# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 10:16:08 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
#
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
 17A  17A  '(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-{(1R)-1-[(biphenyl-4-ylsulfonyl)amino]-2-methylpropyl}(hydroxy)phosphoryl]propanoic acid'  ligand  65  36  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_17A
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
 17A  C41   C  CR16   0  -0.309   1.8239   4.0061   1.1717
 17A  C42   C  CR16   0  -0.240   1.6327   5.3796   1.1635
 17A  C43   C  CR16   0  -0.262   1.5736   6.0696  -0.0401
 17A  C44   C  CR16   0  -0.245   1.7020   5.3733  -1.2346
 17A  C45   C  CR16   0  -0.291   1.8870   3.9992  -1.2259
 17A  C40   C  CR6    0   0.090   1.9557   3.2947  -0.0226
 17A  C37   C  CR6    0   0.121   2.1587   1.8322  -0.0119
 17A  C38   C  CR16   0  -0.315   1.5983   1.0399   0.9928
 17A  C39   C  CR16   0  -0.232   1.7739  -0.3326   1.0056
 17A  C36   C  CR16   0  -0.312   2.8974   1.2037  -1.0162
 17A  C35   C  CR16   0  -0.226   3.0683  -0.1702  -1.0244
 17A  C34   C  CR6    0  -0.231   2.5073  -0.9319  -0.0094
 17A  S32   S  S      0   1.376   2.7896  -2.6830   0.0409
 17A  O33   O  OS     0  -0.653   3.4761  -3.0313  -1.1941
 17A  O32   O  OS     0  -0.685   3.4603  -2.9919   1.3007
 17A  N31   N  NC1    0  -0.759   1.3331  -3.4284   0.1460
 17A  C27   C  CH1    0  -0.331   0.1374  -3.0356  -0.6151
 17A  C28   C  CH1    0  -0.201  -0.1538  -3.9178  -1.8355
 17A  C30   C  CH3    0  -0.677  -1.3793  -3.3918  -2.5811
 17A  C29   C  CH3    0  -0.653   1.0125  -4.0299  -2.8097
 17A  P24   P  P      0   1.204  -1.2464  -3.1554   0.7033
 17A  O25   O  O      0  -0.782  -0.4697  -3.0439   2.0123
 17A  O26   O  OP    -1  -0.789  -2.0678  -4.4006   0.4559
 17A  C15   C  CH2    0  -0.714  -2.3152  -1.6861   0.4624
 17A  C1    C  CH1    0  -0.436  -1.7594  -0.3911   1.0417
 17A  C2    C  C      0   0.456  -1.7319  -0.3827   2.5916
 17A  O14   O  O      0  -0.604  -2.6824  -0.9351   3.1754
 17A  O13   O  OC    -1  -0.606  -0.7968   0.2462   3.1295
 17A  C3    C  CR6    0   0.176  -2.5451   0.8191   0.5971
 17A  C8    C  CR16   0  -0.373  -1.8976   1.8817  -0.0218
 17A  C4    C  CR16   0  -0.329  -3.9200   0.9263   0.8258
 17A  C5    C  CR16   0  -0.237  -4.6080   2.0669   0.4453
 17A  C6    C  CR16   0  -0.357  -3.9367   3.1273  -0.1569
 17A  C7    C  CR6    0   0.137  -2.5705   3.0451  -0.3917
 17A  C9    C  CH2    0  -0.383  -1.8216   4.1736  -1.0488
 17A  N10   N  NH2    0  -0.792  -1.3692   3.7911  -2.3787
 17A  H41   H  HCR6   0   0.252   1.8945   3.4884   2.1201
 17A  H42   H  HCR6   0   0.258   1.5378   5.9131   2.1004
 17A  H43   H  HCR6   0   0.257   1.4276   7.1418  -0.0473
 17A  H44   H  HCR6   0   0.258   1.6478   5.9004  -2.1785
 17A  H45   H  HCR6   0   0.251   1.9585   3.4723  -2.1685
 17A  H38   H  HCR6   0   0.272   0.9677   1.4749   1.7565
 17A  H39   H  HCR6   0   0.290   1.2853  -0.9162   1.7776
 17A  H36   H  HCR6   0   0.262   3.3593   1.7879  -1.8010
 17A  H35   H  HCR6   0   0.277   3.6397  -0.6344  -1.8158
