# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:46:15 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[P](O)(=O)CCC(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
 00H  00H  '3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]propanoic acid'  peptide  31  17  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00H
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
 00H  N12   N  NH2    0  -0.803  -0.0572   2.8158  -0.3423
 00H  C13   C  CH1    0  -0.322   0.5438   1.4834  -0.4312
 00H  C14   C  CH2    0  -0.508   1.9387   1.5629   0.2029
 00H  C15   C  CR6    0   0.145   2.7873   0.3320   0.0537
 00H  C16   C  CR16   0  -0.323   3.5576   0.1415  -1.0909
 00H  C17   C  CR16   0  -0.245   4.3655  -0.9796  -1.2341
 00H  C18   C  CR16   0  -0.278   4.4204  -1.9297  -0.2229
 00H  C19   C  CR16   0  -0.251   3.6569  -1.7501   0.9245
 00H  C20   C  CR16   0  -0.274   2.8439  -0.6340   1.0552
 00H  P21   P  P      0   1.179  -0.4899   0.1561   0.3685
 00H  O22   O  OP    -1  -0.819  -0.0773  -1.2077  -0.1505
 00H  O23   O  O      0  -0.834  -0.4655   0.4138   1.8689
 00H  C24   C  CH2    0  -0.682  -2.1866   0.5168  -0.2523
 00H  C25   C  CH2    0  -0.578  -3.1705  -0.5508   0.2036
 00H  C26   C  C      0   0.407  -4.6332  -0.3635  -0.2394
 00H  O27   O  O      0  -0.610  -4.9216   0.6444  -0.9135
 00H  HN12  H  HNH2   0   0.350  -0.9017   2.8501  -0.8995
 00H  HN1A  H  HNH2   0   0.334  -0.3550   2.9798   0.6136
 00H  H13   H  HCH1   0   0.223   0.6595   1.2404  -1.4932
 00H  H14   H  HCH2   0   0.232   2.4553   2.4127  -0.2525
 00H  H14A  H  HCH2   0   0.231   1.8221   1.8015   1.2635
 00H  H16   H  HCR6   0   0.239   3.5328   0.8853  -1.8795
 00H  H17   H  HCR6   0   0.245   4.9589  -1.1057  -2.1312
 00H  H18   H  HCR6   0   0.246   5.0559  -2.8002  -0.3253
 00H  H19   H  HCR6   0   0.244   3.6935  -2.4851   1.7189
 00H  H20   H  HCR6   0   0.234   2.2357  -0.5086   1.9427
 00H  H24   H  HCH2   0   0.212  -2.5154   1.4977   0.0981
 00H  H24A  H  HCH2   0   0.212  -2.1717   0.5674  -1.3457
 00H  H25   H  HCH2   0   0.218  -2.8332  -1.5334  -0.1410
 00H  H25A  H  HCH2   0   0.216  -3.1567  -0.6176   1.2972
 00H  OXT   O  OC    -1  -0.637  -5.4276  -1.2586   0.1243

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
 00H  N12  HN12  single    0.890  0.020  1.040
 00H  N12  HN1A  single    0.890  0.020  1.040
 00H  C13  N12   single    1.464  0.020  1.464
 00H  C13  C14   single    1.534  0.020  1.534
 00H  C13  H13   single    0.970  0.020  1.090
 00H  C14  C15   single    1.502  0.020  1.502
 00H  C14  H14   single    0.970  0.020  1.090
 00H  C14  H14A  single    0.970  0.020  1.090
 00H  C15  C16   aromatic  1.393  0.020  1.393
 00H  C15  C20   aromatic  1.393  0.020  1.393
 00H  C16  C17   aromatic  1.389  0.020  1.389
 00H  C16  H16   single    0.930  0.020  1.080
 00H  C17  C18   aromatic  1.389  0.020  1.389
 00H  C17  H17   single    0.930  0.020  1.080
 00H  C18  H18   single    0.930  0.020  1.080
 00H  C19  C18   aromatic  1.390  0.020  1.390
 00H  C19  H19   single    0.930  0.020  1.080
 00H  C20  C19   aromatic  1.387  0.020  1.387
 00H  C20  H20   single    0.930  0.020  1.080
 00H  P21  C13   single    1.863  0.020  1.863
 00H  P21  O22   deloc     1.516  0.020  1.516
 00H  O23  P21   deloc     1.523  0.020  1.523
 00H  C24  P21   single    1.842  0.020  1.842
 00H  C24  H24   single    0.970  0.020  1.090
 00H  C24  H24A  single    0.970  0.020  1.090
 00H  C25  C24   single    1.522  0.020  1.522
 00H  C25  C26   single    1.540  0.020  1.540
 00H  C25  H25   single    0.970  0.020  1.090
 00H  C25  H25A  single    0.970  0.020  1.090
