# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 23:53:33 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)CCCc1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
#
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
 528  528  '(2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid'  ligand  64  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_528
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
 528  C37   C  CR16   0  -0.310   5.1082   2.7975  -1.3551
 528  C38   C  CR16   0  -0.240   6.3071   3.4675  -1.5600
 528  C41   C  CR16   0  -0.273   7.1846   3.6665  -0.5017
 528  C40   C  CR16   0  -0.239   6.8540   3.1906   0.7606
 528  C39   C  CR16   0  -0.312   5.6539   2.5208   0.9601
 528  C36   C  CR6    0   0.134   4.7651   2.3168  -0.0931
 528  C35   C  CH2    0  -0.508   3.4879   1.5542   0.1199
 528  C34   C  CH2    0  -0.425   3.6691   0.0613  -0.1639
 528  C33   C  CH2    0  -0.622   2.3818  -0.6952   0.1242
 528  S32   S  S      0   1.342   2.5600  -2.4528  -0.1801
 528  O32   O  OS     0  -0.676   2.7272  -2.6453  -1.6159
 528  O33   O  OS     0  -0.688   3.5953  -2.9532   0.7184
 528  N31   N  NC1    0  -0.710   1.1602  -3.1744   0.2846
 528  C27   C  CH1    0  -0.343  -0.0841  -2.8882  -0.4423
 528  C28   C  CH1    0  -0.205  -0.6926  -4.1622  -1.0418
 528  C30   C  CH3    0  -0.690  -1.8741  -3.8140  -1.9443
 528  C29   C  CH3    0  -0.642   0.3243  -4.9828  -1.8281
 528  P24   P  P      0   1.213  -1.2453  -1.9891   0.7568
 528  O25   O  O      0  -0.800  -0.3516  -1.4657   1.8734
 528  O26   O  OP    -1  -0.789  -2.3920  -2.8952   1.1428
 528  C15   C  CH2    0  -0.726  -1.8439  -0.5779  -0.2451
 528  C1    C  CH1    0  -0.414  -3.0453   0.1064   0.4040
 528  C2    C  C      0   0.441  -4.3647  -0.6919   0.2094
 528  O14   O  O      0  -0.598  -4.5462  -1.2105  -0.9077
 528  O13   O  OC    -1  -0.620  -5.1635  -0.6822   1.1656
 528  C3    C  C      0   0.171  -3.2842   1.4916  -0.1429
 528  C8    C  C1     0  -0.388  -3.5859   2.5441   0.7183
 528  C4    C  C1     0  -0.325  -3.2457   1.7534  -1.5118
 528  C5    C  C1     0  -0.227  -3.4915   3.0332  -1.9888
 528  C6    C  C1     0  -0.317  -3.7897   4.0709  -1.1153
 528  C7    C  C      0   0.108  -3.8445   3.8312   0.2547
 528  C9    C  CH2    0  -0.337  -4.2034   4.9246   1.2301
 528  N10   N  NH2    0  -0.794  -3.6747   6.2171   0.8282
 528  H37   H  HCR6   0   0.247   4.4276   2.6494  -2.1858
 528  H38   H  HCR6   0   0.253   6.5548   3.8379  -2.5467
 528  H41   H  HCR6   0   0.253   8.1173   4.1928  -0.6593
 528  H40   H  HCR6   0   0.253   7.5287   3.3447   1.5931
 528  H39   H  HCR6   0   0.247   5.4005   2.1567   1.9493
 528  H351  H  HCH2   0   0.249   3.1474   1.6852   1.1501
 528  H352  H  HCH2   0   0.250   2.6992   1.9515  -0.5241
 528  H341  H  HCH2   0   0.251   3.9663  -0.0783  -1.2057
 528  H342  H  HCH2   0   0.252   4.4776  -0.3297   0.4573
