  C15   C  CR6   0   0.394  32.7901  67.1748  12.8330
 5PH  O10   O  OH1   0  -0.585  34.0360  67.4969  13.1598
 5PH  C18   C  CR16  0  -0.377  32.1538  66.0804  13.4242
 5PH  C27   C  CR16  0  -0.214  30.8557  65.7534  13.0973
 5PH  H13   H  HNH1  0   0.405  33.0838  59.7595   6.5446
 5PH  H9    H  HCH1  0   0.307  34.2419  61.6532   4.6028
 5PH  H251  H  HCH2  0   0.308  36.0957  59.9671   4.4013
 5PH  H252  H  HCH2  0   0.288  35.3318  58.9726   5.6163
 5PH  H30   H  HOH1  0   0.481  37.6013  60.6387   7.5612
 5PH  H361  H  HCH3  0   0.262  31.7427  61.2096   3.6959
 5PH  H362  H  HCH3  0   0.271  31.7154  59.9072   2.4822
 5PH  H363  H  HCH3  0   0.272  31.4139  59.5577   4.1884
 5PH  H19   H  HCH1  0   0.292  32.6900  61.2346   8.5800
 5PH  H22   H  HCR6  0   0.254  30.0752  60.9155   5.9040
 5PH  H24   H  HCR6  0   0.258  28.4620  59.0739   5.8633
 5PH  H34   H  HCR6  0   0.257  28.3577  57.4609   7.7406
 5PH  H33   H  HCR6  0   0.257  29.9015  57.7179   9.6603
 5PH  H31   H  HCR6  0   0.254  31.5342  59.5598   9.6948
 5PH  H41   H  HCH2  0   0.235  32.0395  63.5818   8.4723
 5PH  H42   H  HCH2  0   0.239  31.0179  62.5848   9.4745
 5PH  H11   H  HCH2  0   0.226  29.2277  62.6050   7.7755
 5PH  H12   H  HCH2  0   0.240  30.2588  63.4580   6.6469
 5PH  H121  H  HCH2  0   0.239  28.7039  65.0089   7.6655
 5PH  H122  H  HCH2  0   0.231  30.3395  65.4293   8.1418
 5PH  H81   H  HCH2  0   0.246  30.0294  64.3828  10.3373
 5PH  H82   H  HCH2  0   0.245  28.4417  63.7783   9.8781
 5PH  HN2   H  HNC1  0   0.412  27.7361  66.1356   9.6755
 5PH  H21   H  HCR6  0   0.296  30.2376  68.2071  10.8516
 5PH  H17   H  HOH1  0   0.489  32.3183  70.6020  10.1332
 5PH  H10   H  HOH1  0   0.488  34.3713  66.8967  13.8374
 5PH  H18   H  HCR6  0   0.295  32.6891  65.4796  14.1501
 5PH  H27   H  HCR6  0   0.295  30.3873  64.8990  13.5656

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
 5PH  O32  C16   double    1.218  0.020  1.218
 5PH  C16  N13   single    1.351  0.020  1.351
 5PH  C16  C19   single    1.527  0.020  1.527
 5PH  N13  C9    single    1.441  0.020  1.441
 5PH  N13  H13   single    0.860  0.020  1.020
 5PH  C9   C25   single    1.521  0.020  1.521
 5PH  C9   C35   single    1.528  0.020  1.528
 5PH  C9   H9    single    0.970  0.020  1.090
 5PH  C25  C26   single    1.505  0.020  1.505
 5PH  C25  H251  single    0.970  0.020  1.090
 5PH  C25  H252  single    0.970  0.020  1.090
 5PH  C26  O30   single    1.328  0.020  1.328
 5PH  C26  O28   double    1.205  0.020  1.205
 5PH  O30  H30   single    0.850  0.020  0.980
 5PH  C35  C36   single    1.501  0.020  1.501
 5PH  C35  O5    double    1.208  0.020  1.208
 5PH  C36  H361  single    0.970  0.020  1.090
 5PH  C36  H362  single    0.970  0.020  1.090
 5PH  C36  H363  single    0.970  0.020  1.090
 5PH  C19  C20   single    1.513  0.020  1.513
 5PH  C19  C4    single    1.533  0.020  1.533
 5PH  C19  H19   single    0.970  0.020  1.090
 5PH  C20  C22   aromatic  1.394  0.020  1.394
 5PH  C20  C31   aromatic  1.392  0.020  1.392
 5PH  C22  C24   aromatic  1.387  0.020  1.387
 5PH  C22  H22   single    0.930  0.020  1.080
 5PH  C24  C34   aromatic  1.389  0.020  1.389
