# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 17:33:14 2021
#   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  67  36  .  2021-08-03  2022-11-17
;
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  -0.306  36.7422  20.8239  67.2298
 17A  C42   C  CR16  0  -0.239  36.3073  22.0078  67.8064
 17A  C43   C  CR16  0  -0.261  35.0095  22.4538  67.5934
 17A  C44   C  CR16  0  -0.240  34.1485  21.7063  66.8007
 17A  C45   C  CR16  0  -0.305  34.5816  20.5204  66.2269
 17A  C40   C  CR6   0   0.088  35.8840  20.0630  66.4343
 17A  C37   C  CR6   0   0.107  36.3411  18.8002  65.8240
 17A  C38   C  CR16  0  -0.298  37.6494  18.6660  65.3513
 17A  C39   C  CR16  0  -0.216  38.0798  17.4889  64.7688
 17A  C36   C  CR16  0  -0.297  35.4759  17.7117  65.7096
 17A  C35   C  CR16  0  -0.219  35.8920  16.5251  65.1303
 17A  C34   C  CR6   0  -0.205  37.1932  16.4246  64.6582
 17A  S32   S  S     0   1.408  37.7186  14.9674  63.8142
 17A  O33   O  OS    0  -0.674  36.7680  13.9080  64.1603
 17A  O32   O  OS    0  -0.632  39.1372  14.7748  64.0361
 17A  N31   N  NC1   0  -0.747  37.5251  15.2453  62.2156
 17A  C27   C  CH1   0  -0.379  36.2185  15.3503  61.5843
 17A  C28   C  CH1   0  -0.267  36.0905  16.5849  60.6809
 17A  C30   C  CH3   0  -0.678  37.0892  16.6103  59.5288
 17A  C29   C  CH3   0  -0.651  36.1871  17.8636  61.5089
 17A  P24   P  P     0   1.306  35.8220  13.7500  60.7425
 17A  O25   O  O     0  -0.705  34.5888  13.8115  59.9053
 17A  O26   O  OH1   0  -0.778  35.6732  12.6990  61.9562
 17A  C15   C  CH2   0  -0.749  37.2960  13.1938  59.8179
 17A  C1    C  CH1   0  -0.443  37.5451  11.6849  59.9082
 17A  C2    C  C     0   0.565  37.9776  11.1902  61.2753
 17A  O14   O  O     0  -0.438  37.7654  10.0729  61.6724
 17A  O13   O  OH1   0  -0.585  38.6833  12.0870  61.9499
 17A  C3    C  CR6   0   0.166  38.6031  11.2311  58.9175
 17A  C8    C  CR16  0  -0.353  38.3402  10.1515  58.0838
 17A  C4    C  CR16  0  -0.311  39.8453  11.8595  58.8457
 17A  C5    C  CR16  0  -0.224  40.7969  11.4086  57.9449
 17A  C6    C  CR16  0  -0.322  40.5214  10.3296  57.1145
 17A  C7    C  CR6   0   0.110  39.2876   9.6920  57.1711
 17A  C9    C  CH2   0  -0.341  38.9747   8.5405  56.2498
 17A  N10   N  NH2   0  -0.792  38.2363   7.4899  56.9298
 17A  H41   H  HCR6  0   0.260  37.7514  20.4808  67.4202
 17A  H42   H  HCR6  0   0.262  36.9825  22.5789  68.4300
 17A  H43   H  HCR6  0   0.261  34.6717  23.3785  68.0423
 17A  H44   H  HCR6  0   0.261  33.1374  22.0486  66.6230
 17A  H45   H  HCR6  0   0.260  33.9057  19.9601  65.5934
 17A  H38   H  HCR6  0   0.273  38.3385  19.4974  65.4187
 17A  H39   H  HCR6  0   0.291  39.0948  17.4143  64.4018
 17A  H36   H  HCR6  0   0.273  34.4667  17.7782  66.0943
 17A  H35   H  HCR6  0   0.292  35.2050  15.6929  65.0665