 528  H331  H  HCH2   0   0.293   2.0715  -0.5902   1.1641
 528  H332  H  HCH2   0   0.282   1.5609  -0.3383  -0.5019
 528  HN31  H  HNC1   0   0.396   1.0448  -3.0419   1.2890
 528  H27   H  HCH1   0   0.248   0.1299  -2.1980  -1.2679
 528  H28   H  HCH1   0   0.212  -1.0652  -4.7718  -0.2123
 528  H301  H  HCH3   0   0.204  -1.5422  -3.2145  -2.7970
 528  H302  H  HCH3   0   0.223  -2.3276  -4.7225  -2.3452
 528  H303  H  HCH3   0   0.256  -2.6488  -3.2547  -1.4225
 528  H291  H  HCH3   0   0.224   1.1825  -5.2705  -1.2225
 528  H292  H  HCH3   0   0.216  -0.1420  -5.8965  -2.2019
 528  H293  H  HCH3   0   0.208   0.6959  -4.4248  -2.6895
 528  H151  H  HCH2   0   0.234  -1.0119   0.1242  -0.3620
 528  H152  H  HCH2   0   0.252  -2.1142  -0.9246  -1.2440
 528  H1    H  HCH1   0   0.217  -2.8641   0.2119   1.4777
 528  H8    H  H      0   0.230  -3.6073   2.3572   1.7877
 528  H4    H  H      0   0.238  -3.0170   0.9563  -2.2078
 528  H5    H  H      0   0.242  -3.4519   3.2240  -3.0545
 528  H6    H  H      0   0.238  -3.9730   5.0682  -1.4942
 528  H91   H  HCH2   0   0.236  -5.2937   5.0107   1.2715
 528  H92   H  HCH2   0   0.211  -3.8924   4.6100   2.2353
 528  H101  H  HNH2   0   0.352  -4.0041   6.9258   1.4711
 528  H102  H  HNH2   0   0.342  -2.6660   6.2103   0.9153

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
 528  C37  C36   aromatic  1.393  0.020  1.393
 528  C37  C38   aromatic  1.389  0.020  1.389
 528  C37  H37   single    0.930  0.020  1.080
 528  C38  C41   aromatic  1.389  0.020  1.389
 528  C38  H38   single    0.930  0.020  1.080
 528  C41  C40   aromatic  1.389  0.020  1.389
 528  C41  H41   single    0.930  0.020  1.080
 528  C40  C39   aromatic  1.389  0.020  1.389
 528  C40  H40   single    0.930  0.020  1.080
 528  C39  C36   aromatic  1.393  0.020  1.393
 528  C39  H39   single    0.930  0.020  1.080
 528  C36  C35   single    1.503  0.020  1.503
 528  C35  C34   single    1.530  0.020  1.530
 528  C35  H351  single    0.970  0.020  1.090
 528  C35  H352  single    0.970  0.020  1.090
 528  C34  C33   single    1.521  0.020  1.521
 528  C34  H341  single    0.970  0.020  1.090
 528  C34  H342  single    0.970  0.020  1.090
 528  C33  S32   single    1.793  0.020  1.793
 528  C33  H331  single    0.970  0.020  1.090
 528  C33  H332  single    0.970  0.020  1.090
 528  S32  N31   single    1.642  0.020  1.642
 528  S32  O32   double    1.458  0.020  1.458
 528  S32  O33   double    1.459  0.020  1.459
 528  N31  C27   single    1.469  0.020  1.469
 528  N31  HN31  single    0.890  0.020  1.040
 528  C27  C28   single    1.534  0.020  1.534
 528  C27  P24   single    1.896  0.020  1.896
 528  C27  H27   single    0.970  0.020  1.090
 528  C28  C30   single    1.527  0.020  1.527
 528  C28  C29   single    1.525  0.020  1.525
 528  C28  H28   single    0.970  0.020  1.090
 528  C30  H301  single    0.970  0.020  1.090