 00H  C26  O27   deloc     1.246  0.020  1.246
 00H  C26  OXT   deloc     1.251  0.020  1.251

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
 00H  HN1A  N12  HN12  105.56  3.000
 00H  HN1A  N12  C13   108.95  3.000
 00H  HN12  N12  C13   109.86  3.000
 00H  H13   C13  P21   108.47  3.000
 00H  P21   C13  C14   111.35  3.000
 00H  H13   C13  C14   108.43  3.000
 00H  P21   C13  N12   113.23  3.000
 00H  H13   C13  N12   107.69  3.000
 00H  C14   C13  N12   107.51  3.000
 00H  H14A  C14  H14   106.54  3.000
 00H  H14A  C14  C15   109.60  3.000
 00H  H14   C14  C15   109.17  3.000
 00H  H14A  C14  C13   108.37  3.000
 00H  H14   C14  C13   107.31  3.000
 00H  C15   C14  C13   115.46  3.000
 00H  C20   C15  C16   118.27  3.000
 00H  C20   C15  C14   121.32  3.000
 00H  C16   C15  C14   120.40  3.000
 00H  H16   C16  C17   119.46  3.000
 00H  H16   C16  C15   119.42  3.000
 00H  C17   C16  C15   121.12  3.000
 00H  H17   C17  C18   120.13  3.000
 00H  H17   C17  C16   119.86  3.000
 00H  C18   C17  C16   120.01  3.000
 00H  H18   C18  C19   120.30  3.000
 00H  C19   C18  C17   119.41  3.000
 00H  H18   C18  C17   120.29  3.000
 00H  H19   C19  C20   119.78  3.000
 00H  C20   C19  C18   120.25  3.000
 00H  H19   C19  C18   119.96  3.000
 00H  H20   C20  C19   119.97  3.000
 00H  H20   C20  C15   119.08  3.000
 00H  C19   C20  C15   120.94  3.000
 00H  C24   P21  O23   108.28  3.000
 00H  C24   P21  O22   108.14  3.000
 00H  O23   P21  O22   119.02  3.000
 00H  C24   P21  C13   103.12  3.000
 00H  O23   P21  C13   107.07  3.000
 00H  O22   P21  C13   110.05  3.000
 00H  H24A  C24  H24   106.44  3.000
 00H  H24A  C24  C25   109.91  3.000
 00H  H24   C24  C25   109.83  3.000
 00H  C25   C24  P21   110.92  3.000
 00H  H24A  C24  P21   109.46  3.000
 00H  H24   C24  P21   110.18  3.000
 00H  H25A  C25  H25   104.81  3.000
 00H  H25A  C25  C26   107.85  3.000
 00H  H25   C25  C26   108.14  3.000
 00H  H25A  C25  C24   109.50  3.000
 00H  H25   C25  C24   109.65  3.000
 00H  C26   C25  C24   116.27  3.000
 00H  OXT   C26  O27   126.09  3.000
 00H  OXT   C26  C25   115.63  3.000
 00H  O27   C26  C25   118.28  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
 00H  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 00H  CONST_02  C18  C19  C20  C15    0.00   0.0  0
 00H  CONST_03  C19  C20  C15  C16    0.00   0.0  0
 00H  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 00H  CONST_05  C20  C15  C16  C17    0.00   0.0  0
 00H  CONST_06  C20  C19  C18  C17    0.00   0.0  0
 00H  CONST_07  C17  C16  C15  C14  180.00   0.0  0
 00H  CONST_08  C19  C20  C15  C14  180.00   0.0  0
 00H  CONST_09  H17  C17  C16  C15  180.00   0.0  0
 00H  CONST_10  H19  C19  C20  C15  180.00   0.0  0
 00H  CONST_11  H20  C20  C15  C16  180.00   0.0  0
 00H  CONST_12  H18  C18  C17  C16  180.00   0.0  0
 00H  CONST_13  H16  C16  C17  C18  180.00   0.0  0
 00H  Var_01    C16  C15  C14  C13   85.47  30.0  2
 00H  Var_02    C25  C24  P21  C13  175.05  30.0  2
 00H  Var_03    C26  C25  C24  P21  179.55  30.0  1
 00H  Var_04    O27  C26  C25  C24   -1.16  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
 00H  chir_01  C13  N12  C14  P21  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
 00H  plan-1  C14  0.020
 00H  plan-1  C15  0.020
 00H  plan-1  C16  0.020
 00H  plan-1  C17  0.020
 00H  plan-1  C18  0.020
 00H  plan-1  C19  0.020
 00H  plan-1  C20  0.020
 00H  plan-1  H16  0.020
 00H  plan-1  H17  0.020
 00H  plan-1  H18  0.020
 00H  plan-1  H19  0.020
 00H  plan-1  H20  0.020
 00H  plan-2  C25  0.020
 00H  plan-2  C26  0.020
 00H  plan-2  O27  0.020
 00H  plan-2  OXT  0.020