 17A  HN31  H  HNC1  0   0.431  38.3066  15.7095  61.7695
 17A  H27   H  HCH1  0   0.314  35.4431  15.4514  62.3532
 17A  H28   H  HCH1  0   0.264  35.0844  16.5316  60.2565
 17A  H301  H  HCH3  0   0.258  36.9364  17.5054  58.9262
 17A  H302  H  HCH3  0   0.222  38.1250  16.6425  59.8755
 17A  H303  H  HCH3  0   0.244  36.9844  15.7559  58.8603
 17A  H291  H  HCH3  0   0.223  37.1858  18.0054  61.9247
 17A  H292  H  HCH3  0   0.247  35.9730  18.7302  60.8831
 17A  H293  H  HCH3  0   0.235  35.4778  17.8659  62.3372
 17A  HO26  H  HOH1  0   0.489  36.0252  12.9987  62.8198
 17A  H151  H  HCH2  0   0.305  37.1222  13.4552  58.7728
 17A  H152  H  HCH2  0   0.292  38.1735  13.7526  60.1419
 17A  H1    H  HCH1  0   0.306  36.6235  11.1506  59.6679
 17A  HO13  H  HOH1  0   0.482  38.9868  11.7125  62.7905
 17A  H8    H  HCR6  0   0.246  37.3801   9.6527  58.1398
 17A  H4    H  HCR6  0   0.253  40.0807  12.7001  59.4869
 17A  H5    H  HCR6  0   0.256  41.7628  11.8945  57.8957
 17A  H6    H  HCR6  0   0.250  41.2756   9.9791  56.4195
 17A  H91   H  HCH2  0   0.241  38.3519   8.9083  55.4287
 17A  H92   H  HCH2  0   0.216  39.9105   8.2010  55.7857
 17A  H101  H  HNH2  0   0.354  37.9770   6.7785  56.2587
 17A  H102  H  HNH2  0   0.344  38.8418   7.0336  57.6007

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  1.387  0.020  1.387
 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    1.475  0.020  1.475
 17A  C37  C36   aromatic  1.395  0.020  1.395
 17A  C37  C38   aromatic  1.397  0.020  1.397
 17A  C38  C39   aromatic  1.382  0.020  1.382
 17A  C38  H38   single    0.930  0.020  1.080
 17A  C39  C34   aromatic  1.390  0.020  1.390
 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    1.764  0.020  1.764
 17A  S32  N31   single    1.634  0.020  1.634
 17A  S32  O33   double    1.465  0.020  1.465
 17A  S32  O32   double    1.449  0.020  1.449
 17A  N31  C27   single    1.455  0.020  1.455
 17A  N31  HN31  single    0.890  0.020  1.040
 17A  C27  C28   single    1.535  0.020  1.535
 17A  C27  P24   single    1.851  0.020  1.851
 17A  C27  H27   single    0.970  0.020  1.090
 17A  C28  C30   single    1.525  0.020  1.525
 17A  C28  C29   single    1.526  0.020  1.526
 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   double    1.492  0.020  1.492
 17A  P24  C15   single    1.827  0.020  1.827
 17A  P24  O26   single    1.612  0.020  1.612
 17A  O26  HO26  single    0.850  0.020  0.980
 17A  C15  C1    single    1.532  0.020  1.532
 17A  C15  H151  single    0.970  0.020  1.090
 17A  C15  H152  single    0.970  0.020  1.090
 17A  C1   C3    single    1.519  0.020  1.519
 17A  C1   C2    single    1.517  0.020  1.517
 17A  C1   H1    single    0.970  0.020  1.090
 17A  C2   O14   double    1.205  0.020  1.205
 17A  C2   O13   single    1.326  0.020  1.326
 17A  O13  HO13  single    0.850  0.020  0.980