 5PH  C24  H24   single    0.930  0.020  1.080
 5PH  C34  C33   aromatic  1.388  0.020  1.388
 5PH  C34  H34   single    0.930  0.020  1.080
 5PH  C33  C31   aromatic  1.389  0.020  1.389
 5PH  C33  H33   single    0.930  0.020  1.080
 5PH  C31  H31   single    0.930  0.020  1.080
 5PH  C4   C1    single    1.525  0.020  1.525
 5PH  C4   H41   single    0.970  0.020  1.090
 5PH  C4   H42   single    0.970  0.020  1.090
 5PH  C1   C12   single    1.526  0.020  1.526
 5PH  C1   H11   single    0.970  0.020  1.090
 5PH  C1   H12   single    0.970  0.020  1.090
 5PH  C12  C8    single    1.521  0.020  1.521
 5PH  C12  H121  single    0.970  0.020  1.090
 5PH  C12  H122  single    0.970  0.020  1.090
 5PH  C8   N2    single    1.460  0.020  1.460
 5PH  C8   H81   single    0.970  0.020  1.090
 5PH  C8   H82   single    0.970  0.020  1.090
 5PH  N2   S7    single    1.646  0.020  1.646
 5PH  N2   HN2   single    0.890  0.020  1.040
 5PH  S7   O3    double    1.456  0.020  1.456
 5PH  S7   O6    double    1.458  0.020  1.458
 5PH  S7   C11   single    1.765  0.020  1.765
 5PH  C11  C21   aromatic  1.384  0.020  1.384
 5PH  C11  C27   aromatic  1.389  0.020  1.389
 5PH  C21  C23   aromatic  1.391  0.020  1.391
 5PH  C21  H21   single    0.930  0.020  1.080
 5PH  C23  C29   single    1.484  0.020  1.484
 5PH  C23  C15   aromatic  1.410  0.020  1.410
 5PH  C29  O17   single    1.328  0.020  1.328
 5PH  C29  O14   double    1.205  0.020  1.205
 5PH  O17  H17   single    0.850  0.020  0.980
 5PH  C15  O10   single    1.328  0.020  1.328
 5PH  C15  C18   aromatic  1.397  0.020  1.397
 5PH  O10  H10   single    0.850  0.020  0.980
 5PH  C18  C27   aromatic  1.378  0.020  1.378
 5PH  C18  H18   single    0.930  0.020  1.080
 5PH  C27  H27   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
 5PH  C19   C16  N13   113.85  3.000
 5PH  C19   C16  O32   123.22  3.000
 5PH  N13   C16  O32   122.90  3.000
 5PH  H13   N13  C9    117.08  3.000
 5PH  H13   N13  C16   118.42  3.000
 5PH  C9    N13  C16   124.33  3.000
 5PH  H9    C9   C35   105.39  3.000
 5PH  H9    C9   C25   109.62  3.000
 5PH  C35   C9   C25   112.05  3.000
 5PH  H9    C9   N13   106.99  3.000
 5PH  C35   C9   N13   111.43  3.000
 5PH  C25   C9   N13   111.08  3.000
 5PH  H252  C25  H251  106.03  3.000
 5PH  H252  C25  C26   109.95  3.000
 5PH  H251  C25  C26   107.22  3.000
 5PH  H252  C25  C9    110.86  3.000
 5PH  H251  C25  C9    110.14  3.000
 5PH  C26   C25  C9    112.39  3.000
 5PH  O28   C26  O30   123.27  3.000
 5PH  O28   C26  C25   125.14  3.000
 5PH  O30   C26  C25   111.57  3.000
 5PH  H30   O30  C26   109.98  3.000
 5PH  O5    C35  C36   122.52  3.000
 5PH  O5    C35  C9    121.07  3.000
 5PH  C36   C35  C9    116.40  3.000
 5PH  H363  C36  H362  108.33  3.000
 5PH  H363  C36  H361  107.02  3.000
 5PH  H362  C36  H361  109.66  3.000
 5PH  H363  C36  C35   109.51  3.000
 5PH  H362  C36  C35   110.61  3.000
 5PH  H361  C36  C35   111.59  3.000
 5PH  H19   C19  C4    106.06  3.000
 5PH  H19   C19  C20   106.90  3.000
 5PH  C4    C19  C20   112.62  3.000
 5PH  H19   C19  C16   104.65  3.000
 5PH  C4    C19  C16   113.20  3.000
 5PH  C20   C19  C16   112.64  3.000