 17A  HN31  H  HNC1   0   0.407   1.0632  -3.4639   1.1430
 17A  H27   H  HCH1   0   0.244   0.2153  -1.9878  -0.9418
 17A  H28   H  HCH1   0   0.217  -0.3891  -4.9206  -1.4676
 17A  H301  H  HCH3   0   0.209  -1.2272  -2.3619  -2.9147
 17A  H302  H  HCH3   0   0.227  -1.5719  -3.9949  -3.4699
 17A  H303  H  HCH3   0   0.235  -2.2797  -3.4228  -1.9701
 17A  H291  H  HCH3   0   0.234   1.8756  -4.5217  -2.3692
 17A  H292  H  HCH3   0   0.216   0.7082  -4.6157  -3.6796
 17A  H293  H  HCH3   0   0.205   1.3297  -3.0485  -3.1694
 17A  H151  H  HCH2   0   0.247  -2.5061  -1.5756  -0.6089
 17A  H152  H  HCH2   0   0.245  -3.2750  -1.9281   0.9237
 17A  H1    H  HCH1   0   0.248  -0.7404  -0.2501   0.6787
 17A  H8    H  HCR6   0   0.237  -0.8337   1.8070  -0.2180
 17A  H4    H  HCR6   0   0.246  -4.4486   0.1188   1.3159
 17A  H5    H  HCR6   0   0.249  -5.6737   2.1382   0.6252
 17A  H6    H  HCR6   0   0.260  -4.4806   4.0199  -0.4451
 17A  H91   H  HCH2   0   0.229  -2.4523   5.0731  -1.0371
 17A  H92   H  HCH2   0   0.237  -0.9337   4.4102  -0.4571
 17A  H101  H  HNH2   0   0.346  -2.1620   3.7563  -3.0076
 17A  H102  H  HNH2   0   0.348  -0.7544   4.5086  -2.7404

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
 17A  C41  C40   aromatic  1.396  0.020  1.396
 17A  C41  C42   aromatic  1.387  0.020  1.387
 17A  C41  H41   single    0.930  0.020  1.080
 17A  C42  C43   aromatic  1.389  0.020  1.389
 17A  C42  H42   single    0.930  0.020  1.080
 17A  C43  C44   aromatic  1.389  0.020  1.389
 17A  C43  H43   single    0.930  0.020  1.080
 17A  C44  C45   aromatic  1.386  0.020  1.386
 17A  C44  H44   single    0.930  0.020  1.080
 17A  C45  C40   aromatic  1.396  0.020  1.396
 17A  C45  H45   single    0.930  0.020  1.080
 17A  C40  C37   single    1.477  0.020  1.477
 17A  C37  C36   aromatic  1.396  0.020  1.396
 17A  C37  C38   aromatic  1.397  0.020  1.397
 17A  C38  C39   aromatic  1.384  0.020  1.384
 17A  C38  H38   single    0.930  0.020  1.080
 17A  C39  C34   aromatic  1.388  0.020  1.388
 17A  C39  H39   single    0.930  0.020  1.080
 17A  C36  C35   aromatic  1.385  0.020  1.385
 17A  C36  H36   single    0.930  0.020  1.080
 17A  C35  C34   aromatic  1.388  0.020  1.388
 17A  C35  H35   single    0.930  0.020  1.080
 17A  C34  S32   single    1.774  0.020  1.774
 17A  S32  N31   single    1.640  0.020  1.640
 17A  S32  O33   double    1.455  0.020  1.455
 17A  S32  O32   double    1.460  0.020  1.460
 17A  N31  C27   single    1.471  0.020  1.471
 17A  N31  HN31  single    0.890  0.020  1.040
 17A  C27  C28   single    1.534  0.020  1.534
 17A  C27  P24   single    1.915  0.020  1.915
 17A  C27  H27   single    0.970  0.020  1.090
 17A  C28  C30   single    1.528  0.020  1.528
 17A  C28  C29   single    1.524  0.020  1.524
 17A  C28  H28   single    0.970  0.020  1.090
 17A  C30  H301  single    0.970  0.020  1.090
 17A  C30  H302  single    0.970  0.020  1.090
 17A  C30  H303  single    0.970  0.020  1.090
 17A  C29  H291  single    0.970  0.020  1.090
 17A  C29  H292  single    0.970  0.020  1.090
 17A  C29  H293  single    0.970  0.020  1.090
