# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 20:52:42 2020
#   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  62  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.493   4.1003   0.7905   2.0225
 5PH  C16   C  C      0   0.601   3.9335   0.1973   0.9662
 5PH  N13   N  NH1    0  -0.634   4.9500  -0.4049   0.3299
 5PH  C9    C  CH1    0  -0.163   6.3003  -0.2899   0.8112
 5PH  C25   C  CH2    0  -0.618   7.2335  -1.1301  -0.0546
 5PH  C26   C  C      0   0.422   6.9975  -2.6535   0.0782
 5PH  O30   O  OC    -1  -0.609   7.2404  -3.3324  -0.9368
 5PH  O28   O  O      0  -0.599   6.6237  -3.0696   1.1900
 5PH  C35   C  C      0   0.398   6.7711   1.1583   0.7971
 5PH  C36   C  CH3    0  -0.778   7.8091   1.5015   1.8259
 5PH  O5    O  O      0  -0.397   6.3379   1.9639   0.0072
 5PH  C19   C  CH1    0  -0.470   2.5569   0.0409   0.3186
 5PH  C20   C  CR6    0   0.093   2.6182   0.1154  -1.1885
 5PH  C22   C  CR16   0  -0.300   2.1564  -0.9357  -1.9735
 5PH  C24   C  CR16   0  -0.242   2.1806  -0.8546  -3.3611
 5PH  C34   C  CR16   0  -0.268   2.6698   0.2855  -3.9809
 5PH  C33   C  CR16   0  -0.244   3.1388   1.3402  -3.2054
 5PH  C31   C  CR16   0  -0.273   3.1154   1.2545  -1.8220
 5PH  C4    C  CH2    0  -0.400   1.5526   1.0385   0.9013
 5PH  C1    C  CH2    0  -0.423   0.1328   0.8061   0.4033
 5PH  C12   C  CH2    0  -0.436  -0.8701   1.7245   1.0902
 5PH  C8    C  CH2    0  -0.275  -2.2863   1.4780   0.5970
 5PH  N2    N  NC1    0  -0.726  -3.2243   2.3166   1.3407
 5PH  S7    S  S      0   1.367  -4.7829   2.4208   0.8047
 5PH  O3    O  OS     0  -0.663  -4.7268   2.9449  -0.5520
 5PH  O6    O  OS     0  -0.667  -5.4996   3.1589   1.8347
 5PH  C11   C  CR6    0  -0.228  -5.4319   0.7868   0.7271
 5PH  C21   C  CR16   0  -0.263  -5.4245   0.0902  -0.4712
 5PH  C23   C  CR6    0  -0.276  -5.8983  -1.2104  -0.5308
 5PH  C29   C  C      0   0.507  -5.8977  -1.9720  -1.8316
 5PH  O17   O  OC    -1  -0.540  -5.4532  -1.4361  -2.8463
 5PH  O14   O  O      0  -0.630  -6.3745  -3.1503  -1.7660
 5PH  C15   C  CR6    0   0.385  -6.3908  -1.8231   0.6414
 5PH  O10   O  OH1    0  -0.638  -6.8542  -3.0565   0.6093
 5PH  C18   C  CR16   0  -0.346  -6.3875  -1.1077   1.8490
 5PH  C27   C  CR16   0  -0.225  -5.9116   0.1831   1.8914
 5PH  H13   H  HNH1   0   0.399   4.7933  -0.8001  -0.5837
 5PH  H9    H  HCH1   0   0.260   6.3611  -0.6629   1.8370
 5PH  H251  H  HCH2   0   0.235   7.1555  -0.8166  -1.0996
 5PH  H252  H  HCH2   0   0.262   8.2691  -0.9339   0.2434
 5PH  H361  H  HCH3   0   0.261   8.3095   2.4404   1.5999
 5PH  H362  H  HCH3   0   0.272   7.3066   1.5957   2.7920
 5PH  H363  H  HCH3   0   0.257   8.5499   0.7090   1.9388
 5PH  H19   H  HCH1   0   0.288   2.2176  -0.9680   0.5876
 5PH  H22   H  HCR6   0   0.254   1.7707  -1.8281  -1.4947
 5PH  H24   H  HCR6   0   0.255   1.8162  -1.6840  -3.9536
