# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:49:31 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)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)CCc1ccccc1)[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
 059  059  '(2S)-2-[3-(aminomethyl)phenyl]-3-{(S)-hydroxy[(1R)-2-methyl-1-{[(2-phenylethyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid'  ligand  63  32  .  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_059
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
 059  C36   C  CR16  0  -0.305  -5.7740  -2.3610   1.5426
 059  C37   C  CR16  0  -0.239  -5.8306  -3.6527   2.0496
 059  C38   C  CR16  0  -0.269  -5.3405  -4.7160   1.3031
 059  C39   C  CR16  0  -0.239  -4.7938  -4.4801   0.0479
 059  C40   C  CR16  0  -0.301  -4.7388  -3.1876  -0.4554
 059  C35   C  CR6   0   0.121  -5.2307  -2.1148   0.2848
 059  C34   C  CH2   0  -0.523  -5.1370  -0.7113  -0.2490
 059  C33   C  CH2   0  -0.603  -3.7644  -0.1265   0.0756
 059  S32   S  S     0   1.369  -3.5758   1.5261  -0.5874
 059  O32   O  OS    0  -0.664  -3.5976   1.4309  -2.0403
 059  O33   O  OS    0  -0.670  -4.5318   2.3884   0.0908
 059  N31   N  NC1   0  -0.742  -2.0848   2.0427  -0.1489
 059  C27   C  CH1   0  -0.329  -0.8674   1.7670  -0.8908
 059  C28   C  CH1   0  -0.251  -0.1996   3.0545  -1.4035
 059  C30   C  CH3   0  -0.645  -1.1153   3.7715  -2.3895
 059  C29   C  CH3   0  -0.673   0.2248   3.9973  -0.2809
 059  P24   P  P     0   1.275   0.2025   0.7381   0.2063
 059  O25   O  OH1   0  -0.745  -0.3753  -0.7690   0.0890
 059  O26   O  O     0  -0.703   0.1469   1.1699   1.6333
 059  C15   C  CH2   0  -0.738   1.8793   0.6602  -0.4821
 059  C1    C  CH1   0  -0.457   2.8254  -0.0122   0.5165
 059  C2    C  C     0   0.575   3.1143   0.9049   1.6906
 059  O14   O  O     0  -0.435   3.2276   2.1010   1.6044
 059  O13   O  OH1   0  -0.584   3.3073   0.2243   2.8094
 059  C3    C  CR6   0   0.176   4.1524  -0.3839  -0.1170
 059  C8    C  CR16  0  -0.380   4.6452  -1.6762   0.0321
 059  C4    C  CR16  0  -0.314   4.8918   0.5419  -0.8462
 059  C5    C  CR16  0  -0.225   6.0953   0.1622  -1.4242
 059  C6    C  CR16  0  -0.299   6.5744  -1.1311  -1.2740
 059  C7    C  CR6   0   0.117   5.8546  -2.0655  -0.5344
 059  C9    C  CH2   0  -0.343   6.3759  -3.4648  -0.3256
 059  N10   N  NH2   0  -0.792   6.9634  -4.0089  -1.5371
 059  H36   H  HCR6  0   0.251  -6.1617  -1.5356   2.1288
 059  H37   H  HCR6  0   0.256  -6.2619  -3.8296   3.0265
 059  H38   H  HCR6  0   0.256  -5.3882  -5.7237   1.6950
 059  H39   H  HCR6  0   0.256  -4.4141  -5.3045  -0.5421
 059  H40   H  HCR6  0   0.251  -4.3137  -3.0101  -1.4369
 059  H341  H  HCH2  0   0.272  -5.2913  -0.7119  -1.3294
 059  H342  H  HCH2  0   0.273  -5.9175  -0.0915   0.1941
 059  H331  H  HCH2  0   0.304  -3.6035  -0.0559   1.1528
 059  H332  H  HCH2  0   0.295  -2.9642  -0.7320  -0.3507