 17A  C3   C8    aromatic  1.389  0.020  1.389
 17A  C3   C4    aromatic  1.394  0.020  1.394
 17A  C8   C7    aromatic  1.393  0.020  1.393
 17A  C8   H8    single    0.930  0.020  1.080
 17A  C4   C5    aromatic  1.386  0.020  1.386
 17A  C4   H4    single    0.930  0.020  1.080
 17A  C5   C6    aromatic  1.389  0.020  1.389
 17A  C5   H5    single    0.930  0.020  1.080
 17A  C6   C7    aromatic  1.390  0.020  1.390
 17A  C6   H6    single    0.930  0.020  1.080
 17A  C7   C9    single    1.508  0.020  1.508
 17A  C9   N10   single    1.453  0.020  1.453
 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   120.03  3.000
 17A  H41   C41  C42   119.32  3.000
 17A  C40   C41  C42   120.64  3.000
 17A  H42   C42  C43   120.14  3.000
 17A  H42   C42  C41   119.64  3.000
 17A  C43   C42  C41   120.22  3.000
 17A  H43   C43  C44   120.22  3.000
 17A  H43   C43  C42   120.17  3.000
 17A  C44   C43  C42   119.61  3.000
 17A  H44   C44  C45   119.63  3.000
 17A  H44   C44  C43   120.18  3.000
 17A  C45   C44  C43   120.19  3.000
 17A  H45   C45  C40   119.99  3.000
 17A  H45   C45  C44   119.32  3.000
 17A  C40   C45  C44   120.68  3.000
 17A  C37   C40  C45   120.55  3.000
 17A  C37   C40  C41   120.79  3.000
 17A  C45   C40  C41   118.66  3.000
 17A  C36   C37  C38   118.55  3.000
 17A  C38   C37  C40   120.81  3.000
 17A  C36   C37  C40   120.64  3.000
 17A  H38   C38  C39   118.84  3.000
 17A  H38   C38  C37   120.09  3.000
 17A  C39   C38  C37   121.06  3.000
 17A  H39   C39  C34   121.25  3.000
 17A  H39   C39  C38   119.60  3.000
 17A  C34   C39  C38   119.15  3.000
 17A  H36   C36  C35   118.79  3.000
 17A  H36   C36  C37   120.09  3.000
 17A  C35   C36  C37   121.11  3.000
 17A  H35   C35  C34   121.34  3.000
 17A  H35   C35  C36   119.57  3.000
 17A  C34   C35  C36   119.09  3.000
 17A  S32   C34  C35   120.12  3.000
 17A  S32   C34  C39   118.73  3.000
 17A  C35   C34  C39   121.05  3.000
 17A  N31   S32  O32   106.77  3.000
 17A  O32   S32  O33   120.20  3.000
 17A  N31   S32  O33   106.10  3.000
 17A  O32   S32  C34   109.16  3.000
 17A  O33   S32  C34   106.92  3.000
 17A  N31   S32  C34   107.00  3.000
 17A  HN31  N31  C27   117.97  3.000
 17A  HN31  N31  S32   114.68  3.000
 17A  C27   N31  S32   122.90  3.000
 17A  H27   C27  P24   104.30  3.000
 17A  H27   C27  C28   106.23  3.000
 17A  P24   C27  C28   114.19  3.000
 17A  H27   C27  N31   109.72  3.000
 17A  P24   C27  N31   109.10  3.000
 17A  C28   C27  N31   112.85  3.000
 17A  H28   C28  C29   108.04  3.000
 17A  H28   C28  C30   108.07  3.000
 17A  C29   C28  C30   110.76  3.000
 17A  H28   C28  C27   105.43  3.000
 17A  C29   C28  C27   110.44  3.000
 17A  C30   C28  C27   113.79  3.000
 17A  H303  C30  H302  107.99  3.000
 17A  H303  C30  H301  106.93  3.000
 17A  H302  C30  H301  106.50  3.000
