# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:23:19 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[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
 235  235  '(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-hydroxy{(1R)-2-methyl-1-[(phenylsulfonyl)amino]propyl}phosphoryl]propanoic acid'  ligand  55  30  .  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_235
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
 235  C35   C  CR16   0  -0.229   1.1350   2.0546   0.3830
 235  C36   C  CR16   0  -0.233  -0.1012   2.6627   0.2464
 235  C37   C  CR16   0  -0.215  -0.6850   2.7870  -1.0085
 235  C38   C  CR16   0  -0.244  -0.0231   2.3217  -2.1344
 235  C39   C  CR16   0  -0.248   1.2184   1.7106  -2.0123
 235  C34   C  CR6    0  -0.200   1.7838   1.5799  -0.7524
 235  S32   S  S      0   1.359   3.3191   0.7102  -0.5515
 235  O33   O  OS     0  -0.659   3.8611   0.4726  -1.8811
 235  O32   O  OS     0  -0.677   4.1213   1.4389   0.4229
 235  N31   N  NC1    0  -0.727   2.9579  -0.7243   0.1446
 235  C27   C  CH1    0  -0.355   2.0434  -1.6625  -0.5183
 235  C28   C  CH1    0  -0.207   2.7269  -2.9879  -0.8889
 235  C30   C  CH3    0  -0.674   1.8387  -3.7696  -1.8530
 235  C29   C  CH3    0  -0.640   4.1065  -2.7909  -1.5068
 235  P24   P  P      0   1.226   0.5890  -1.8774   0.6930
 235  O25   O  O      0  -0.805   1.0100  -1.0613   1.9144
 235  O26   O  OP    -1  -0.784   0.2668  -3.3391   0.8981
 235  C15   C  CH2    0  -0.711  -0.7730  -1.0153  -0.1655
 235  C1    C  CH1    0  -0.415  -2.0037  -0.8127   0.7212
 235  C2    C  C      0   0.426  -2.8188  -2.1166   0.9134
 235  O14   O  O      0  -0.604  -3.0849  -2.7684  -0.1143
 235  O13   O  OC    -1  -0.620  -3.1785  -2.3862   2.0765
 235  C3    C  CR6    0   0.186  -2.8977   0.2669   0.1618
 235  C8    C  CR16   0  -0.390  -3.2481   1.3631   0.9442
 235  C4    C  CR16   0  -0.311  -3.3676   0.2202  -1.1499
 235  C5    C  CR16   0  -0.224  -4.1497   1.2492  -1.6520
 235  C6    C  CR16   0  -0.318  -4.4867   2.3385  -0.8579
 235  C7    C  CR6    0   0.101  -4.0379   2.4021   0.4574
 235  C9    C  CH2    0  -0.336  -4.3944   3.5585   1.3580
 235  N10   N  NH2    0  -0.793  -4.5061   4.8105   0.6284
 235  H35   H  HCR6   0   0.274   1.5757   1.9434   1.3645
 235  H36   H  HCR6   0   0.260  -0.6194   3.0245   1.1238
 235  H37   H  HCR6   0   0.264  -1.6648   3.2354  -1.1054
 235  H38   H  HCR6   0   0.265  -0.4756   2.4215  -3.1117
 235  H39   H  HCR6   0   0.278   1.7280   1.3385  -2.8902
 235  HN31  H  HNC1   0   0.407   2.6392  -0.5848   1.1144
 235  H27   H  HCH1   0   0.251   1.6536  -1.2204  -1.4452
 235  H28   H  HCH1   0   0.212   2.8437  -3.5813   0.0241
 235  H301  H  HCH3   0   0.207   1.6915  -3.2094  -2.7804
 235  H302  H  HCH3   0   0.222   2.2992  -4.7234  -2.1159
 235  H303  H  HCH3   0   0.241   0.8618  -3.9774  -1.4221
 235  H291  H  HCH3   0   0.223   4.7870  -2.2711  -0.8341
 235  H292  H  HCH3   0   0.216   4.5494  -3.7596  -1.7473
 235  H293  H  HCH3   0   0.210   4.0473  -2.2152  -2.4323
 235  H151  H  HCH2   0   0.261  -0.3938  -0.0424  -0.4813
 235  H152  H  HCH2   0   0.238  -1.0388  -1.5638  -1.0715
 235  H1    H  HCH1   0   0.216  -1.6642  -0.4704   1.7022