 059  HN31  H  HNC1  0   0.421  -1.9970   2.3195   0.8217
 059  H27   H  HCH1  0   0.311  -1.1200   1.1556  -1.7615
 059  H28   H  HCH1  0   0.247   0.6947   2.7430  -1.9529
 059  H301  H  HCH3  0   0.224  -2.0411   4.0892  -1.9090
 059  H302  H  HCH3  0   0.234  -0.6198   4.6620  -2.7772
 059  H303  H  HCH3  0   0.232  -1.3745   3.1362  -3.2367
 059  H291  H  HCH3  0   0.237   0.9121   3.5358   0.4289
 059  H292  H  HCH3  0   0.241   0.7283   4.8699  -0.6976
 059  H293  H  HCH3  0   0.226  -0.6408   4.3597   0.2768
 059  HO25  H  HOH1  0   0.491  -0.2576  -1.1954  -0.7697
 059  H151  H  HCH2  0   0.314   1.8560   0.0977  -1.4180
 059  H152  H  HCH2  0   0.299   2.2264   1.6655  -0.7212
 059  H1    H  HCH1  0   0.302   2.3724  -0.9320   0.8941
 059  HO13  H  HOH1  0   0.482   3.5449   0.8289   3.5290
 059  H8    H  HCR6  0   0.249   4.0684  -2.4005   0.5977
 059  H4    H  HCR6  0   0.253   4.5366   1.5565  -0.9770
 059  H5    H  HCR6  0   0.255   6.6628   0.8829  -1.9989
 059  H6    H  HCR6  0   0.249   7.5089  -1.4209  -1.7369
 059  H91   H  HCH2  0   0.241   7.1579  -3.4324   0.4388
 059  H92   H  HCH2  0   0.215   5.5693  -4.0788   0.0968
 059  H101  H  HNH2  0   0.354   7.3937  -4.9007  -1.3297
 059  H102  H  HNH2  0   0.344   6.2327  -4.1998  -2.2113

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
 059  C36  C37   aromatic  1.389  0.020  1.389
 059  C36  C35   aromatic  1.392  0.020  1.392
 059  C36  H36   single    0.930  0.020  1.080
 059  C37  C38   aromatic  1.389  0.020  1.389
 059  C37  H37   single    0.930  0.020  1.080
 059  C38  C39   aromatic  1.389  0.020  1.389
 059  C38  H38   single    0.930  0.020  1.080
 059  C39  C40   aromatic  1.388  0.020  1.388
 059  C39  H39   single    0.930  0.020  1.080
 059  C40  C35   aromatic  1.393  0.020  1.393
 059  C40  H40   single    0.930  0.020  1.080
 059  C35  C34   single    1.505  0.020  1.505
 059  C34  C33   single    1.527  0.020  1.527
 059  C34  H341  single    0.970  0.020  1.090
 059  C34  H342  single    0.970  0.020  1.090
 059  C33  S32   single    1.791  0.020  1.791
 059  C33  H331  single    0.970  0.020  1.090
 059  C33  H332  single    0.970  0.020  1.090
 059  S32  N31   single    1.638  0.020  1.638
 059  S32  O33   double    1.455  0.020  1.455
 059  S32  O32   double    1.456  0.020  1.456
 059  N31  C27   single    1.452  0.020  1.452
 059  N31  HN31  single    0.860  0.020  1.020
 059  C27  P24   single    1.846  0.020  1.846
 059  C27  C28   single    1.538  0.020  1.538
 059  C27  H27   single    0.970  0.020  1.090
 059  C28  C30   single    1.525  0.020  1.525
 059  C28  C29   single    1.526  0.020  1.526
 059  C28  H28   single    0.970  0.020  1.090
 059  C30  H301  single    0.970  0.020  1.090
 059  C30  H302  single    0.970  0.020  1.090
 059  C30  H303  single    0.970  0.020  1.090
 059  C29  H291  single    0.970  0.020  1.090