 17A  P24  O25   deloc     1.526  0.020  1.526
 17A  P24  C15   single    1.833  0.020  1.833
 17A  P24  O26   deloc     1.512  0.020  1.512
 17A  C15  C1    single    1.524  0.020  1.524
 17A  C15  H151  single    0.970  0.020  1.090
 17A  C15  H152  single    0.970  0.020  1.090
 17A  C1   C3    single    1.510  0.020  1.510
 17A  C1   C2    single    1.550  0.020  1.550
 17A  C1   H1    single    0.970  0.020  1.090
 17A  C2   O14   deloc     1.245  0.020  1.245
 17A  C2   O13   deloc     1.249  0.020  1.249
 17A  C3   C8    aromatic  1.390  0.020  1.390
 17A  C3   C4    aromatic  1.398  0.020  1.398
 17A  C8   C7    aromatic  1.394  0.020  1.394
 17A  C8   H8    single    0.930  0.020  1.080
 17A  C4   C5    aromatic  1.385  0.020  1.385
 17A  C4   H4    single    0.930  0.020  1.080
 17A  C5   C6    aromatic  1.392  0.020  1.392
 17A  C5   H5    single    0.930  0.020  1.080
 17A  C6   C7    aromatic  1.389  0.020  1.389
 17A  C6   H6    single    0.930  0.020  1.080
 17A  C7   C9    single    1.505  0.020  1.505
 17A  C9   N10   single    1.456  0.020  1.456
 17A  C9   H91   single    0.970  0.020  1.090
 17A  C9   H92   single    0.970  0.020  1.090
 17A  N10  H101  single    0.890  0.020  1.040
 17A  N10  H102  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
 17A  H41   C41  C40   119.96  3.000
 17A  H41   C41  C42   119.19  3.000
 17A  C40   C41  C42   120.84  3.000
 17A  H42   C42  C43   120.11  3.000
 17A  H42   C42  C41   119.68  3.000
 17A  C43   C42  C41   120.21  3.000
 17A  H43   C43  C44   120.24  3.000
 17A  H43   C43  C42   120.25  3.000
 17A  C44   C43  C42   119.50  3.000
 17A  H44   C44  C45   119.65  3.000
 17A  H44   C44  C43   120.08  3.000
 17A  C45   C44  C43   120.26  3.000
 17A  H45   C45  C40   120.12  3.000
 17A  H45   C45  C44   119.07  3.000
 17A  C40   C45  C44   120.80  3.000
 17A  C37   C40  C45   120.85  3.000
 17A  C37   C40  C41   120.76  3.000
 17A  C45   C40  C41   118.39  3.000
 17A  C36   C37  C38   118.32  3.000
 17A  C38   C37  C40   120.79  3.000
 17A  C36   C37  C40   120.89  3.000
 17A  H38   C38  C39   117.80  3.000
 17A  H38   C38  C37   120.90  3.000
 17A  C39   C38  C37   121.22  3.000
 17A  H39   C39  C34   121.75  3.000
 17A  H39   C39  C38   118.91  3.000
 17A  C34   C39  C38   119.24  3.000
 17A  H36   C36  C35   118.60  3.000
 17A  H36   C36  C37   120.31  3.000
 17A  C35   C36  C37   121.08  3.000
 17A  H35   C35  C34   120.90  3.000
 17A  H35   C35  C36   119.72  3.000
 17A  C34   C35  C36   119.37  3.000
 17A  S32   C34  C35   119.88  3.000
 17A  S32   C34  C39   119.30  3.000
 17A  C35   C34  C39   120.76  3.000
 17A  N31   S32  O32   104.87  3.000
 17A  O32   S32  O33   117.70  3.000
 17A  N31   S32  O33   111.39  3.000
 17A  O32   S32  C34   107.83  3.000
 17A  O33   S32  C34   106.69  3.000
 17A  N31   S32  C34   108.01  3.000
 17A  HN31  N31  C27   107.22  3.000
 17A  HN31  N31  S32   108.03  3.000
 17A  C27   N31  S32   124.58  3.000
 17A  H27   C27  P24   108.37  3.000
 17A  H27   C27  C28   108.96  3.000
 17A  P24   C27  C28   112.00  3.000
 17A  H27   C27  N31   110.52  3.000
 17A  P24   C27  N31   102.38  3.000