 235  H8    H  HCR6   0   0.230  -2.8710   1.4237   1.9607
 235  H4    H  HCR6   0   0.233  -3.1105  -0.6176  -1.7843
 235  H5    H  HCR6   0   0.238  -4.4991   1.2049  -2.6765
 235  H6    H  HCR6   0   0.237  -5.0851   3.1442  -1.2625
 235  H91   H  HCH2   0   0.236  -5.3651   3.3583   1.8225
 235  H92   H  HCH2   0   0.209  -3.6709   3.5897   2.1841
 235  H101  H  HNH2   0   0.353  -4.7982   5.5403   1.2656
 235  H102  H  HNH2   0   0.340  -3.5924   5.0875   0.2912

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
 235  C35  C34   aromatic  1.391  0.020  1.391
 235  C35  C36   aromatic  1.384  0.020  1.384
 235  C35  H35   single    0.930  0.020  1.080
 235  C36  C37   aromatic  1.390  0.020  1.390
 235  C36  H36   single    0.930  0.020  1.080
 235  C37  C38   aromatic  1.386  0.020  1.386
 235  C37  H37   single    0.930  0.020  1.080
 235  C38  C39   aromatic  1.389  0.020  1.389
 235  C38  H38   single    0.930  0.020  1.080
 235  C39  C34   aromatic  1.387  0.020  1.387
 235  C39  H39   single    0.930  0.020  1.080
 235  C34  S32   single    1.776  0.020  1.776
 235  S32  N31   single    1.635  0.020  1.635
 235  S32  O33   double    1.455  0.020  1.455
 235  S32  O32   double    1.457  0.020  1.457
 235  N31  C27   single    1.468  0.020  1.468
 235  N31  HN31  single    0.890  0.020  1.040
 235  C27  C28   single    1.537  0.020  1.537
 235  C27  P24   single    1.905  0.020  1.905
 235  C27  H27   single    0.970  0.020  1.090
 235  C28  C30   single    1.526  0.020  1.526
 235  C28  C29   single    1.524  0.020  1.524
 235  C28  H28   single    0.970  0.020  1.090
 235  C30  H301  single    0.970  0.020  1.090
 235  C30  H302  single    0.970  0.020  1.090
 235  C30  H303  single    0.970  0.020  1.090
 235  C29  H291  single    0.970  0.020  1.090
 235  C29  H292  single    0.970  0.020  1.090
 235  C29  H293  single    0.970  0.020  1.090
 235  P24  O25   deloc     1.528  0.020  1.528
 235  P24  C15   single    1.826  0.020  1.826
 235  P24  O26   deloc     1.511  0.020  1.511
 235  C15  C1    single    1.530  0.020  1.530
 235  C15  H151  single    0.970  0.020  1.090
 235  C15  H152  single    0.970  0.020  1.090
 235  C1   C3    single    1.509  0.020  1.509
 235  C1   C2    single    1.550  0.020  1.550
 235  C1   H1    single    0.970  0.020  1.090
 235  C2   O14   deloc     1.246  0.020  1.246
 235  C2   O13   deloc     1.247  0.020  1.247
 235  C3   C8    aromatic  1.392  0.020  1.392
 235  C3   C4    aromatic  1.394  0.020  1.394
 235  C8   C7    aromatic  1.393  0.020  1.393
 235  C8   H8    single    0.930  0.020  1.080
 235  C4   C5    aromatic  1.387  0.020  1.387
 235  C4   H4    single    0.930  0.020  1.080
 235  C5   C6    aromatic  1.389  0.020  1.389
 235  C5   H5    single    0.930  0.020  1.080
 235  C6   C7    aromatic  1.391  0.020  1.391
 235  C6   H6    single    0.930  0.020  1.080
 235  C7   C9    single    1.508  0.020  1.508
 235  C9   N10   single    1.453  0.020  1.453
 235  C9   H91   single    0.970  0.020  1.090
 235  C9   H92   single    0.970  0.020  1.090
 235  N10  H101  single    0.890  0.020  1.040
 235  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