 059  C29  H292  single    0.970  0.020  1.090
 059  C29  H293  single    0.970  0.020  1.090
 059  P24  C15   single    1.814  0.020  1.814
 059  P24  O26   double    1.492  0.020  1.492
 059  P24  O25   single    1.618  0.020  1.618
 059  O25  HO25  single    0.850  0.020  0.980
 059  C15  C1    single    1.531  0.020  1.531
 059  C15  H151  single    0.970  0.020  1.090
 059  C15  H152  single    0.970  0.020  1.090
 059  C1   C3    single    1.517  0.020  1.517
 059  C1   C2    single    1.518  0.020  1.518
 059  C1   H1    single    0.970  0.020  1.090
 059  C2   O14   double    1.205  0.020  1.205
 059  C2   O13   single    1.324  0.020  1.324
 059  O13  HO13  single    0.850  0.020  0.980
 059  C3   C4    aromatic  1.391  0.020  1.391
 059  C3   C8    aromatic  1.391  0.020  1.391
 059  C8   C7    aromatic  1.391  0.020  1.391
 059  C8   H8    single    0.930  0.020  1.080
 059  C4   C5    aromatic  1.388  0.020  1.388
 059  C4   H4    single    0.930  0.020  1.080
 059  C5   C6    aromatic  1.387  0.020  1.387
 059  C5   H5    single    0.930  0.020  1.080
 059  C6   C7    aromatic  1.392  0.020  1.392
 059  C6   H6    single    0.930  0.020  1.080
 059  C7   C9    single    1.508  0.020  1.508
 059  C9   N10   single    1.452  0.020  1.452
 059  C9   H91   single    0.970  0.020  1.090
 059  C9   H92   single    0.970  0.020  1.090
 059  N10  H101  single    0.890  0.020  1.040
 059  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
 059  H36   C36  C35   119.58  3.000
 059  H36   C36  C37   119.74  3.000
 059  C35   C36  C37   120.68  3.000
 059  H37   C37  C38   120.04  3.000
 059  H37   C37  C36   119.85  3.000
 059  C38   C37  C36   120.10  3.000
 059  H38   C38  C39   120.17  3.000
 059  H38   C38  C37   120.18  3.000
 059  C39   C38  C37   119.64  3.000
 059  H39   C39  C40   119.84  3.000
 059  H39   C39  C38   120.08  3.000
 059  C40   C39  C38   120.08  3.000
 059  H40   C40  C35   119.56  3.000
 059  H40   C40  C39   119.75  3.000
 059  C35   C40  C39   120.69  3.000
 059  C34   C35  C40   120.52  3.000
 059  C34   C35  C36   120.65  3.000
 059  C40   C35  C36   118.80  3.000
 059  H342  C34  H341  107.53  3.000
 059  H342  C34  C33   109.83  3.000
 059  H341  C34  C33   109.74  3.000
 059  H342  C34  C35   109.96  3.000
 059  H341  C34  C35   110.00  3.000
 059  C33   C34  C35   109.75  3.000
 059  H332  C33  H331  108.28  3.000
 059  H332  C33  S32   106.89  3.000
 059  H331  C33  S32   106.87  3.000
 059  H332  C33  C34   111.34  3.000
 059  H331  C33  C34   111.54  3.000
 059  S32   C33  C34   111.68  3.000
 059  N31   S32  O33   106.64  3.000
 059  O33   S32  O32   119.60  3.000
 059  N31   S32  O32   107.54  3.000
 059  O32   S32  C33   107.91  3.000
 059  O33   S32  C33   107.76  3.000
 059  N31   S32  C33   106.73  3.000
 059  HN31  N31  C27   117.95  3.000
 059  HN31  N31  S32   114.94  3.000