 17A  C28   C27  N31   114.36  3.000
 17A  H28   C28  C29   108.20  3.000
 17A  H28   C28  C30   107.89  3.000
 17A  C29   C28  C30   109.10  3.000
 17A  H28   C28  C27   107.49  3.000
 17A  C29   C28  C27   113.93  3.000
 17A  C30   C28  C27   110.03  3.000
 17A  H303  C30  H302  107.18  3.000
 17A  H303  C30  H301  108.25  3.000
 17A  H302  C30  H301  107.26  3.000
 17A  H303  C30  C28   112.32  3.000
 17A  H302  C30  C28   110.41  3.000
 17A  H301  C30  C28   111.20  3.000
 17A  H293  C29  H292  107.49  3.000
 17A  H293  C29  H291  108.03  3.000
 17A  H292  C29  H291  107.54  3.000
 17A  H293  C29  C28   111.51  3.000
 17A  H292  C29  C28   109.60  3.000
 17A  H291  C29  C28   112.46  3.000
 17A  C15   P24  O26   108.78  3.000
 17A  O26   P24  O25   118.48  3.000
 17A  C15   P24  O25   110.55  3.000
 17A  O26   P24  C27   109.35  3.000
 17A  C15   P24  C27   106.31  3.000
 17A  O25   P24  C27   102.60  3.000
 17A  H152  C15  H151  106.42  3.000
 17A  H152  C15  C1    110.39  3.000
 17A  H151  C15  C1    110.50  3.000
 17A  H152  C15  P24   106.22  3.000
 17A  H151  C15  P24   108.15  3.000
 17A  C1    C15  P24   114.75  3.000
 17A  H1    C1   C3    106.53  3.000
 17A  H1    C1   C2    108.39  3.000
 17A  C3    C1   C2    107.42  3.000
 17A  H1    C1   C15   108.91  3.000
 17A  C2    C1   C15   113.03  3.000
 17A  C3    C1   C15   112.30  3.000
 17A  O13   C2   O14   126.39  3.000
 17A  O13   C2   C1    116.53  3.000
 17A  O14   C2   C1    116.94  3.000
 17A  C4    C3   C8    118.20  3.000
 17A  C4    C3   C1    121.68  3.000
 17A  C8    C3   C1    120.10  3.000
 17A  H8    C8   C7    118.88  3.000
 17A  H8    C8   C3    119.02  3.000
 17A  C7    C8   C3    122.10  3.000
 17A  H4    C4   C5    119.74  3.000
 17A  H4    C4   C3    119.81  3.000
 17A  C5    C4   C3    120.44  3.000
 17A  H5    C5   C6    119.75  3.000
 17A  H5    C5   C4    119.82  3.000
 17A  C6    C5   C4    120.44  3.000
 17A  H6    C6   C7    119.82  3.000
 17A  H6    C6   C5    120.02  3.000
 17A  C7    C6   C5    120.16  3.000
 17A  C9    C7   C6    121.25  3.000
 17A  C9    C7   C8    120.09  3.000
 17A  C6    C7   C8    118.65  3.000
 17A  H92   C9   H91   106.46  3.000
 17A  H92   C9   N10   107.40  3.000
 17A  H91   C9   N10   113.78  3.000
 17A  H92   C9   C7    109.27  3.000
 17A  H91   C9   C7    108.88  3.000
 17A  N10   C9   C7    110.88  3.000
 17A  H102  N10  H101  106.14  3.000
 17A  H102  N10  C9    109.21  3.000
 17A  H101  N10  C9    109.46  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
 17A  CONST_01  C44   C45  C40  C41    0.00   0.0  0
 17A  CONST_04  C44   C43  C42  C41    0.00   0.0  0
 17A  CONST_05  C45   C40  C41  C42    0.00   0.0  0
 17A  CONST_06  C37   C40  C41  C42  180.00   0.0  0
 17A  CONST_07  C45   C44  C43  C42    0.00   0.0  0
 17A  CONST_08  C40   C41  C42  C43    0.00   0.0  0
 17A  CONST_09  C40   C45  C44  C43    0.00   0.0  0
 17A  CONST_10  C37   C40  C45  C44  180.00   0.0  0
 17A  CONST_13  C35   C36  C37  C40  180.00   0.0  0
 17A  CONST_14  C39   C38  C37  C40  180.00   0.0  0
 17A  CONST_15  C34   C35  C36  C37    0.00   0.0  0
