# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:07:03 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)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
 00F  00F  '(2S)-3-[(R)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid'  peptide  36  18  .  2022-03-07  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00F
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
 00F  N13   N  NH2   0  -0.794  -0.2095   2.9494   0.5138
 00F  C15   C  CH1   0  -0.338  -0.8329   1.6385   0.4590
 00F  C16   C  CH2   0  -0.526  -2.2661   1.6401  -0.0962
 00F  C17   C  CR6   0   0.112  -2.9646   0.3111  -0.0152
 00F  C18   C  CR16  0  -0.294  -3.3471  -0.3707  -1.1667
 00F  C19   C  CR16  0  -0.242  -3.9782  -1.6048  -1.0886
 00F  C20   C  CR16  0  -0.271  -4.2311  -2.1814   0.1488
 00F  C21   C  CR16  0  -0.239  -3.8530  -1.5114   1.3058
 00F  C22   C  CR16  0  -0.314  -3.2292  -0.2741   1.2226
 00F  P33   P  P     0   1.260   0.3205   0.6223  -0.5405
 00F  O36   O  OH1   0  -0.749  -0.1886  -0.9150  -0.4877
 00F  C37   C  CH2   0  -0.704   1.8878   0.6372   0.3822
 00F  C39   C  CH1   0  -0.384   2.9153  -0.3808  -0.1103
 00F  C40   C  CH3   0  -0.661   3.4996  -0.0151  -1.4813
 00F  C45   C  C     0   0.568   4.0502  -0.5002   0.8840
 00F  O46   O  O     0  -0.438   4.3259   0.3135   1.7296
 00F  OP3   O  O     0  -0.719   0.3975   1.0731  -1.9620
 00F  HN13  H  HNH2  0   0.353  -0.3299   3.4284  -0.3703
 00F  HN1A  H  HNH2  0   0.366  -0.6657   3.5199   1.2146
 00F  H15   H  HCH1  0   0.278  -0.8411   1.2307   1.4747
 00F  H16   H  HCH2  0   0.268  -2.8237   2.3856   0.4789
 00F  H16A  H  HCH2  0   0.253  -2.2498   1.9927  -1.1305
 00F  H18   H  HCR6  0   0.247  -3.1430   0.0676  -2.1365
 00F  H19   H  HCR6  0   0.254  -4.2677  -2.1183  -1.9966
 00F  H20   H  HCR6  0   0.254  -4.7209  -3.1446   0.2126
 00F  H21   H  HCR6  0   0.255  -4.0478  -1.9508   2.2757
 00F  H22   H  HCR6  0   0.252  -2.9475   0.2414   2.1343
 00F  HO36  H  HOH1  0   0.482  -0.5206  -1.2192   0.3663
 00F  H37   H  HCH2  0   0.286   2.2878   1.6514   0.3422
 00F  H37A  H  HCH2  0   0.284   1.6326   0.4449   1.4286
 00F  H39   H  HCH1  0   0.281   2.4501  -1.3678  -0.1867
 00F  H40   H  HCH3  0   0.255   2.7171  -0.0013  -2.2359
 00F  H40A  H  HCH3  0   0.233   3.9553   0.9756  -1.4538
 00F  H40B  H  HCH3  0   0.246   4.2556  -0.7315  -1.7989
 00F  OXT   O  OH1   0  -0.594   4.7463  -1.6158   0.6974
 00F  HXT   H  HOH1  0   0.480   5.4929  -1.6500   1.3139

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
 00F  N13  HN13  single    0.890  0.020  1.040
 00F  N13  HN1A  single    0.890  0.020  1.040
 00F  C15  N13   single    1.453  0.020  1.453
 00F  C15  C16   single    1.537  0.020  1.537
 00F  C15  H15   single    0.970  0.020  1.090
 00F  C16  C17   single    1.504  0.020  1.504
 00F  C16  H16   single    0.970  0.020  1.090
 00F  C16  H16A  single    0.970  0.020  1.090
 00F  C17  C22   aromatic  1.394  0.020  1.394
 00F  C17  C18   aromatic  1.392  0.020  1.392
 00F  C18  C19   aromatic  1.388  0.020  1.388
 00F  C18  H18   single    0.930  0.020  1.080
 00F  C19  C20   aromatic  1.388  0.020  1.388
 00F  C19  H19   single    0.930  0.020  1.080
 00F  C20  H20   single    0.930  0.020  1.080
 00F  C21  C20   aromatic  1.389  0.020  1.389
 00F  C21  H21   single    0.930  0.020  1.080
 00F  C22  C21   aromatic  1.388  0.020  1.388
 00F  C22  H22   single    0.930  0.020  1.080
 00F  P33  C15   single    1.834  0.020  1.834
 00F  P33  O36   single    1.620  0.020  1.620
 00F  O36  HO36  single    0.850  0.020  0.980
 00F  C37  P33   single    1.819  0.020  1.819
 00F  C37  H37   single    0.970  0.020  1.090
 00F  C37  H37A  single    0.970  0.020  1.090
 00F  C39  C37   single    1.528  0.020  1.528
 00F  C39  C45   single    1.514  0.020  1.514
 00F  C39  H39   single    0.970  0.020  1.090
 00F  C40  C39   single    1.535  0.020  1.535
 00F  C40  H40   single    0.970  0.020  1.090
 00F  C40  H40A  single    0.970  0.020  1.090
 00F  C40  H40B  single    0.970  0.020  1.090
 00F  C45  O46   double    1.206  0.020  1.206
 00F  C45  OXT   single    1.328  0.020  1.328
 00F  OP3  P33   double    1.493  0.020  1.493
 00F  OXT  HXT   single    0.850  0.020  0.980

