# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:39:59 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)[P](O)(=O)C[C@@H](CCc1ccccc1)C(O)=O
#
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
 LA9  LA9  '(2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid'  ligand  61  30  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LA9
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
 LA9  C28   C  C      0   0.528   6.3423   2.0530  -0.4906
 LA9  O30   O  O      0  -0.508   6.3056   1.9564  -1.7103
 LA9  C29   C  CH3    0  -0.779   7.2544   3.0287   0.2074
 LA9  N27   N  NH1    0  -0.623   5.5873   1.2842   0.3131
 LA9  C22   C  CH1    0  -0.227   4.5962   0.3833  -0.2054
 LA9  C20   C  C      0   0.560   3.4113   1.1534  -0.7975
 LA9  O21   O  O      0  -0.488   3.1829   2.3142  -0.5040
 LA9  C23   C  CH2    0  -0.436   4.0826  -0.5514   0.8961
 LA9  C24   C  CH1    0  -0.231   5.1624  -1.3660   1.6091
 LA9  C25   C  CH3    0  -0.653   4.5047  -2.2629   2.6534
 LA9  C26   C  CH3    0  -0.665   5.9957  -2.1926   0.6354
 LA9  N19   N  NH1    0  -0.619   2.6635   0.4213  -1.6438
 LA9  C17   C  CH1    0  -0.329   1.2548   0.6859  -1.8995
 LA9  C18   C  CH3    0  -0.671   0.8867   0.2692  -3.3135
 LA9  P14   P  P      0   1.201   0.3446  -0.2585  -0.5684
 LA9  O16   O  OP    -1  -0.819   0.6862  -1.7205  -0.7913
 LA9  C13   C  CH2    0  -0.703  -1.4255   0.0610  -0.9386
 LA9  C04   C  CH1    0  -0.319  -2.3570  -0.3594   0.2002
 LA9  C05   C  CH2    0  -0.393  -3.7842   0.1130  -0.0819
 LA9  C06   C  CH2    0  -0.512  -4.7617  -0.1872   1.0575
 LA9  C07   C  C      0   0.143  -6.1402   0.3332   0.7650
 LA9  C08   C  C1     0  -0.313  -7.0347  -0.4159   0.0017
 LA9  C09   C  C1     0  -0.240  -8.2945   0.0756  -0.3120
 LA9  C10   C  C1     0  -0.277  -8.6848   1.3320   0.1350
 LA9  C11   C  C1     0  -0.240  -7.8043   2.0888   0.8967
 LA9  C12   C  C1     0  -0.319  -6.5447   1.5916   1.2066
 LA9  C02   C  C      0   0.417  -2.3354  -1.8873   0.4052
 LA9  O01   O  OC    -1  -0.626  -1.9820  -2.3183   1.5213
 LA9  O03   O  O      0  -0.625  -2.7109  -2.5797  -0.5645
 LA9  O15   O  O      0  -0.805   0.6925   0.3869   0.7574
 LA9  H29   H  HCH3   0   0.248   7.2034   2.9720   1.2929
 LA9  H29A  H  HCH3   0   0.265   8.2841   2.8486  -0.1002
 LA9  H29B  H  HCH3   0   0.266   6.9977   4.0433  -0.0971
 LA9  HN27  H  HNH1   0   0.399   5.5822   1.4771   1.3016
 LA9  H22   H  HCH1   0   0.268   5.0514  -0.2194  -0.9973
 LA9  H23   H  HCH2   0   0.244   3.5158   0.0339   1.6264
 LA9  H23A  H  HCH2   0   0.240   3.3561  -1.2346   0.4475
 LA9  H24   H  HCH1   0   0.218   5.8352  -0.6796   2.1354
 LA9  H25   H  HCH3   0   0.215   3.8414  -2.9908   2.1792