 17A  H303  C30  C28   112.79  3.000
 17A  H302  C30  C28   112.43  3.000
 17A  H301  C30  C28   109.85  3.000
 17A  H293  C29  H292  107.85  3.000
 17A  H293  C29  H291  107.80  3.000
 17A  H292  C29  H291  107.17  3.000
 17A  H293  C29  C28   111.87  3.000
 17A  H292  C29  C28   110.01  3.000
 17A  H291  C29  C28   111.93  3.000
 17A  C15   P24  O26   104.89  3.000
 17A  O26   P24  O25   111.90  3.000
 17A  C15   P24  O25   113.30  3.000
 17A  O26   P24  C27   103.95  3.000
 17A  C15   P24  C27   108.70  3.000
 17A  O25   P24  C27   113.37  3.000
 17A  HO26  O26  P24   115.53  3.000
 17A  H152  C15  H151  106.87  3.000
 17A  H152  C15  C1    110.90  3.000
 17A  H151  C15  C1    108.56  3.000
 17A  H152  C15  P24   110.07  3.000
 17A  H151  C15  P24   106.45  3.000
 17A  C1    C15  P24   113.66  3.000
 17A  H1    C1   C3    107.35  3.000
 17A  H1    C1   C2    106.22  3.000
 17A  C3    C1   C2    106.97  3.000
 17A  H1    C1   C15   109.37  3.000
 17A  C2    C1   C15   114.88  3.000
 17A  C3    C1   C15   111.66  3.000
 17A  O13   C2   O14   123.60  3.000
 17A  O13   C2   C1    112.94  3.000
 17A  O14   C2   C1    123.33  3.000
 17A  HO13  O13  C2    110.29  3.000
 17A  C4    C3   C8    119.21  3.000
 17A  C4    C3   C1    121.31  3.000
 17A  C8    C3   C1    119.46  3.000
 17A  H8    C8   C7    118.98  3.000
 17A  H8    C8   C3    119.63  3.000
 17A  C7    C8   C3    121.38  3.000
 17A  H4    C4   C5    119.22  3.000
 17A  H4    C4   C3    120.86  3.000
 17A  C5    C4   C3    119.91  3.000
 17A  H5    C5   C6    119.91  3.000
 17A  H5    C5   C4    119.75  3.000
 17A  C6    C5   C4    120.34  3.000
 17A  H6    C6   C7    119.70  3.000
 17A  H6    C6   C5    119.77  3.000
 17A  C7    C6   C5    120.53  3.000
 17A  C9    C7   C6    120.64  3.000
 17A  C9    C7   C8    120.74  3.000
 17A  C6    C7   C8    118.62  3.000
 17A  H92   C9   H91   105.77  3.000
 17A  H92   C9   N10   114.03  3.000
 17A  H91   C9   N10   107.75  3.000
 17A  H92   C9   C7    108.52  3.000
 17A  H91   C9   C7    108.66  3.000
 17A  N10   C9   C7    111.82  3.000
 17A  H102  N10  H101  106.01  3.000
 17A  H102  N10  C9    109.39  3.000
 17A  H101  N10  C9    109.16  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  CONST_46  HO13  O13  C2   C1   180.00   0.0  0
 17A  Var_01    N31   S32  C34  C39  -81.96  30.0  2
 17A  Var_02    N10   C9   C7   C8   -40.85  30.0  2
 17A  Var_03    C27   N31  S32  C34  -69.73  30.0  3
 17A  Var_04    H101  N10  C9   C7   175.02  30.0  3
 17A  Var_05    C1    C15  P24  C27  139.65  30.0  3
 17A  Var_06    H301  C30  C28  C27  179.50  30.0  3
 17A  Var_07    H291  C29  C28  C27   67.94  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
 17A  chir_04  P24  O25  C15  O26  both

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
 17A  plan-4  HO13  0.020