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
 00F  HN1A  N13  HN13  106.51  3.000
 00F  HN1A  N13  C15   109.96  3.000
 00F  HN13  N13  C15   110.06  3.000
 00F  H15   C15  P33   107.70  3.000
 00F  P33   C15  C16   112.97  3.000
 00F  H15   C15  C16   109.18  3.000
 00F  P33   C15  N13   104.52  3.000
 00F  H15   C15  N13   107.73  3.000
 00F  C16   C15  N13   114.38  3.000
 00F  H16A  C16  H16   106.57  3.000
 00F  H16A  C16  C17   110.07  3.000
 00F  H16   C16  C17   109.70  3.000
 00F  H16A  C16  C15   109.17  3.000
 00F  H16   C16  C15   106.62  3.000
 00F  C17   C16  C15   114.38  3.000
 00F  C22   C17  C18   118.47  3.000
 00F  C18   C17  C16   121.07  3.000
 00F  C22   C17  C16   120.46  3.000
 00F  H18   C18  C19   119.70  3.000
 00F  H18   C18  C17   119.37  3.000
 00F  C19   C18  C17   120.92  3.000
 00F  H19   C19  C20   120.12  3.000
 00F  H19   C19  C18   119.74  3.000
 00F  C20   C19  C18   120.14  3.000
 00F  H20   C20  C21   120.21  3.000
 00F  C21   C20  C19   119.50  3.000
 00F  H20   C20  C19   120.30  3.000
 00F  H21   C21  C22   119.76  3.000
 00F  C22   C21  C20   120.14  3.000
 00F  H21   C21  C20   120.10  3.000
 00F  H22   C22  C21   119.34  3.000
 00F  H22   C22  C17   119.83  3.000
 00F  C21   C22  C17   120.83  3.000
 00F  OP3   P33  C37   115.85  3.000
 00F  OP3   P33  O36   109.49  3.000
 00F  C37   P33  O36   105.19  3.000
 00F  OP3   P33  C15   112.59  3.000
 00F  C37   P33  C15   105.13  3.000
 00F  O36   P33  C15   108.08  3.000
 00F  HO36  O36  P33   115.84  3.000
 00F  H37A  C37  H37   106.50  3.000
 00F  H37A  C37  C39   110.36  3.000
 00F  H37   C37  C39   111.16  3.000
 00F  C39   C37  P33   114.23  3.000
 00F  H37A  C37  P33   106.42  3.000
 00F  H37   C37  P33   107.76  3.000
 00F  H39   C39  C45   107.07  3.000
 00F  H39   C39  C40   108.34  3.000
 00F  C45   C39  C40   108.68  3.000
 00F  C40   C39  C37   112.66  3.000
 00F  H39   C39  C37   109.74  3.000
 00F  C45   C39  C37   110.18  3.000
 00F  H40B  C40  H40A  108.35  3.000
 00F  H40B  C40  H40   107.80  3.000
 00F  H40A  C40  H40   107.86  3.000
 00F  H40B  C40  C39   111.60  3.000
 00F  H40A  C40  C39   110.67  3.000
 00F  H40   C40  C39   110.43  3.000
 00F  OXT   C45  O46   123.07  3.000
 00F  OXT   C45  C39   111.53  3.000
 00F  O46   C45  C39   125.39  3.000
 00F  HXT   OXT  C45   110.13  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
 00F  CONST_01  C20  C21  C22  C17    0.00   0.0  0
 00F  CONST_02  C20  C19  C18  C17    0.00   0.0  0
 00F  CONST_03  C21  C22  C17  C18    0.00   0.0  0
 00F  CONST_04  C21  C20  C19  C18    0.00   0.0  0
 00F  CONST_05  C22  C17  C18  C19    0.00   0.0  0
 00F  CONST_06  C22  C21  C20  C19    0.00   0.0  0
 00F  CONST_07  C21  C22  C17  C16  180.00   0.0  0
 00F  CONST_08  C19  C18  C17  C16  180.00   0.0  0
 00F  CONST_09  H21  C21  C22  C17  180.00   0.0  0
 00F  CONST_10  H19  C19  C18  C17  180.00   0.0  0
 00F  CONST_11  H22  C22  C17  C18  180.00   0.0  0
 00F  CONST_12  H20  C20  C19  C18  180.00   0.0  0
 00F  CONST_13  H18  C18  C19  C20  180.00   0.0  0
 00F  CONST_14  HXT  OXT  C45  C39  180.00   0.0  0
 00F  Var_01    C22  C17  C16  C15   63.24  30.0  2
 00F  Var_02    C39  C37  P33  C15  167.94  30.0  1

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
 00F  chir_01  C15  N13  C16  P33  negativ
 00F  chir_03  C39  C37  C45  C40  positiv
 00F  chir_04  P33  O36  C37  OP3  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
 00F  plan-1  C16  0.020
 00F  plan-1  C17  0.020
 00F  plan-1  C18  0.020
 00F  plan-1  C19  0.020
 00F  plan-1  C20  0.020
 00F  plan-1  C21  0.020
 00F  plan-1  C22  0.020
 00F  plan-1  H18  0.020
 00F  plan-1  H19  0.020
 00F  plan-1  H20  0.020
 00F  plan-1  H21  0.020
 00F  plan-1  H22  0.020
 00F  plan-2  C39  0.020
 00F  plan-2  C45  0.020
 00F  plan-2  O46  0.020
 00F  plan-2  OXT  0.020
 00F  plan-2  HXT  0.020

