# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:00:02 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: (2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)OCc1ccccc1)[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
 864  864  '(2S)-2-[3-(aminomethyl)phenyl]-3-[(R)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-methylpropyl](hydroxy)phosphoryl]propanoic acid'  ligand  58  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_864
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
 864  C1    C  CH1    0  -0.387  37.3987  11.8103  60.0893
 864  C2    C  C      0   0.455  37.9158  11.9807  61.5370
 864  C3    C  CR6    0   0.175  38.6096  11.6083  59.2070
 864  C4    C  CR16   0  -0.316  39.5358  12.6332  59.0040
 864  C5    C  CR16   0  -0.224  40.6438  12.4263  58.1986
 864  C6    C  CR16   0  -0.334  40.8464  11.1968  57.5819
 864  C7    C  CR6    0   0.114  39.9359  10.1628  57.7647
 864  C8    C  CR16   0  -0.381  38.8297  10.3844  58.5838
 864  C9    C  CH2    0  -0.342  40.1265   8.8410  57.0640
 864  N10   N  NH2    0  -0.790  39.8102   7.7147  57.9270
 864  O13   O  OC    -1  -0.606  38.1313  13.1572  61.9273
 864  O14   O  O      0  -0.579  38.1362  10.9454  62.1825
 864  C15   C  CH2    0  -0.747  36.5353  12.9684  59.5926
 864  P24   P  P      0   1.202  34.7894  13.0092  60.2363
 864  C25   C  CH1    0  -0.358  34.6443  14.4686  61.4005
 864  C26   C  CH1    0  -0.207  34.5349  15.8569  60.7482
 864  C27   C  CH3    0  -0.670  35.7872  16.2981  59.9983
 864  C28   C  CH3    0  -0.654  34.1361  16.9152  61.7737
 864  N29   N  NH1    0  -0.687  35.6473  14.4026  62.4428
 864  C30   C  C      0   0.731  35.3369  14.3645  63.7466
 864  O31   O  O      0  -0.526  34.2301  14.4659  64.2422
 864  O32   O  O2     0  -0.491  36.4517  14.2040  64.4852
 864  C33   C  CH2    0  -0.174  36.3105  14.0181  65.8785
 864  O34   O  O      0  -0.807  33.8707  13.3061  59.0662
 864  O35   O  OP    -1  -0.802  34.5511  11.7684  61.0749
 864  C36   C  CR6    0   0.021  37.6428  13.6097  66.4486
 864  C37   C  CR16   0  -0.288  37.8290  13.6971  67.8270
 864  C38   C  CR16   0  -0.242  39.0209  13.2948  68.4105
 864  C39   C  CR16   0  -0.266  40.0518  12.8031  67.6193
 864  C40   C  CR16   0  -0.240  39.8745  12.7178  66.2461
 864  C41   C  CR16   0  -0.316  38.6778  13.1153  65.6601
 864  H1    H  HCH1   0   0.223  36.8115  10.8908  60.0530
 864  H4    H  HCR6   0   0.237  39.3940  13.5924  59.4861
 864  H5    H  HCR6   0   0.242  41.3614  13.2245  58.0530
 864  H6    H  HCR6   0   0.237  41.7185  11.0422  56.9568
 864  H8    H  HCR6   0   0.230  38.1199   9.5799  58.7394
 864  H91   H  HCH2   0   0.234  39.4490   8.7996  56.2055
 864  H92   H  HCH2   0   0.211  41.1415   8.8098  56.6451
 864  H101  H  HNH2   0   0.350  39.8611   6.8575  57.3918
 864  H102  H  HNH2   0   0.341  40.5127   7.6352  58.6516
 864  H151  H  HCH2   0   0.252  37.0396  13.9146  59.7906
 864  H152  H  HCH2   0   0.235  36.4349  12.9051  58.5051
 864  H25   H  HCH1   0   0.240  33.6737  14.2758  61.8697
 864  H26   H  HCH1   0   0.213  33.7219  15.7758  60.0216
 864  H271  H  HCH3   0   0.225  35.6798  17.3264  59.6479
 864  H272  H  HCH3   0   0.211  36.6729  16.2648  60.6376
 864  H273  H  HCH3   0   0.228  35.9800  15.6791  59.1229
 864  H281  H  HCH3   0   0.212  34.9197  17.0657  62.5193
 864  H282  H  HCH3   0   0.221  33.9621  17.8766  61.2867