 LA9  H25A  H  HCH3   0   0.227   5.2498  -2.8173   3.2257
 LA9  H25B  H  HCH3   0   0.226   3.9073  -1.6832   3.3594
 LA9  H26   H  HCH3   0   0.216   5.3576  -2.8385   0.0273
 LA9  H26A  H  HCH3   0   0.230   6.5789  -1.5664  -0.0405
 LA9  H26B  H  HCH3   0   0.231   6.6995  -2.8323   1.1705
 LA9  HN19  H  HNH1   0   0.381   2.9141  -0.5536  -1.7334
 LA9  H17   H  HCH1   0   0.244   1.0861   1.7563  -1.7746
 LA9  H18   H  HCH3   0   0.221   1.0397  -0.8016  -3.4578
 LA9  H18A  H  HCH3   0   0.233  -0.1619   0.4833  -3.5190
 LA9  H18B  H  HCH3   0   0.231   1.4863   0.8021  -4.0534
 LA9  H13   H  HCH2   0   0.224  -1.7196  -0.4538  -1.8569
 LA9  H13A  H  HCH2   0   0.221  -1.5433   1.1342  -1.1313
 LA9  H04   H  HCH1   0   0.194  -2.0128   0.1247   1.1196
 LA9  H05   H  HCH2   0   0.212  -3.7788   1.1926  -0.2664
 LA9  H05A  H  HCH2   0   0.209  -4.1457  -0.3553  -1.0023
 LA9  H06   H  HCH2   0   0.239  -4.8079  -1.2658   1.2261
 LA9  H06A  H  HCH2   0   0.230  -4.3837   0.2573   1.9825
 LA9  H08   H  H      0   0.243  -6.7416  -1.3987  -0.3502
 LA9  H09   H  H      0   0.251  -8.9736  -0.5236  -0.9052
 LA9  H10   H  H      0   0.251  -9.6680   1.7154  -0.1061
 LA9  H11   H  H      0   0.250  -8.0980   3.0677   1.2540
 LA9  H12   H  H      0   0.243  -5.8670   2.1885   1.8064

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
 LA9  C02  O01   deloc     1.248  0.020  1.248
 LA9  C04  C02   single    1.542  0.020  1.542
 LA9  C02  O03   deloc     1.249  0.020  1.249
 LA9  C05  C04   single    1.530  0.020  1.530
 LA9  C04  C13   single    1.530  0.020  1.530
 LA9  C04  H04   single    0.970  0.020  1.090
 LA9  C06  C05   single    1.531  0.020  1.531
 LA9  C05  H05   single    0.970  0.020  1.090
 LA9  C05  H05A  single    0.970  0.020  1.090
 LA9  C06  C07   single    1.502  0.020  1.502
 LA9  C06  H06   single    0.970  0.020  1.090
 LA9  C06  H06A  single    0.970  0.020  1.090
 LA9  C12  C07   aromatic  1.394  0.020  1.394
 LA9  C07  C08   aromatic  1.394  0.020  1.394
 LA9  C08  C09   aromatic  1.388  0.020  1.388
 LA9  C08  H08   single    0.930  0.020  1.080
 LA9  C10  C09   aromatic  1.390  0.020  1.390
 LA9  C09  H09   single    0.930  0.020  1.080
 LA9  C11  C10   aromatic  1.389  0.020  1.389
 LA9  C10  H10   single    0.930  0.020  1.080
 LA9  C12  C11   aromatic  1.389  0.020  1.389
 LA9  C11  H11   single    0.930  0.020  1.080
 LA9  C12  H12   single    0.930  0.020  1.080
 LA9  C13  P14   single    1.836  0.020  1.836
 LA9  C13  H13   single    0.970  0.020  1.090
 LA9  C13  H13A  single    0.970  0.020  1.090
 LA9  P14  O15   deloc     1.515  0.020  1.515
 LA9  P14  C17   single    1.869  0.020  1.869