 5PH  C31   C20  C22   118.44  3.000
 5PH  C31   C20  C19   119.92  3.000
 5PH  C22   C20  C19   121.60  3.000
 5PH  H22   C22  C24   118.99  3.000
 5PH  H22   C22  C20   120.16  3.000
 5PH  C24   C22  C20   120.85  3.000
 5PH  H24   C24  C34   120.14  3.000
 5PH  H24   C24  C22   119.70  3.000
 5PH  C34   C24  C22   120.17  3.000
 5PH  H34   C34  C33   120.26  3.000
 5PH  H34   C34  C24   120.21  3.000
 5PH  C33   C34  C24   119.53  3.000
 5PH  H33   C33  C31   119.74  3.000
 5PH  H33   C33  C34   120.17  3.000
 5PH  C31   C33  C34   120.09  3.000
 5PH  H31   C31  C33   119.61  3.000
 5PH  H31   C31  C20   119.47  3.000
 5PH  C33   C31  C20   120.92  3.000
 5PH  H42   C4   H41   105.82  3.000
 5PH  H42   C4   C1    109.44  3.000
 5PH  H41   C4   C1    109.57  3.000
 5PH  H42   C4   C19   106.26  3.000
 5PH  H41   C4   C19   108.62  3.000
 5PH  C1    C4   C19   116.57  3.000
 5PH  H12   C1   H11   106.54  3.000
 5PH  H12   C1   C12   108.15  3.000
 5PH  H11   C1   C12   109.04  3.000
 5PH  H12   C1   C4    110.03  3.000
 5PH  H11   C1   C4    109.99  3.000
 5PH  C12   C1   C4    112.88  3.000
 5PH  H122  C12  H121  106.66  3.000
 5PH  H122  C12  C8    109.12  3.000
 5PH  H121  C12  C8    109.13  3.000
 5PH  H122  C12  C1    110.15  3.000
 5PH  H121  C12  C1    108.83  3.000
 5PH  C8    C12  C1    112.76  3.000
 5PH  H82   C8   H81   107.17  3.000
 5PH  H82   C8   N2    111.39  3.000
 5PH  H81   C8   N2    108.16  3.000
 5PH  H82   C8   C12   110.42  3.000
 5PH  H81   C8   C12   109.77  3.000
 5PH  N2    C8   C12   109.87  3.000
 5PH  HN2   N2   S7    110.93  3.000
 5PH  HN2   N2   C8    114.25  3.000
 5PH  S7    N2   C8    118.05  3.000
 5PH  C11   S7   O6    107.31  3.000
 5PH  C11   S7   O3    109.56  3.000
 5PH  O6    S7   O3    118.50  3.000
 5PH  C11   S7   N2    101.50  3.000
 5PH  O6    S7   N2    112.63  3.000
 5PH  O3    S7   N2    106.03  3.000
 5PH  C27   C11  C21   120.54  3.000
 5PH  C27   C11  S7    120.67  3.000
 5PH  C21   C11  S7    118.75  3.000
 5PH  H21   C21  C23   119.56  3.000
 5PH  H21   C21  C11   119.57  3.000
 5PH  C23   C21  C11   120.86  3.000
 5PH  C15   C23  C29   121.33  3.000
 5PH  C15   C23  C21   118.68  3.000
 5PH  C29   C23  C21   119.99  3.000
 5PH  O14   C29  O17   122.88  3.000
 5PH  O14   C29  C23   125.13  3.000
 5PH  O17   C29  C23   111.99  3.000
 5PH  H17   O17  C29   109.75  3.000
 5PH  C18   C15  O10   120.87  3.000
 5PH  C18   C15  C23   119.60  3.000
 5PH  O10   C15  C23   119.53  3.000
 5PH  H10   O10  C15   110.36  3.000
 5PH  H18   C18  C27   119.52  3.000
 5PH  H18   C18  C15   119.52  3.000
 5PH  C27   C18  C15   120.96  3.000
 5PH  H27   C27  C18   119.53  3.000
 5PH  H27   C27  C11   121.11  3.000
 5PH  C18   C27  C11   119.36  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
 5PH  CONST_01  C34   C24  C22  C20     0.00   0.0  0
 5PH  CONST_02  C34   C33  C31  C20     0.00   0.0  0
 5PH  CONST_03  C33   C31  C20  C22     0.00   0.0  0
 5PH  CONST_04  C33   C34  C24  C22     0.00   0.0  0
 5PH  CONST_05  C31   C20  C22  C24     0.00   0.0  0
 5PH  CONST_06  C31   C33  C34  C24     0.00   0.0  0
 5PH  CONST_07  C15   C23  C21  C11     0.00   0.0  0