 864  H283  H  HCH3   0   0.218  33.2215  16.6403  62.3009
 864  HN29  H  HNH1   0   0.427  36.5961  14.1058  62.1896
 864  H331  H  HCH2   0   0.238  35.9642  14.9363  66.3628
 864  H332  H  HCH2   0   0.244  35.5675  13.2436  66.0928
 864  H37   H  HCR6   0   0.249  37.0335  14.0872  68.4522
 864  H38   H  HCR6   0   0.252  39.1469  13.3712  69.4830
 864  H39   H  HCR6   0   0.251  40.9852  12.4919  68.0704
 864  H40   H  HCR6   0   0.251  40.6726  12.3386  65.6203
 864  H41   H  HCR6   0   0.260  38.5664  13.0436  64.5859

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
 864  C1   C3    single    1.512  0.020  1.512
 864  C1   C15   single    1.528  0.020  1.528
 864  C1   C2    single    1.547  0.020  1.547
 864  C1   H1    single    0.970  0.020  1.090
 864  C2   O14   deloc     1.240  0.020  1.240
 864  C2   O13   deloc     1.258  0.020  1.258
 864  C3   C8    aromatic  1.391  0.020  1.391
 864  C3   C4    aromatic  1.396  0.020  1.396
 864  C4   C5    aromatic  1.385  0.020  1.385
 864  C4   H4    single    0.930  0.020  1.080
 864  C5   C6    aromatic  1.390  0.020  1.390
 864  C5   H5    single    0.930  0.020  1.080
 864  C6   C7    aromatic  1.390  0.020  1.390
 864  C6   H6    single    0.930  0.020  1.080
 864  C7   C9    single    1.508  0.020  1.508
 864  C7   C8    aromatic  1.394  0.020  1.394
 864  C8   H8    single    0.930  0.020  1.080
 864  C9   N10   single    1.454  0.020  1.454
 864  C9   H91   single    0.970  0.020  1.090
 864  C9   H92   single    0.970  0.020  1.090
 864  N10  H101  single    0.890  0.020  1.040
 864  N10  H102  single    0.890  0.020  1.040
 864  C15  P24   single    1.861  0.020  1.861
 864  C15  H151  single    0.970  0.020  1.090
 864  C15  H152  single    0.970  0.020  1.090
 864  P24  O34   deloc     1.517  0.020  1.517
 864  P24  C25   single    1.872  0.020  1.872
 864  P24  O35   deloc     1.517  0.020  1.517
 864  C25  C26   single    1.538  0.020  1.538
 864  C25  N29   single    1.448  0.020  1.448
 864  C25  H25   single    0.970  0.020  1.090
 864  C26  C27   single    1.525  0.020  1.525
 864  C26  C28   single    1.527  0.020  1.527
 864  C26  H26   single    0.970  0.020  1.090
 864  C27  H271  single    0.970  0.020  1.090
 864  C27  H272  single    0.970  0.020  1.090
 864  C27  H273  single    0.970  0.020  1.090
 864  C28  H281  single    0.970  0.020  1.090
 864  C28  H282  single    0.970  0.020  1.090
 864  C28  H283  single    0.970  0.020  1.090
 864  N29  C30   single    1.341  0.020  1.341
 864  N29  HN29  single    0.860  0.020  1.020
 864  C30  O31   double    1.217  0.020  1.217
 864  C30  O32   single    1.347  0.020  1.347
 864  O32  C33   single    1.413  0.020  1.413
 864  C33  C36   single    1.506  0.020  1.506
 864  C33  H331  single    0.970  0.020  1.090
 864  C33  H332  single    0.970  0.020  1.090
 864  C36  C41   aromatic  1.392  0.020  1.392
 864  C36  C37   aromatic  1.394  0.020  1.394
 864  C37  C38   aromatic  1.387  0.020  1.387
 864  C37  H37   single    0.930  0.020  1.080
 864  C38  C39   aromatic  1.389  0.020  1.389
 864  C38  H38   single    0.930  0.020  1.080
 864  C39  C40   aromatic  1.387  0.020  1.387
 864  C39  H39   single    0.930  0.020  1.080
 864  C40  C41   aromatic  1.390  0.020  1.390
 864  C40  H40   single    0.930  0.020  1.080
 864  C41  H41   single    0.930  0.020  1.080