 5PH  H34   H  HCR6   0   0.255   2.6901   0.3533  -5.0610
 5PH  H33   H  HCR6   0   0.255   3.5301   2.2304  -3.6808
 5PH  H31   H  HCR6   0   0.249   3.4968   2.0810  -1.2337
 5PH  H41   H  HCH2   0   0.236   1.5668   0.9549   1.9900
 5PH  H42   H  HCH2   0   0.226   1.8657   2.0602   0.6648
 5PH  H11   H  HCH2   0   0.228   0.0796   0.9556  -0.6789
 5PH  H12   H  HCH2   0   0.218  -0.1497  -0.2368   0.5837
 5PH  H121  H  HCH2   0   0.228  -0.8264   1.5626   2.1723
 5PH  H122  H  HCH2   0   0.233  -0.6036   2.7705   0.9161
 5PH  H81   H  HCH2   0   0.254  -2.3574   1.7331  -0.4609
 5PH  H82   H  HCH2   0   0.233  -2.5360   0.4151   0.6968
 5PH  HN2   H  HNC1   0   0.404  -3.1968   2.1449   2.3413
 5PH  H21   H  HCR6   0   0.275  -5.0587   0.5496  -1.3798
 5PH  H10   H  HOH1   0   0.466  -6.7439  -3.3262  -0.3909
 5PH  H18   H  HCR6   0   0.268  -6.7658  -1.5784   2.7473
 5PH  H27   H  HCR6   0   0.280  -5.9211   0.7205   2.8310

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    1.223  0.020  1.223
 5PH  C16  N13   single    1.342  0.020  1.342
 5PH  C16  C19   single    1.529  0.020  1.529
 5PH  N13  C9    single    1.438  0.020  1.438
 5PH  N13  H13   single    0.860  0.020  1.020
 5PH  C9   C25   single    1.525  0.020  1.525
 5PH  C9   C35   single    1.523  0.020  1.523
 5PH  C9   H9    single    0.970  0.020  1.090
 5PH  C25  C26   single    1.547  0.020  1.547
 5PH  C25  H251  single    0.970  0.020  1.090
 5PH  C25  H252  single    0.970  0.020  1.090
 5PH  C26  O30   deloc     1.245  0.020  1.245
 5PH  C26  O28   deloc     1.245  0.020  1.245
 5PH  C35  C36   single    1.501  0.020  1.501
 5PH  C35  O5    double    1.209  0.020  1.209
 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    1.510  0.020  1.510
 5PH  C19  C4    single    1.531  0.020  1.531
 5PH  C19  H19   single    0.970  0.020  1.090
 5PH  C20  C22   aromatic  1.391  0.020  1.391
 5PH  C20  C31   aromatic  1.395  0.020  1.395
 5PH  C22  C24   aromatic  1.390  0.020  1.390
 5PH  C22  H22   single    0.930  0.020  1.080
 5PH  C24  C34   aromatic  1.387  0.020  1.387
 5PH  C24  H24   single    0.930  0.020  1.080
 5PH  C34  C33   aromatic  1.391  0.020  1.391
 5PH  C34  H34   single    0.930  0.020  1.080
 5PH  C33  C31   aromatic  1.386  0.020  1.386
 5PH  C33  H33   single    0.930  0.020  1.080
 5PH  C31  H31   single    0.930  0.020  1.080
 5PH  C4   C1    single    1.523  0.020  1.523
 5PH  C4   H41   single    0.970  0.020  1.090
 5PH  C4   H42   single    0.970  0.020  1.090
 5PH  C1   C12   single    1.523  0.020  1.523
 5PH  C1   H11   single    0.970  0.020  1.090
 5PH  C1   H12   single    0.970  0.020  1.090
 5PH  C12  C8    single    1.520  0.020  1.520
 5PH  C12  H121  single    0.970  0.020  1.090
 5PH  C12  H122  single    0.970  0.020  1.090
 5PH  C8   N2    single    1.462  0.020  1.462
 5PH  C8   H81   single    0.970  0.020  1.090