 059  C27   N31  S32   124.51  3.000
 059  H27   C27  P24   107.18  3.000
 059  H27   C27  C28   107.63  3.000
 059  P24   C27  C28   114.40  3.000
 059  H27   C27  N31   108.62  3.000
 059  C28   C27  N31   112.05  3.000
 059  P24   C27  N31   106.74  3.000
 059  H28   C28  C29   108.53  3.000
 059  H28   C28  C30   107.45  3.000
 059  C29   C28  C30   110.62  3.000
 059  H28   C28  C27   106.48  3.000
 059  C29   C28  C27   113.11  3.000
 059  C30   C28  C27   110.39  3.000
 059  H303  C30  H302  107.92  3.000
 059  H303  C30  H301  108.08  3.000
 059  H302  C30  H301  107.73  3.000
 059  H303  C30  C28   111.80  3.000
 059  H302  C30  C28   109.94  3.000
 059  H301  C30  C28   111.22  3.000
 059  H293  C29  H292  107.20  3.000
 059  H293  C29  H291  107.92  3.000
 059  H292  C29  H291  107.24  3.000
 059  H293  C29  C28   111.13  3.000
 059  H292  C29  C28   109.98  3.000
 059  H291  C29  C28   113.12  3.000
 059  C15   P24  O26   114.19  3.000
 059  O26   P24  O25   109.00  3.000
 059  C15   P24  O25   105.22  3.000
 059  O25   P24  C27   105.61  3.000
 059  O26   P24  C27   112.68  3.000
 059  C15   P24  C27   109.52  3.000
 059  HO25  O25  P24   115.60  3.000
 059  H152  C15  H151  107.09  3.000
 059  H152  C15  C1    110.57  3.000
 059  H151  C15  C1    110.23  3.000
 059  H152  C15  P24   109.75  3.000
 059  H151  C15  P24   109.12  3.000
 059  C1    C15  P24   110.03  3.000
 059  H1    C1   C3    107.51  3.000
 059  H1    C1   C2    108.68  3.000
 059  C3    C1   C2    107.74  3.000
 059  H1    C1   C15   109.81  3.000
 059  C2    C1   C15   110.90  3.000
 059  C3    C1   C15   112.08  3.000
 059  O13   C2   O14   123.87  3.000
 059  O13   C2   C1    111.78  3.000
 059  O14   C2   C1    124.24  3.000
 059  HO13  O13  C2    110.03  3.000
 059  C4    C3   C8    119.08  3.000
 059  C8    C3   C1    119.53  3.000
 059  C4    C3   C1    121.39  3.000
 059  H8    C8   C7    119.19  3.000
 059  H8    C8   C3    119.18  3.000
 059  C7    C8   C3    121.62  3.000
 059  H4    C4   C5    119.36  3.000
 059  H4    C4   C3    120.83  3.000
 059  C5    C4   C3    119.81  3.000
 059  H5    C5   C6    119.81  3.000
 059  H5    C5   C4    119.57  3.000
 059  C6    C5   C4    120.62  3.000
 059  H6    C6   C7    119.60  3.000
 059  H6    C6   C5    120.09  3.000
 059  C7    C6   C5    120.31  3.000
 059  C9    C7   C6    121.17  3.000
 059  C9    C7   C8    120.26  3.000
 059  C6    C7   C8    118.56  3.000
 059  H92   C9   H91   105.83  3.000
 059  H92   C9   N10   114.11  3.000
 059  H91   C9   N10   107.75  3.000
 059  H92   C9   C7    108.55  3.000
 059  H91   C9   C7    108.45  3.000
 059  N10   C9   C7    111.84  3.000
 059  H102  N10  H101  106.11  3.000
 059  H102  N10  C9    109.53  3.000
 059  H101  N10  C9    109.35  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
 059  CONST_01  C39   C38  C37  C36    0.00   0.0  0