 LA9  P14  O16   deloc     1.518  0.020  1.518
 LA9  C18  C17   single    1.519  0.020  1.519
 LA9  N19  C17   single    1.456  0.020  1.456
 LA9  C17  H17   single    0.970  0.020  1.090
 LA9  C18  H18   single    0.970  0.020  1.090
 LA9  C18  H18A  single    0.970  0.020  1.090
 LA9  C18  H18B  single    0.970  0.020  1.090
 LA9  N19  C20   single    1.346  0.020  1.346
 LA9  N19  HN19  single    0.890  0.020  1.040
 LA9  C22  C20   single    1.532  0.020  1.532
 LA9  C20  O21   double    1.219  0.020  1.219
 LA9  C22  C23   single    1.533  0.020  1.533
 LA9  C22  N27   single    1.436  0.020  1.436
 LA9  C22  H22   single    0.970  0.020  1.090
 LA9  C24  C23   single    1.529  0.020  1.529
 LA9  C23  H23   single    0.970  0.020  1.090
 LA9  C23  H23A  single    0.970  0.020  1.090
 LA9  C25  C24   single    1.526  0.020  1.526
 LA9  C24  C26   single    1.525  0.020  1.525
 LA9  C24  H24   single    0.970  0.020  1.090
 LA9  C25  H25   single    0.970  0.020  1.090
 LA9  C25  H25A  single    0.970  0.020  1.090
 LA9  C25  H25B  single    0.970  0.020  1.090
 LA9  C26  H26   single    0.970  0.020  1.090
 LA9  C26  H26A  single    0.970  0.020  1.090
 LA9  C26  H26B  single    0.970  0.020  1.090
 LA9  C28  N27   single    1.344  0.020  1.344
 LA9  N27  HN27  single    0.860  0.020  1.020
 LA9  C29  C28   single    1.507  0.020  1.507
 LA9  C28  O30   double    1.224  0.020  1.224
 LA9  C29  H29   single    0.970  0.020  1.090
 LA9  C29  H29A  single    0.970  0.020  1.090
 LA9  C29  H29B  single    0.970  0.020  1.090

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
 LA9  N27   C28  C29   115.68  3.000
 LA9  C29   C28  O30   122.06  3.000
 LA9  N27   C28  O30   122.26  3.000
 LA9  H29B  C29  H29A  107.31  3.000
 LA9  H29B  C29  H29   108.43  3.000
 LA9  H29A  C29  H29   108.50  3.000
 LA9  H29B  C29  C28   109.31  3.000
 LA9  H29A  C29  C28   109.52  3.000
 LA9  H29   C29  C28   113.57  3.000
 LA9  HN27  N27  C22   118.10  3.000
 LA9  HN27  N27  C28   118.69  3.000
 LA9  C22   N27  C28   122.04  3.000
 LA9  H22   C22  C23   108.87  3.000
 LA9  H22   C22  C20   108.60  3.000
 LA9  C23   C22  C20   108.96  3.000
 LA9  H22   C22  N27   108.64  3.000
 LA9  C23   C22  N27   110.74  3.000
 LA9  C20   C22  N27   110.97  3.000
 LA9  N19   C20  O21   124.43  3.000
 LA9  O21   C20  C22   122.04  3.000
 LA9  N19   C20  C22   113.53  3.000
 LA9  H23A  C23  H23   105.30  3.000
 LA9  H23A  C23  C24   109.12  3.000
 LA9  H23   C23  C24   109.85  3.000
 LA9  H23A  C23  C22   107.98  3.000
 LA9  H23   C23  C22   109.08  3.000
 LA9  C24   C23  C22   115.03  3.000
 LA9  H24   C24  C26   108.10  3.000
 LA9  H24   C24  C25   107.71  3.000