 5PH  C8   H82   single    0.970  0.020  1.090
 5PH  N2   S7    single    1.651  0.020  1.651
 5PH  N2   HN2   single    0.890  0.020  1.040
 5PH  S7   O3    double    1.455  0.020  1.455
 5PH  S7   O6    double    1.456  0.020  1.456
 5PH  S7   C11   single    1.760  0.020  1.760
 5PH  C11  C21   aromatic  1.386  0.020  1.386
 5PH  C11  C27   aromatic  1.396  0.020  1.396
 5PH  C21  C23   aromatic  1.385  0.020  1.385
 5PH  C21  H21   single    0.930  0.020  1.080
 5PH  C23  C29   single    1.507  0.020  1.507
 5PH  C23  C15   aromatic  1.411  0.020  1.411
 5PH  C29  O17   deloc     1.231  0.020  1.231
 5PH  C29  O14   deloc     1.273  0.020  1.273
 5PH  C15  O10   single    1.318  0.020  1.318
 5PH  C15  C18   aromatic  1.404  0.020  1.404
 5PH  O10  H10   single    0.850  0.020  0.980
 5PH  C18  C27   aromatic  1.376  0.020  1.376
 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   115.79  3.000
 5PH  C19   C16  O32   122.56  3.000
 5PH  N13   C16  O32   121.60  3.000
 5PH  H13   N13  C9    118.74  3.000
 5PH  H13   N13  C16   119.22  3.000
 5PH  C9    N13  C16   121.11  3.000
 5PH  H9    C9   C35   108.41  3.000
 5PH  H9    C9   C25   108.10  3.000
 5PH  C35   C9   C25   109.24  3.000
 5PH  H9    C9   N13   109.82  3.000
 5PH  C35   C9   N13   111.30  3.000
 5PH  C25   C9   N13   109.91  3.000
 5PH  H252  C25  H251  106.02  3.000
 5PH  H252  C25  C26   107.29  3.000
 5PH  H251  C25  C26   110.69  3.000
 5PH  H252  C25  C9    108.99  3.000
 5PH  H251  C25  C9    109.92  3.000
 5PH  C26   C25  C9    113.60  3.000
 5PH  O28   C26  O30   127.20  3.000
 5PH  O28   C26  C25   116.85  3.000
 5PH  O30   C26  C25   115.92  3.000
 5PH  O5    C35  C36   122.91  3.000
 5PH  O5    C35  C9    121.95  3.000
 5PH  C36   C35  C9    115.14  3.000
 5PH  H363  C36  H362  106.46  3.000
 5PH  H363  C36  H361  109.65  3.000
 5PH  H362  C36  H361  108.71  3.000
 5PH  H363  C36  C35   111.99  3.000
 5PH  H362  C36  C35   107.91  3.000
 5PH  H361  C36  C35   111.90  3.000
 5PH  H19   C19  C4    107.63  3.000
 5PH  H19   C19  C20   107.61  3.000
 5PH  C4    C19  C20   111.99  3.000
 5PH  H19   C19  C16   105.56  3.000
 5PH  C4    C19  C16   111.26  3.000
 5PH  C20   C19  C16   112.40  3.000
 5PH  C31   C20  C22   118.63  3.000
 5PH  C31   C20  C19   120.53  3.000
 5PH  C22   C20  C19   120.83  3.000
 5PH  H22   C22  C24   119.69  3.000
 5PH  H22   C22  C20   119.42  3.000
 5PH  C24   C22  C20   120.89  3.000
 5PH  H24   C24  C34   120.26  3.000
 5PH  H24   C24  C22   119.72  3.000
 5PH  C34   C24  C22   120.02  3.000
 5PH  H34   C34  C33   120.18  3.000
 5PH  H34   C34  C24   120.27  3.000
 5PH  C33   C34  C24   119.55  3.000
 5PH  H33   C33  C31   119.69  3.000
 5PH  H33   C33  C34   120.05  3.000
 5PH  C31   C33  C34   120.26  3.000
 5PH  H31   C31  C33   119.25  3.000
 5PH  H31   C31  C20   120.11  3.000
 5PH  C33   C31  C20   120.64  3.000
 5PH  H42   C4   H41   106.46  3.000