 059  CONST_02  C39   C40  C35  C36    0.00   0.0  0
 059  CONST_03  C40   C35  C36  C37    0.00   0.0  0
 059  CONST_04  C40   C39  C38  C37    0.00   0.0  0
 059  CONST_05  C35   C36  C37  C38    0.00   0.0  0
 059  CONST_06  C35   C40  C39  C38    0.00   0.0  0
 059  CONST_07  C6    C5   C4   C3     0.00   0.0  0
 059  CONST_08  C6    C7   C8   C3     0.00   0.0  0
 059  CONST_09  C5    C4   C3   C8     0.00   0.0  0
 059  CONST_10  C5    C6   C7   C8     0.00   0.0  0
 059  CONST_11  C7    C8   C3   C4     0.00   0.0  0
 059  CONST_12  C7    C6   C5   C4     0.00   0.0  0
 059  CONST_13  C34   C35  C36  C37  180.00   0.0  0
 059  CONST_14  C34   C35  C40  C39  180.00   0.0  0
 059  CONST_15  C5    C4   C3   C1   180.00   0.0  0
 059  CONST_16  C7    C8   C3   C1   180.00   0.0  0
 059  CONST_17  C9    C7   C8   C3   180.00   0.0  0
 059  CONST_18  C9    C7   C6   C5   180.00   0.0  0
 059  CONST_19  H38   C38  C37  C36  180.00   0.0  0
 059  CONST_20  H40   C40  C35  C36  180.00   0.0  0
 059  CONST_21  H39   C39  C38  C37  180.00   0.0  0
 059  CONST_22  H36   C36  C37  C38  180.00   0.0  0
 059  CONST_23  H37   C37  C38  C39  180.00   0.0  0
 059  CONST_24  H5    C5   C4   C3   180.00   0.0  0
 059  CONST_25  H4    C4   C3   C8   180.00   0.0  0
 059  CONST_26  H6    C6   C7   C8   180.00   0.0  0
 059  CONST_27  H8    C8   C3   C4   180.00   0.0  0
 059  CONST_28  HO13  O13  C2   C1   180.00   0.0  0
 059  Var_01    C33   C34  C35  C36   93.84  30.0  2
 059  Var_02    N10   C9   C7   C8   139.40  30.0  2
 059  Var_03    S32   C33  C34  C35  178.01  30.0  3
 059  Var_04    H101  N10  C9   C7   173.56  30.0  3
 059  Var_05    N31   S32  C33  C34  178.99  30.0  3
 059  Var_06    C27   N31  S32  C33   85.58  30.0  3
 059  Var_07    C1    C15  P24  C27  171.66  30.0  3
 059  Var_08    H301  C30  C28  C27   62.93  30.0  3
 059  Var_09    H291  C29  C28  C27   57.73  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
 059  chir_01  C27  N31  P24  C28  positiv
 059  chir_03  C1   C15  C3   C2   negativ
 059  chir_04  P24  C15  O26  O25  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
 059  plan-1  C36   0.020
 059  plan-1  C37   0.020
 059  plan-1  C38   0.020
 059  plan-1  C39   0.020
 059  plan-1  C40   0.020
 059  plan-1  C35   0.020
 059  plan-1  C34   0.020
 059  plan-1  H36   0.020
 059  plan-1  H37   0.020
 059  plan-1  H38   0.020
 059  plan-1  H39   0.020
 059  plan-1  H40   0.020
 059  plan-2  C1    0.020
 059  plan-2  C3    0.020
 059  plan-2  C8    0.020
 059  plan-2  C4    0.020
 059  plan-2  C5    0.020
 059  plan-2  C6    0.020
 059  plan-2  C7    0.020
 059  plan-2  C9    0.020
 059  plan-2  H8    0.020
 059  plan-2  H4    0.020
 059  plan-2  H5    0.020
 059  plan-2  H6    0.020
 059  plan-3  C1    0.020
 059  plan-3  C2    0.020
 059  plan-3  O14   0.020
 059  plan-3  O13   0.020
 059  plan-3  HO13  0.020