 LA9  C26   C24  C25   110.73  3.000
 LA9  H24   C24  C23   108.90  3.000
 LA9  C26   C24  C23   112.14  3.000
 LA9  C25   C24  C23   109.14  3.000
 LA9  H25B  C25  H25A  107.72  3.000
 LA9  H25B  C25  H25   107.59  3.000
 LA9  H25A  C25  H25   107.68  3.000
 LA9  H25B  C25  C24   111.49  3.000
 LA9  H25A  C25  C24   111.31  3.000
 LA9  H25   C25  C24   110.86  3.000
 LA9  H26B  C26  H26A  107.19  3.000
 LA9  H26B  C26  H26   107.63  3.000
 LA9  H26A  C26  H26   107.87  3.000
 LA9  H26B  C26  C24   110.92  3.000
 LA9  H26A  C26  C24   112.14  3.000
 LA9  H26   C26  C24   110.89  3.000
 LA9  HN19  N19  C17   113.56  3.000
 LA9  HN19  N19  C20   116.28  3.000
 LA9  C17   N19  C20   123.31  3.000
 LA9  H17   C17  P14   109.82  3.000
 LA9  H17   C17  C18   109.77  3.000
 LA9  P14   C17  C18   113.97  3.000
 LA9  H17   C17  N19   107.93  3.000
 LA9  C18   C17  N19   110.36  3.000
 LA9  P14   C17  N19   104.73  3.000
 LA9  H18B  C18  H18A  107.75  3.000
 LA9  H18B  C18  H18   108.21  3.000
 LA9  H18A  C18  H18   107.62  3.000
 LA9  H18B  C18  C17   111.34  3.000
 LA9  H18A  C18  C17   110.78  3.000
 LA9  H18   C18  C17   110.99  3.000
 LA9  O15   P14  C13   108.88  3.000
 LA9  O15   P14  O16   119.16  3.000
 LA9  C13   P14  O16   110.79  3.000
 LA9  O16   P14  C17   105.81  3.000
 LA9  O15   P14  C17   107.23  3.000
 LA9  C13   P14  C17   103.76  3.000
 LA9  H13A  C13  H13   106.53  3.000
 LA9  H13A  C13  C04   109.53  3.000
 LA9  H13   C13  C04   109.39  3.000
 LA9  H13A  C13  P14   108.01  3.000
 LA9  H13   C13  P14   110.29  3.000
 LA9  C04   C13  P14   112.88  3.000
 LA9  H04   C04  C02   108.79  3.000
 LA9  H04   C04  C05   108.17  3.000
 LA9  C02   C04  C05   110.10  3.000
 LA9  H04   C04  C13   108.19  3.000
 LA9  C05   C04  C13   110.23  3.000
 LA9  C02   C04  C13   111.27  3.000
 LA9  H05A  C05  H05   106.37  3.000
 LA9  H05A  C05  C06   109.34  3.000
 LA9  H05   C05  C06   108.77  3.000
 LA9  H05A  C05  C04   109.35  3.000
 LA9  H05   C05  C04   109.32  3.000
 LA9  C06   C05  C04   113.45  3.000
 LA9  H06A  C06  H06   106.58  3.000
 LA9  H06A  C06  C07   109.94  3.000
 LA9  H06   C06  C07   109.46  3.000
 LA9  H06A  C06  C05   109.21  3.000
 LA9  H06   C06  C05   109.60  3.000
 LA9  C07   C06  C05   111.91  3.000
 LA9  C12   C07  C08   118.19  3.000
 LA9  C08   C07  C06   120.61  3.000
 LA9  C12   C07  C06   121.16  3.000
 LA9  H08   C08  C09   119.54  3.000
 LA9  H08   C08  C07   119.42  3.000
 LA9  C09   C08  C07   121.04  3.000
 LA9  H09   C09  C10   120.03  3.000
 LA9  H09   C09  C08   119.80  3.000
 LA9  C10   C09  C08   120.16  3.000
 LA9  H10   C10  C11   120.34  3.000
 LA9  H10   C10  C09   120.25  3.000