 528  C30  H302  single    0.970  0.020  1.090
 528  C30  H303  single    0.970  0.020  1.090
 528  C29  H291  single    0.970  0.020  1.090
 528  C29  H292  single    0.970  0.020  1.090
 528  C29  H293  single    0.970  0.020  1.090
 528  P24  O25   deloc     1.523  0.020  1.523
 528  P24  C15   single    1.831  0.020  1.831
 528  P24  O26   deloc     1.512  0.020  1.512
 528  C15  C1    single    1.527  0.020  1.527
 528  C15  H151  single    0.970  0.020  1.090
 528  C15  H152  single    0.970  0.020  1.090
 528  C1   C3    single    1.508  0.020  1.508
 528  C1   C2    single    1.554  0.020  1.554
 528  C1   H1    single    0.970  0.020  1.090
 528  C2   O14   deloc     1.245  0.020  1.245
 528  C2   O13   deloc     1.246  0.020  1.246
 528  C3   C8    aromatic  1.393  0.020  1.393
 528  C3   C4    aromatic  1.394  0.020  1.394
 528  C8   C7    aromatic  1.392  0.020  1.392
 528  C8   H8    single    0.930  0.020  1.080
 528  C4   C5    aromatic  1.388  0.020  1.388
 528  C4   H4    single    0.930  0.020  1.080
 528  C5   C6    aromatic  1.389  0.020  1.389
 528  C5   H5    single    0.930  0.020  1.080
 528  C6   C7    aromatic  1.392  0.020  1.392
 528  C6   H6    single    0.930  0.020  1.080
 528  C7   C9    single    1.509  0.020  1.509
 528  C9   N10   single    1.453  0.020  1.453
 528  C9   H91   single    0.970  0.020  1.090
 528  C9   H92   single    0.970  0.020  1.090
 528  N10  H101  single    0.890  0.020  1.040
 528  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
 528  H37   C37  C36   119.49  3.000
 528  H37   C37  C38   119.66  3.000
 528  C36   C37  C38   120.85  3.000
 528  H38   C38  C41   120.05  3.000
 528  H38   C38  C37   119.81  3.000
 528  C41   C38  C37   120.14  3.000
 528  H41   C41  C40   120.27  3.000
 528  H41   C41  C38   120.20  3.000
 528  C40   C41  C38   119.53  3.000
 528  H40   C40  C39   119.78  3.000
 528  H40   C40  C41   120.11  3.000
 528  C39   C40  C41   120.10  3.000
 528  H39   C39  C36   119.45  3.000
 528  H39   C39  C40   119.67  3.000
 528  C36   C39  C40   120.88  3.000
 528  C35   C36  C39   120.62  3.000
 528  C35   C36  C37   120.85  3.000
 528  C39   C36  C37   118.50  3.000
 528  H352  C35  H351  106.68  3.000
 528  H352  C35  C34   109.32  3.000
 528  H351  C35  C34   109.18  3.000
 528  H352  C35  C36   110.20  3.000
 528  H351  C35  C36   109.73  3.000
 528  C34   C35  C36   111.60  3.000
 528  H342  C34  H341  107.18  3.000
 528  H342  C34  C33   109.93  3.000
 528  H341  C34  C33   110.33  3.000
 528  H342  C34  C35   109.36  3.000
 528  H341  C34  C35   109.50  3.000
 528  C33   C34  C35   110.48  3.000
 528  H332  C33  H331  107.54  3.000
 528  H332  C33  S32   107.33  3.000
 528  H331  C33  S32   106.54  3.000
 528  H332  C33  C34   111.41  3.000
 528  H331  C33  C34   111.94  3.000
 528  S32   C33  C34   111.80  3.000
 528  N31   S32  O33   106.25  3.000
 528  O33   S32  O32   118.66  3.000