 235  H35   C35  C34   121.03  3.000
 235  H35   C35  C36   119.90  3.000
 235  C34   C35  C36   119.06  3.000
 235  H36   C36  C37   120.09  3.000
 235  H36   C36  C35   119.66  3.000
 235  C37   C36  C35   120.23  3.000
 235  H37   C37  C38   119.92  3.000
 235  H37   C37  C36   119.89  3.000
 235  C38   C37  C36   120.18  3.000
 235  H38   C38  C39   119.60  3.000
 235  H38   C38  C37   120.20  3.000
 235  C39   C38  C37   120.19  3.000
 235  H39   C39  C34   120.86  3.000
 235  H39   C39  C38   120.09  3.000
 235  C34   C39  C38   119.05  3.000
 235  S32   C34  C39   120.09  3.000
 235  S32   C34  C35   118.55  3.000
 235  C39   C34  C35   121.27  3.000
 235  N31   S32  O32   106.00  3.000
 235  O32   S32  O33   119.17  3.000
 235  N31   S32  O33   109.15  3.000
 235  O32   S32  C34   107.86  3.000
 235  O33   S32  C34   107.37  3.000
 235  N31   S32  C34   106.67  3.000
 235  HN31  N31  C27   108.59  3.000
 235  HN31  N31  S32   110.50  3.000
 235  C27   N31  S32   120.40  3.000
 235  H27   C27  P24   108.12  3.000
 235  H27   C27  C28   107.55  3.000
 235  P24   C27  C28   113.31  3.000
 235  H27   C27  N31   110.17  3.000
 235  P24   C27  N31   105.10  3.000
 235  C28   C27  N31   112.52  3.000
 235  H28   C28  C29   108.15  3.000
 235  H28   C28  C30   108.13  3.000
 235  C29   C28  C30   109.68  3.000
 235  H28   C28  C27   108.28  3.000
 235  C29   C28  C27   112.88  3.000
 235  C30   C28  C27   109.59  3.000
 235  H303  C30  H302  107.90  3.000
 235  H303  C30  H301  108.24  3.000
 235  H302  C30  H301  107.48  3.000
 235  H303  C30  C28   111.73  3.000
 235  H302  C30  C28   110.74  3.000
 235  H301  C30  C28   110.59  3.000
 235  H293  C29  H292  107.65  3.000
 235  H293  C29  H291  107.82  3.000
 235  H292  C29  H291  107.82  3.000
 235  H293  C29  C28   111.28  3.000
 235  H292  C29  C28   109.97  3.000
 235  H291  C29  C28   112.13  3.000
 235  C15   P24  O26   111.19  3.000
 235  O26   P24  O25   117.84  3.000
 235  C15   P24  O25   109.21  3.000
 235  O26   P24  C27   111.00  3.000
 235  C15   P24  C27   102.55  3.000
 235  O25   P24  C27   103.75  3.000
 235  H152  C15  H151  107.00  3.000
 235  H152  C15  C1    110.57  3.000
 235  H151  C15  C1    109.22  3.000
 235  H152  C15  P24   109.54  3.000
 235  H151  C15  P24   107.33  3.000
 235  C1    C15  P24   112.95  3.000
 235  H1    C1   C3    107.02  3.000
 235  H1    C1   C2    108.40  3.000
 235  C3    C1   C2    109.65  3.000
 235  H1    C1   C15   108.16  3.000
 235  C2    C1   C15   112.55  3.000
 235  C3    C1   C15   110.87  3.000
 235  O13   C2   O14   126.50  3.000
 235  O13   C2   C1    116.70  3.000
 235  O14   C2   C1    116.76  3.000
 235  C4    C3   C8    118.07  3.000
 235  C4    C3   C1    121.63  3.000
 235  C8    C3   C1    120.28  3.000
 235  H8    C8   C7    118.84  3.000
 235  H8    C8   C3    118.87  3.000
 235  C7    C8   C3    122.27  3.000
 235  H4    C4   C5    119.76  3.000
 235  H4    C4   C3    119.84  3.000
 235  C5    C4   C3    120.39  3.000
 235  H5    C5   C6    119.63  3.000
 235  H5    C5   C4    119.60  3.000
 235  C6    C5   C4    120.77  3.000
 235  H6    C6   C7    119.86  3.000
 235  H6    C6   C5    120.27  3.000
 235  C7    C6   C5    119.86  3.000