 LA9  C11   C10  C09   119.41  3.000
 LA9  H11   C11  C12   119.73  3.000
 LA9  H11   C11  C10   120.12  3.000
 LA9  C12   C11  C10   120.15  3.000
 LA9  H12   C12  C11   119.55  3.000
 LA9  H12   C12  C07   119.41  3.000
 LA9  C11   C12  C07   121.04  3.000
 LA9  O03   C02  O01   126.02  3.000
 LA9  O03   C02  C04   116.23  3.000
 LA9  O01   C02  C04   117.73  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
 LA9  CONST_01  C10   C11  C12  C07     0.00   0.0  0
 LA9  CONST_02  C10   C09  C08  C07     0.00   0.0  0
 LA9  CONST_03  C11   C12  C07  C08     0.00   0.0  0
 LA9  CONST_04  C11   C10  C09  C08     0.00   0.0  0
 LA9  CONST_05  C12   C07  C08  C09     0.00   0.0  0
 LA9  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 LA9  CONST_07  C11   C12  C07  C06   180.00   0.0  0
 LA9  CONST_08  C09   C08  C07  C06   180.00   0.0  0
 LA9  CONST_09  H11   C11  C12  C07   180.00   0.0  0
 LA9  CONST_10  H09   C09  C08  C07   180.00   0.0  0
 LA9  CONST_11  H12   C12  C07  C08   180.00   0.0  0
 LA9  CONST_12  H10   C10  C09  C08   180.00   0.0  0
 LA9  CONST_13  H08   C08  C09  C10   180.00   0.0  0
 LA9  CONST_14  C22   N27  C28  O30     0.00   0.0  0
 LA9  CONST_15  C22   N27  C28  C29   180.00   0.0  0
 LA9  CONST_18  HN27  N27  C28  O30   180.00   0.0  0
 LA9  CONST_19  HN19  N19  C20  C22     0.00   0.0  0
 LA9  Var_01    C12   C07  C06  C05   -93.68  30.0  2
 LA9  Var_02    C07   C06  C05  C04   178.00  30.0  1
 LA9  Var_03    C25   C24  C23  C22  -178.95  30.0  2
 LA9  Var_04    C04   C13  P14  C17  -167.31  30.0  1
 LA9  Var_05    H29   C29  C28  O30  -177.76  30.0  3
 LA9  Var_06    H25   C25  C24  C23    63.57  30.0  3
 LA9  Var_07    H26   C26  C24  C23   -55.40  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
 LA9  chir_01  C22  C20  C23  N27  positiv
 LA9  chir_02  C17  P14  N19  C18  negativ
 LA9  chir_04  C04  C02  C05  C13  positiv

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
 LA9  plan-1  C06   0.020
 LA9  plan-1  C07   0.020
 LA9  plan-1  C08   0.020
 LA9  plan-1  C09   0.020
 LA9  plan-1  C10   0.020
 LA9  plan-1  C11   0.020
 LA9  plan-1  C12   0.020
 LA9  plan-1  H08   0.020
 LA9  plan-1  H09   0.020
 LA9  plan-1  H10   0.020
 LA9  plan-1  H11   0.020
 LA9  plan-1  H12   0.020
 LA9  plan-2  C28   0.020
 LA9  plan-2  O30   0.020
 LA9  plan-2  C29   0.020
 LA9  plan-2  N27   0.020
 LA9  plan-2  C22   0.020
 LA9  plan-2  HN27  0.020
 LA9  plan-3  C22   0.020
 LA9  plan-3  C20   0.020
 LA9  plan-3  O21   0.020
 LA9  plan-3  N19   0.020
 LA9  plan-3  C17   0.020
 LA9  plan-3  HN19  0.020
 LA9  plan-4  C04   0.020
 LA9  plan-4  C02   0.020
 LA9  plan-4  O01   0.020
 LA9  plan-4  O03   0.020