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
 864  H1    C1   C15   108.89  3.000
 864  H1    C1   C3    107.40  3.000
 864  C15   C1   C3    111.36  3.000
 864  H1    C1   C2    107.69  3.000
 864  C15   C1   C2    114.19  3.000
 864  C3    C1   C2    107.05  3.000
 864  O14   C2   O13   126.08  3.000
 864  O13   C2   C1    116.79  3.000
 864  O14   C2   C1    117.05  3.000
 864  C8    C3   C4    118.41  3.000
 864  C4    C3   C1    121.20  3.000
 864  C8    C3   C1    120.38  3.000
 864  H4    C4   C5    119.73  3.000
 864  H4    C4   C3    119.91  3.000
 864  C5    C4   C3    120.36  3.000
 864  H5    C5   C6    119.71  3.000
 864  H5    C5   C4    119.86  3.000
 864  C6    C5   C4    120.43  3.000
 864  H6    C6   C7    119.79  3.000
 864  H6    C6   C5    119.94  3.000
 864  C7    C6   C5    120.28  3.000
 864  C9    C7   C8    120.84  3.000
 864  C8    C7   C6    118.61  3.000
 864  C9    C7   C6    120.54  3.000
 864  H8    C8   C7    119.07  3.000
 864  H8    C8   C3    119.02  3.000
 864  C7    C8   C3    121.91  3.000
 864  H92   C9   H91   105.77  3.000
 864  H92   C9   N10   113.92  3.000
 864  H91   C9   N10   107.56  3.000
 864  H92   C9   C7    108.60  3.000
 864  H91   C9   C7    108.62  3.000
 864  N10   C9   C7    112.06  3.000
 864  H102  N10  H101  106.09  3.000
 864  H102  N10  C9    109.56  3.000
 864  H101  N10  C9    109.35  3.000
 864  H152  C15  H151  105.85  3.000
 864  H152  C15  P24   105.01  3.000
 864  H151  C15  P24   110.61  3.000
 864  H152  C15  C1    109.34  3.000
 864  H151  C15  C1    109.72  3.000
 864  P24   C15  C1    115.75  3.000
 864  O35   P24  O34   119.44  3.000
 864  O35   P24  C25   106.36  3.000
 864  O34   P24  C25   106.27  3.000
 864  O35   P24  C15   108.71  3.000
 864  C25   P24  C15   107.75  3.000
 864  O34   P24  C15   107.80  3.000
 864  H25   C25  N29   107.31  3.000
 864  H25   C25  C26   106.12  3.000
 864  N29   C25  C26   113.31  3.000
 864  H25   C25  P24   101.41  3.000
 864  N29   C25  P24   111.00  3.000
 864  C26   C25  P24   116.45  3.000
 864  H26   C26  C28   107.67  3.000
 864  H26   C26  C27   107.78  3.000
 864  C28   C26  C27   110.14  3.000
 864  H26   C26  C25   105.54  3.000
 864  C28   C26  C25   111.06  3.000
 864  C27   C26  C25   114.29  3.000
 864  H273  C27  H272  108.02  3.000
 864  H273  C27  H271  107.14  3.000
 864  H272  C27  H271  107.23  3.000
 864  H273  C27  C26   112.10  3.000
 864  H272  C27  C26   111.66  3.000
 864  H271  C27  C26   110.46  3.000
 864  H283  C28  H282  107.69  3.000
 864  H283  C28  H281  107.84  3.000
 864  H282  C28  H281  107.31  3.000
 864  H283  C28  C26   111.65  3.000
 864  H282  C28  C26   110.63  3.000
 864  H281  C28  C26   111.52  3.000
 864  HN29  N29  C30   116.48  3.000
 864  HN29  N29  C25   118.44  3.000
 864  C30   N29  C25   122.74  3.000
 864  O32   C30  O31   122.64  3.000
 864  O32   C30  N29   110.19  3.000
 864  O31   C30  N29   127.17  3.000
 864  C33   O32  C30   118.29  3.000
 864  H332  C33  H331  106.99  3.000
 864  H332  C33  C36   109.56  3.000
 864  H331  C33  C36   109.88  3.000
 864  H332  C33  O32   110.73  3.000
 864  H331  C33  O32   110.96  3.000
 864  C36   C33  O32   108.71  3.000
 864  C41   C36  C37   118.90  3.000
 864  C37   C36  C33   118.41  3.000
 864  C41   C36  C33   122.67  3.000
 864  H37   C37  C38   119.49  3.000
 864  H37   C37  C36   119.66  3.000