 528  N31   S32  O32   108.57  3.000
 528  O33   S32  C33   107.59  3.000
 528  O32   S32  C33   107.94  3.000
 528  N31   S32  C33   107.34  3.000
 528  HN31  N31  C27   111.48  3.000
 528  HN31  N31  S32   108.55  3.000
 528  C27   N31  S32   119.76  3.000
 528  H27   C27  P24   107.28  3.000
 528  H27   C27  C28   107.80  3.000
 528  P24   C27  C28   113.46  3.000
 528  H27   C27  N31   109.25  3.000
 528  P24   C27  N31   107.35  3.000
 528  C28   C27  N31   111.56  3.000
 528  H28   C28  C29   108.54  3.000
 528  H28   C28  C30   108.14  3.000
 528  C29   C28  C30   109.51  3.000
 528  H28   C28  C27   107.54  3.000
 528  C29   C28  C27   112.58  3.000
 528  C30   C28  C27   110.40  3.000
 528  H303  C30  H302  107.94  3.000
 528  H303  C30  H301  107.94  3.000
 528  H302  C30  H301  107.21  3.000
 528  H303  C30  C28   112.61  3.000
 528  H302  C30  C28   110.41  3.000
 528  H301  C30  C28   110.54  3.000
 528  H293  C29  H292  107.64  3.000
 528  H293  C29  H291  107.79  3.000
 528  H292  C29  H291  107.81  3.000
 528  H293  C29  C28   111.03  3.000
 528  H292  C29  C28   110.01  3.000
 528  H291  C29  C28   112.39  3.000
 528  C15   P24  O26   110.71  3.000
 528  O26   P24  O25   117.64  3.000
 528  C15   P24  O25   109.15  3.000
 528  O26   P24  C27   109.99  3.000
 528  C15   P24  C27   102.69  3.000
 528  O25   P24  C27   105.50  3.000
 528  H152  C15  H151  107.11  3.000
 528  H152  C15  C1    109.66  3.000
 528  H151  C15  C1    110.84  3.000
 528  H152  C15  P24   109.69  3.000
 528  H151  C15  P24   107.71  3.000
 528  C1    C15  P24   111.71  3.000
 528  H1    C1   C3    107.07  3.000
 528  H1    C1   C2    108.24  3.000
 528  C3    C1   C2    106.97  3.000
 528  H1    C1   C15   109.27  3.000
 528  C2    C1   C15   112.60  3.000
 528  C3    C1   C15   112.46  3.000
 528  O13   C2   O14   126.75  3.000
 528  O13   C2   C1    116.37  3.000
 528  O14   C2   C1    116.75  3.000
 528  C4    C3   C8    118.11  3.000
 528  C4    C3   C1    121.61  3.000
 528  C8    C3   C1    120.27  3.000
 528  H8    C8   C7    118.91  3.000
 528  H8    C8   C3    118.89  3.000
 528  C7    C8   C3    122.20  3.000
 528  H4    C4   C5    119.70  3.000
 528  H4    C4   C3    119.92  3.000
 528  C5    C4   C3    120.38  3.000
 528  H5    C5   C6    119.67  3.000
 528  H5    C5   C4    119.61  3.000
 528  C6    C5   C4    120.72  3.000
 528  H6    C6   C7    119.77  3.000
 528  H6    C6   C5    120.30  3.000
 528  C7    C6   C5    119.93  3.000
 528  C9    C7   C6    121.40  3.000
 528  C9    C7   C8    119.93  3.000
 528  C6    C7   C8    118.66  3.000
 528  H92   C9   H91   105.66  3.000
 528  H92   C9   N10   113.89  3.000
 528  H91   C9   N10   107.64  3.000
 528  H92   C9   C7    108.47  3.000
 528  H91   C9   C7    108.57  3.000
 528  N10   C9   C7    112.29  3.000
 528  H102  N10  H101  105.93  3.000
 528  H102  N10  C9    109.43  3.000