 17A  CONST_16  C34   C39  C38  C37    0.00   0.0  0
 17A  CONST_17  C35   C36  C37  C38    0.00   0.0  0
 17A  CONST_18  C35   C34  C39  C38    0.00   0.0  0
 17A  CONST_19  C36   C37  C38  C39    0.00   0.0  0
 17A  CONST_20  C36   C35  C34  C39    0.00   0.0  0
 17A  CONST_21  C6    C7   C8   C3     0.00   0.0  0
 17A  CONST_22  C6    C5   C4   C3     0.00   0.0  0
 17A  CONST_23  C5    C4   C3   C8     0.00   0.0  0
 17A  CONST_24  C5    C6   C7   C8     0.00   0.0  0
 17A  CONST_25  C7    C8   C3   C4     0.00   0.0  0
 17A  CONST_26  C7    C6   C5   C4     0.00   0.0  0
 17A  CONST_27  S32   C34  C39  C38  180.00   0.0  0
 17A  CONST_28  S32   C34  C35  C36  180.00   0.0  0
 17A  CONST_29  C7    C8   C3   C1   180.00   0.0  0
 17A  CONST_30  C5    C4   C3   C1   180.00   0.0  0
 17A  CONST_31  C9    C7   C8   C3   180.00   0.0  0
 17A  CONST_32  C9    C7   C6   C5   180.00   0.0  0
 17A  CONST_33  H45   C45  C40  C41  180.00   0.0  0
 17A  CONST_34  H43   C43  C42  C41  180.00   0.0  0
 17A  CONST_35  H44   C44  C43  C42  180.00   0.0  0
 17A  CONST_36  H41   C41  C42  C43  180.00   0.0  0
 17A  CONST_37  H42   C42  C43  C44  180.00   0.0  0
 17A  CONST_38  H36   C36  C37  C40    0.00   0.0  0
 17A  CONST_39  H38   C38  C37  C40    0.00   0.0  0
 17A  CONST_40  H35   C35  C36  C37  180.00   0.0  0
 17A  CONST_41  H39   C39  C38  C37  180.00   0.0  0
 17A  CONST_42  H5    C5   C4   C3   180.00   0.0  0
 17A  CONST_43  H4    C4   C3   C8   180.00   0.0  0
 17A  CONST_44  H6    C6   C7   C8   180.00   0.0  0
 17A  CONST_45  H8    C8   C3   C4   180.00   0.0  0
 17A  Var_01    N31   S32  C34  C39   55.38  30.0  2
 17A  Var_02    N10   C9   C7   C8    67.79  30.0  2
 17A  Var_03    C27   N31  S32  C34   41.87  30.0  3
 17A  Var_04    H101  N10  C9   C7    72.65  30.0  3
 17A  Var_05    C1    C15  P24  C27  -78.58  30.0  3
 17A  Var_06    H301  C30  C28  C27   59.13  30.0  3
 17A  Var_07    H291  C29  C28  C27   64.17  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
 17A  chir_01  C27  N31  C28  P24  negativ
 17A  chir_03  C1   C15  C3   C2   negativ

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
 17A  plan-1  C41  0.020
 17A  plan-1  C42  0.020
 17A  plan-1  C43  0.020
 17A  plan-1  C44  0.020
 17A  plan-1  C45  0.020
 17A  plan-1  C40  0.020
 17A  plan-1  C37  0.020
 17A  plan-1  H41  0.020
 17A  plan-1  H42  0.020
 17A  plan-1  H43  0.020
 17A  plan-1  H44  0.020
 17A  plan-1  H45  0.020
 17A  plan-2  C40  0.020
 17A  plan-2  C37  0.020
 17A  plan-2  C38  0.020
 17A  plan-2  C39  0.020
 17A  plan-2  C36  0.020
 17A  plan-2  C35  0.020
 17A  plan-2  C34  0.020
 17A  plan-2  S32  0.020
 17A  plan-2  H38  0.020
 17A  plan-2  H39  0.020
 17A  plan-2  H36  0.020
 17A  plan-2  H35  0.020
 17A  plan-3  C1   0.020
 17A  plan-3  C3   0.020
 17A  plan-3  C8   0.020
 17A  plan-3  C4   0.020
 17A  plan-3  C5   0.020
 17A  plan-3  C6   0.020
 17A  plan-3  C7   0.020
 17A  plan-3  C9   0.020
 17A  plan-3  H8   0.020
 17A  plan-3  H4   0.020
 17A  plan-3  H5   0.020
 17A  plan-3  H6   0.020
 17A  plan-4  C1   0.020
 17A  plan-4  C2   0.020
 17A  plan-4  O14  0.020
 17A  plan-4  O13  0.020