 864  C38   C37  C36   120.85  3.000
 864  H38   C38  C39   120.19  3.000
 864  H38   C38  C37   119.76  3.000
 864  C39   C38  C37   120.05  3.000
 864  H39   C39  C40   120.34  3.000
 864  H39   C39  C38   120.28  3.000
 864  C40   C39  C38   119.38  3.000
 864  H40   C40  C41   119.40  3.000
 864  H40   C40  C39   119.97  3.000
 864  C41   C40  C39   120.63  3.000
 864  H41   C41  C40   119.20  3.000
 864  H41   C41  C36   120.61  3.000
 864  C40   C41  C36   120.19  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
 864  CONST_01  C6    C7   C8   C3      0.00   0.0  0
 864  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 864  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 864  CONST_04  C7    C6   C5   C4      0.00   0.0  0
 864  CONST_05  C8    C3   C4   C5      0.00   0.0  0
 864  CONST_06  C8    C7   C6   C5      0.00   0.0  0
 864  CONST_07  C39   C40  C41  C36     0.00   0.0  0
 864  CONST_08  C39   C38  C37  C36     0.00   0.0  0
 864  CONST_09  C40   C41  C36  C37     0.00   0.0  0
 864  CONST_10  C40   C39  C38  C37     0.00   0.0  0
 864  CONST_11  C41   C36  C37  C38     0.00   0.0  0
 864  CONST_12  C41   C40  C39  C38     0.00   0.0  0
 864  CONST_13  C7    C8   C3   C1    180.00   0.0  0
 864  CONST_14  C5    C4   C3   C1    180.00   0.0  0
 864  CONST_15  C9    C7   C8   C3    180.00   0.0  0
 864  CONST_16  C9    C7   C6   C5    180.00   0.0  0
 864  CONST_17  C40   C41  C36  C33   180.00   0.0  0
 864  CONST_18  C38   C37  C36  C33   180.00   0.0  0
 864  CONST_19  H5    C5   C4   C3    180.00   0.0  0
 864  CONST_20  H8    C8   C3   C4    180.00   0.0  0
 864  CONST_21  H6    C6   C5   C4    180.00   0.0  0
 864  CONST_22  H4    C4   C5   C6    180.00   0.0  0
 864  CONST_23  H40   C40  C41  C36   180.00   0.0  0
 864  CONST_24  H38   C38  C37  C36   180.00   0.0  0
 864  CONST_25  H41   C41  C36  C37   180.00   0.0  0
 864  CONST_26  H39   C39  C38  C37   180.00   0.0  0
 864  CONST_27  H37   C37  C38  C39   180.00   0.0  0
 864  Var_01    N10   C9   C7   C6    139.41  30.0  2
 864  Var_02    C41   C36  C33  O32   -17.73  30.0  2
 864  Var_03    C36   C33  O32  C30   169.61  30.0  3
 864  Var_04    H101  N10  C9   C7    174.33  30.0  3
 864  Var_05    O34   P24  C15  C1   -135.22  30.0  3
 864  Var_06    O31   C30  N29  C25    -5.20  30.0  2
 864  Var_07    H271  C27  C26  C25  -174.29  30.0  3
 864  Var_08    H281  C28  C26  C25    66.37  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
 864  chir_01  C1   C3   C15  C2   positiv
 864  chir_03  C25  P24  C26  N29  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
 864  plan-1  C1   0.020
 864  plan-1  C3   0.020
 864  plan-1  C4   0.020
 864  plan-1  C5   0.020
 864  plan-1  C6   0.020
 864  plan-1  C7   0.020
 864  plan-1  C8   0.020
 864  plan-1  C9   0.020
 864  plan-1  H4   0.020
 864  plan-1  H5   0.020
 864  plan-1  H6   0.020
 864  plan-1  H8   0.020
 864  plan-2  C33  0.020
 864  plan-2  C36  0.020
 864  plan-2  C37  0.020
 864  plan-2  C38  0.020
 864  plan-2  C39  0.020
 864  plan-2  C40  0.020
 864  plan-2  C41  0.020
 864  plan-2  H37  0.020
 864  plan-2  H38  0.020
 864  plan-2  H39  0.020
 864  plan-2  H40  0.020
 864  plan-2  H41  0.020
 864  plan-3  C1   0.020
 864  plan-3  C2   0.020
 864  plan-3  O13  0.020
 864  plan-3  O14  0.020
 864  plan-4  N29  0.020
 864  plan-4  C30  0.020
 864  plan-4  O31  0.020
 864  plan-4  O32  0.020