 528  H101  N10  C9    109.20  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
 528  CONST_01  C40   C39  C36  C37     0.00   0.0  0
 528  CONST_02  C40   C41  C38  C37     0.00   0.0  0
 528  CONST_03  C39   C36  C37  C38     0.00   0.0  0
 528  CONST_04  C39   C40  C41  C38     0.00   0.0  0
 528  CONST_05  C36   C37  C38  C41     0.00   0.0  0
 528  CONST_06  C36   C39  C40  C41     0.00   0.0  0
 528  CONST_07  C6    C7   C8   C3      0.00   0.0  0
 528  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 528  CONST_09  C5    C4   C3   C8      0.00   0.0  0
 528  CONST_10  C5    C6   C7   C8      0.00   0.0  0
 528  CONST_11  C7    C8   C3   C4      0.00   0.0  0
 528  CONST_12  C7    C6   C5   C4      0.00   0.0  0
 528  CONST_13  C35   C36  C37  C38   180.00   0.0  0
 528  CONST_14  C35   C36  C39  C40   180.00   0.0  0
 528  CONST_15  C7    C8   C3   C1    180.00   0.0  0
 528  CONST_16  C5    C4   C3   C1    180.00   0.0  0
 528  CONST_17  C9    C7   C8   C3    180.00   0.0  0
 528  CONST_18  C9    C7   C6   C5    180.00   0.0  0
 528  CONST_19  H39   C39  C36  C37   180.00   0.0  0
 528  CONST_20  H41   C41  C38  C37   180.00   0.0  0
 528  CONST_21  H40   C40  C41  C38   180.00   0.0  0
 528  CONST_22  H37   C37  C38  C41   180.00   0.0  0
 528  CONST_23  H38   C38  C41  C40   180.00   0.0  0
 528  CONST_24  H5    C5   C4   C3    180.00   0.0  0
 528  CONST_25  H4    C4   C3   C8    180.00   0.0  0
 528  CONST_26  H6    C6   C7   C8    180.00   0.0  0
 528  CONST_27  H8    C8   C3   C4    180.00   0.0  0
 528  Var_01    C34   C35  C36  C37    86.46  30.0  2
 528  Var_02    N10   C9   C7   C8    145.08  30.0  2
 528  Var_03    C33   C34  C35  C36   177.25  30.0  3
 528  Var_04    H101  N10  C9   C7    175.46  30.0  3
 528  Var_05    S32   C33  C34  C35  -179.39  30.0  3
 528  Var_06    N31   S32  C33  C34   175.25  30.0  3
 528  Var_07    C27   N31  S32  C33    65.84  30.0  3
 528  Var_08    C1    C15  P24  C27   166.61  30.0  3
 528  Var_09    H301  C30  C28  C27    63.39  30.0  3
 528  Var_10    H291  C29  C28  C27    57.65  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
 528  chir_01  C27  N31  C28  P24  negativ
 528  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
 528  plan-1  C37  0.020
 528  plan-1  C38  0.020
 528  plan-1  C41  0.020
 528  plan-1  C40  0.020
 528  plan-1  C39  0.020
 528  plan-1  C36  0.020
 528  plan-1  C35  0.020
 528  plan-1  H37  0.020
 528  plan-1  H38  0.020
 528  plan-1  H41  0.020
 528  plan-1  H40  0.020
 528  plan-1  H39  0.020
 528  plan-2  C1   0.020
 528  plan-2  C3   0.020
 528  plan-2  C8   0.020
 528  plan-2  C4   0.020
 528  plan-2  C5   0.020
 528  plan-2  C6   0.020
 528  plan-2  C7   0.020
 528  plan-2  C9   0.020
 528  plan-2  H8   0.020
 528  plan-2  H4   0.020
 528  plan-2  H5   0.020
 528  plan-2  H6   0.020
 528  plan-3  C1   0.020
 528  plan-3  C2   0.020
 528  plan-3  O14  0.020
 528  plan-3  O13  0.020