 235  C9    C7   C6    121.55  3.000
 235  C9    C7   C8    119.82  3.000
 235  C6    C7   C8    118.63  3.000
 235  H92   C9   H91   105.67  3.000
 235  H92   C9   N10   113.81  3.000
 235  H91   C9   N10   107.61  3.000
 235  H92   C9   C7    108.36  3.000
 235  H91   C9   C7    108.83  3.000
 235  N10   C9   C7    112.27  3.000
 235  H102  N10  H101  105.84  3.000
 235  H102  N10  C9    109.48  3.000
 235  H101  N10  C9    109.11  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
 235  CONST_01  C38   C39  C34  C35     0.00   0.0  0
 235  CONST_02  C38   C37  C36  C35     0.00   0.0  0
 235  CONST_03  C39   C34  C35  C36     0.00   0.0  0
 235  CONST_04  C39   C38  C37  C36     0.00   0.0  0
 235  CONST_05  C34   C35  C36  C37     0.00   0.0  0
 235  CONST_06  C34   C39  C38  C37     0.00   0.0  0
 235  CONST_07  C6    C7   C8   C3      0.00   0.0  0
 235  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 235  CONST_09  C5    C4   C3   C8      0.00   0.0  0
 235  CONST_10  C5    C6   C7   C8      0.00   0.0  0
 235  CONST_11  C7    C8   C3   C4      0.00   0.0  0
 235  CONST_12  C7    C6   C5   C4      0.00   0.0  0
 235  CONST_13  S32   C34  C35  C36   180.00   0.0  0
 235  CONST_14  S32   C34  C39  C38   180.00   0.0  0
 235  CONST_15  C7    C8   C3   C1    180.00   0.0  0
 235  CONST_16  C5    C4   C3   C1    180.00   0.0  0
 235  CONST_17  C9    C7   C8   C3    180.00   0.0  0
 235  CONST_18  C9    C7   C6   C5    180.00   0.0  0
 235  CONST_19  H39   C39  C34  C35   180.00   0.0  0
 235  CONST_20  H37   C37  C36  C35   180.00   0.0  0
 235  CONST_21  H38   C38  C37  C36   180.00   0.0  0
 235  CONST_22  H35   C35  C36  C37   180.00   0.0  0
 235  CONST_23  H36   C36  C37  C38   180.00   0.0  0
 235  CONST_24  H5    C5   C4   C3    180.00   0.0  0
 235  CONST_25  H4    C4   C3   C8    180.00   0.0  0
 235  CONST_26  H6    C6   C7   C8    180.00   0.0  0
 235  CONST_27  H8    C8   C3   C4    180.00   0.0  0
 235  Var_01    N31   S32  C34  C35    69.97  30.0  2
 235  Var_02    N10   C9   C7   C8    146.97  30.0  2
 235  Var_03    C27   N31  S32  C34    59.31  30.0  3
 235  Var_04    H101  N10  C9   C7    176.73  30.0  3
 235  Var_05    C1    C15  P24  C27  -169.16  30.0  3
 235  Var_06    H301  C30  C28  C27    61.92  30.0  3
 235  Var_07    H291  C29  C28  C27    59.80  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
 235  chir_01  C27  N31  C28  P24  negativ
 235  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
 235  plan-1  C35  0.020
 235  plan-1  C36  0.020
 235  plan-1  C37  0.020
 235  plan-1  C38  0.020
 235  plan-1  C39  0.020
 235  plan-1  C34  0.020
 235  plan-1  S32  0.020
 235  plan-1  H35  0.020
 235  plan-1  H36  0.020
 235  plan-1  H37  0.020
 235  plan-1  H38  0.020
 235  plan-1  H39  0.020
 235  plan-2  C1   0.020
 235  plan-2  C3   0.020
 235  plan-2  C8   0.020
 235  plan-2  C4   0.020
 235  plan-2  C5   0.020
 235  plan-2  C6   0.020
 235  plan-2  C7   0.020
 235  plan-2  C9   0.020
 235  plan-2  H8   0.020
 235  plan-2  H4   0.020
 235  plan-2  H5   0.020
 235  plan-2  H6   0.020
 235  plan-3  C1   0.020
 235  plan-3  C2   0.020
 235  plan-3  O14  0.020
 235  plan-3  O13  0.020