 5PH  CONST_08  C15   C18  C27  C11     0.00   0.0  0
 5PH  CONST_09  C18   C27  C11  C21     0.00   0.0  0
 5PH  CONST_10  C18   C15  C23  C21     0.00   0.0  0
 5PH  CONST_11  C27   C11  C21  C23     0.00   0.0  0
 5PH  CONST_12  C27   C18  C15  C23     0.00   0.0  0
 5PH  CONST_13  C24   C22  C20  C19   180.00   0.0  0
 5PH  CONST_14  C33   C31  C20  C19   180.00   0.0  0
 5PH  CONST_15  C23   C21  C11  S7    180.00   0.0  0
 5PH  CONST_16  C18   C27  C11  S7    180.00   0.0  0
 5PH  CONST_17  C29   C23  C21  C11   180.00   0.0  0
 5PH  CONST_18  O10   C15  C23  C21   180.00   0.0  0
 5PH  CONST_19  C18   C15  C23  C29   180.00   0.0  0
 5PH  CONST_20  C27   C18  C15  O10   180.00   0.0  0
 5PH  CONST_21  H24   C24  C22  C20   180.00   0.0  0
 5PH  CONST_22  H33   C33  C31  C20   180.00   0.0  0
 5PH  CONST_23  H31   C31  C20  C22   180.00   0.0  0
 5PH  CONST_24  H34   C34  C24  C22   180.00   0.0  0
 5PH  CONST_25  H22   C22  C24  C34   180.00   0.0  0
 5PH  CONST_26  H18   C18  C27  C11   180.00   0.0  0
 5PH  CONST_27  H27   C27  C11  C21   180.00   0.0  0
 5PH  CONST_28  H21   C21  C23  C15   180.00   0.0  0
 5PH  CONST_29  H17   O17  C29  C23   180.00   0.0  0
 5PH  CONST_30  C9    N13  C16  O32     0.00   0.0  0
 5PH  CONST_31  C19   C16  N13  C9    180.00   0.0  0
 5PH  CONST_32  H13   N13  C16  O32   180.00   0.0  0
 5PH  CONST_33  H30   O30  C26  C25   180.00   0.0  0
 5PH  Var_01    C21   C11  S7   N2     62.17  30.0  2
 5PH  Var_02    O17   C29  C23  C21    13.40  30.0  2
 5PH  Var_03    C11   S7   N2   C8     75.64  30.0  3
 5PH  Var_04    O30   C26  C25  C9    161.04  30.0  3
 5PH  Var_05    C12   C1   C4   C19  -174.73  30.0  3
 5PH  Var_06    C8    C12  C1   C4    -61.15  30.0  3
 5PH  Var_07    N2    C8   C12  C1   -175.14  30.0  3
 5PH  Var_08    S7    N2   C8   C12  -162.78  30.0  3
 5PH  Var_09    H361  C36  C35  C9     39.26  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
 5PH  chir_01  C9   N13  C25  C35  negativ
 5PH  chir_02  C19  C16  C20  C4   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
 5PH  plan-1  C19  0.020
 5PH  plan-1  C20  0.020
 5PH  plan-1  C22  0.020
 5PH  plan-1  C24  0.020
 5PH  plan-1  C34  0.020
 5PH  plan-1  C33  0.020
 5PH  plan-1  C31  0.020
 5PH  plan-1  H22  0.020
 5PH  plan-1  H24  0.020
 5PH  plan-1  H34  0.020
 5PH  plan-1  H33  0.020
 5PH  plan-1  H31  0.020
 5PH  plan-2  S7   0.020
 5PH  plan-2  C11  0.020
 5PH  plan-2  C21  0.020
 5PH  plan-2  C23  0.020
 5PH  plan-2  C29  0.020
 5PH  plan-2  C15  0.020
 5PH  plan-2  O10  0.020
 5PH  plan-2  C18  0.020
 5PH  plan-2  C27  0.020
 5PH  plan-2  H21  0.020
 5PH  plan-2  H18  0.020
 5PH  plan-2  H27  0.020
 5PH  plan-3  O32  0.020
 5PH  plan-3  C16  0.020
 5PH  plan-3  N13  0.020
 5PH  plan-3  C9   0.020
 5PH  plan-3  C19  0.020
 5PH  plan-3  H13  0.020
 5PH  plan-4  C9   0.020
 5PH  plan-4  C35  0.020
 5PH  plan-4  C36  0.020
 5PH  plan-4  O5   0.020
 5PH  plan-5  C25  0.020
 5PH  plan-5  C26  0.020
 5PH  plan-5  O30  0.020
 5PH  plan-5  O28  0.020
 5PH  plan-5  H30  0.020
 5PH  plan-6  C23  0.020
 5PH  plan-6  C29  0.020
 5PH  plan-6  O17  0.020
 5PH  plan-6  O14  0.020
 5PH  plan-6  H17  0.020