 5PH  H42   C4   C1    109.79  3.000
 5PH  H41   C4   C1    109.06  3.000
 5PH  H42   C4   C19   109.78  3.000
 5PH  H41   C4   C19   108.73  3.000
 5PH  C1    C4   C19   112.82  3.000
 5PH  H12   C1   H11   106.29  3.000
 5PH  H12   C1   C12   109.27  3.000
 5PH  H11   C1   C12   109.37  3.000
 5PH  H12   C1   C4    109.39  3.000
 5PH  H11   C1   C4    110.37  3.000
 5PH  C12   C1   C4    111.98  3.000
 5PH  H122  C12  H121  106.80  3.000
 5PH  H122  C12  C8    109.30  3.000
 5PH  H121  C12  C8    109.51  3.000
 5PH  H122  C12  C1    110.15  3.000
 5PH  H121  C12  C1    109.28  3.000
 5PH  C8    C12  C1    111.67  3.000
 5PH  H82   C8   H81   107.47  3.000
 5PH  H82   C8   N2    111.33  3.000
 5PH  H81   C8   N2    108.52  3.000
 5PH  H82   C8   C12   109.87  3.000
 5PH  H81   C8   C12   109.73  3.000
 5PH  N2    C8   C12   109.87  3.000
 5PH  HN2   N2   S7    110.85  3.000
 5PH  HN2   N2   C8    112.76  3.000
 5PH  S7    N2   C8    118.47  3.000
 5PH  C11   S7   O6    108.68  3.000
 5PH  C11   S7   O3    107.91  3.000
 5PH  O6    S7   O3    119.73  3.000
 5PH  C11   S7   N2    107.68  3.000
 5PH  O6    S7   N2    105.48  3.000
 5PH  O3    S7   N2    106.80  3.000
 5PH  C27   C11  C21   120.35  3.000
 5PH  C27   C11  S7    119.43  3.000
 5PH  C21   C11  S7    120.18  3.000
 5PH  H21   C21  C23   118.56  3.000
 5PH  H21   C21  C11   120.96  3.000
 5PH  C23   C21  C11   120.47  3.000
 5PH  C15   C23  C29   119.83  3.000
 5PH  C15   C23  C21   119.41  3.000
 5PH  C29   C23  C21   120.75  3.000
 5PH  O14   C29  O17   125.51  3.000
 5PH  O14   C29  C23   115.04  3.000
 5PH  O17   C29  C23   119.45  3.000
 5PH  C18   C15  O10   119.92  3.000
 5PH  C18   C15  C23   119.50  3.000
 5PH  O10   C15  C23   120.58  3.000
 5PH  H10   O10  C15   103.21  3.000
 5PH  H18   C18  C27   120.21  3.000
 5PH  H18   C18  C15   119.44  3.000
 5PH  C27   C18  C15   120.35  3.000
 5PH  H27   C27  C18   119.29  3.000
 5PH  H27   C27  C11   120.80  3.000
 5PH  C18   C27  C11   119.90  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
 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  C9    N13  C16  O32     0.00   0.0  0
 5PH  CONST_30  C19   C16  N13  C9    180.00   0.0  0
 5PH  CONST_31  H13   N13  C16  O32   180.00   0.0  0
 5PH  Var_01    C21   C11  S7   N2    -96.35  30.0  2
 5PH  Var_02    O17   C29  C23  C21     1.03  30.0  2
 5PH  Var_03    C11   S7   N2   C8     56.42  30.0  3
 5PH  Var_04    O30   C26  C25  C9    149.14  30.0  3
 5PH  Var_05    C12   C1   C4   C19   174.77  30.0  3
 5PH  Var_06    C8    C12  C1   C4   -179.49  30.0  3
 5PH  Var_07    N2    C8   C12  C1    176.38  30.0  3
 5PH  Var_08    S7    N2   C8   C12   169.37  30.0  3
 5PH  Var_09    H361  C36  C35  C9    163.80  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-6  C23  0.020
 5PH  plan-6  C29  0.020
 5PH  plan-6  O17  0.020
 5PH  plan-6  O14  0.020

