# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:07:53 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)[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
 WN6  WN6  '(2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid'  ligand  37  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WN6
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
 WN6  N2   N  NH2    0  -0.801  -3.7941   2.5132   0.5738
 WN6  C12  C  CH1    0  -0.334  -4.0744   1.0971   0.8246
 WN6  C13  C  CH3    0  -0.661  -5.5512   0.8209   0.5696
 WN6  P1   P  P      0   1.171  -3.0402  -0.0626  -0.1971
 WN6  O4   O  OP    -1  -0.833  -3.1422   0.4024  -1.6421
 WN6  C14  C  CH2    0  -0.698  -1.3368   0.2756   0.4111
 WN6  C15  C  CH1    0  -0.317  -0.2410  -0.3776  -0.4322
 WN6  C16  C  CH2    0  -0.392   1.1320   0.1117   0.0331
 WN6  C17  C  CH2    0  -0.513   2.3031  -0.4585  -0.7708
 WN6  C18  C  CR6    0   0.142   3.6185   0.0903  -0.2954
 WN6  C19  C  CR16   0  -0.315   4.3245  -0.5384   0.7288
 WN6  C20  C  CR16   0  -0.240   5.5160  -0.0087   1.2068
 WN6  C21  C  CR16   0  -0.277   6.0241   1.1657   0.6660
 WN6  C22  C  CR16   0  -0.240   5.3307   1.8030  -0.3551
 WN6  C23  C  CR16   0  -0.315   4.1395   1.2683  -0.8284
 WN6  C24  C  C      0   0.419  -0.3051  -1.9156  -0.3654
 WN6  O5   O  OC    -1  -0.628  -0.4651  -2.5361  -1.4361
 WN6  O6   O  O      0  -0.627  -0.1477  -2.4284   0.7629
 WN6  O7   O  O      0  -0.823  -3.4379  -1.4871   0.1442
 WN6  H13  H  HNH2   0   0.341  -2.8517   2.7327   0.8736
 WN6  H14  H  HCH1   0   0.217  -3.8633   0.9019   1.8824
 WN6  H15  H  HCH3   0   0.211  -5.8014   0.9924  -0.4801
 WN6  H16  H  HCH3   0   0.222  -5.8068  -0.2111   0.8057
 WN6  H17  H  HCH3   0   0.220  -6.1801   1.4767   1.1743
 WN6  H19  H  HCH2   0   0.211  -1.1833   1.3610   0.4151
 WN6  H20  H  HCH2   0   0.218  -1.2477  -0.0540   1.4504
 WN6  H21  H  HCH1   0   0.191  -0.3810  -0.0657  -1.4721
 WN6  H22  H  HCH2   0   0.211   1.1631   1.2051  -0.0280
 WN6  H23  H  HCH2   0   0.208   1.2650  -0.1409   1.0889
 WN6  H24  H  HCH2   0   0.239   2.3119  -1.5478  -0.6853
 WN6  H25  H  HCH2   0   0.229   2.1632  -0.2263  -1.8303
 WN6  H26  H  HCR6   0   0.242   3.9380  -1.4568   1.1568
 WN6  H27  H  HCR6   0   0.250   6.0507  -0.5159   2.0000
 WN6  H28  H  HCR6   0   0.251   6.9541   1.5789   1.0351
 WN6  H29  H  HCR6   0   0.250   5.7184   2.7176  -0.7860
 WN6  H30  H  HCR6   0   0.243   3.6044   1.7730  -1.6251
 WN6  H2   H  HNH2   0   0.328  -3.7962   2.6615  -0.4300

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
 WN6  O6   C24  deloc     1.249  0.020  1.249
 WN6  O5   C24  deloc     1.248  0.020  1.248
 WN6  C24  C15  single    1.541  0.020  1.541
 WN6  C22  C23  aromatic  1.389  0.020  1.389
 WN6  C22  C21  aromatic  1.389  0.020  1.389
 WN6  C23  C18  aromatic  1.394  0.020  1.394
 WN6  C21  C20  aromatic  1.389  0.020  1.389
 WN6  C16  C15  single    1.530  0.020  1.530
 WN6  C16  C17  single    1.531  0.020  1.531
 WN6  C15  C14  single    1.529  0.020  1.529
 WN6  C18  C17  single    1.503  0.020  1.503
 WN6  C18  C19  aromatic  1.394  0.020  1.394
 WN6  O7   P1   deloc     1.518  0.020  1.518
 WN6  C20  C19  aromatic  1.389  0.020  1.389
 WN6  C14  P1   single    1.840  0.020  1.840
 WN6  P1   O4   deloc     1.521  0.020  1.521
 WN6  P1   C12  single    1.860  0.020  1.860
 WN6  N2   C12  single    1.465  0.020  1.465
 WN6  C12  C13  single    1.524  0.020  1.524
 WN6  N2   H13  single    0.890  0.020  1.040
 WN6  C12  H14  single    0.970  0.020  1.090
 WN6  C13  H15  single    0.970  0.020  1.090
 WN6  C13  H16  single    0.970  0.020  1.090
 WN6  C13  H17  single    0.970  0.020  1.090
 WN6  C14  H19  single    0.970  0.020  1.090
 WN6  C14  H20  single    0.970  0.020  1.090
 WN6  C15  H21  single    0.970  0.020  1.090
 WN6  C16  H22  single    0.970  0.020  1.090
 WN6  C16  H23  single    0.970  0.020  1.090
 WN6  C17  H24  single    0.970  0.020  1.090
 WN6  C17  H25  single    0.970  0.020  1.090
 WN6  C19  H26  single    0.930  0.020  1.080
 WN6  C20  H27  single    0.930  0.020  1.080
 WN6  C21  H28  single    0.930  0.020  1.080
 WN6  C22  H29  single    0.930  0.020  1.080
 WN6  C23  H30  single    0.930  0.020  1.080
 WN6  N2   H2   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
 WN6  H2   N2   H13  105.25  3.000
 WN6  H2   N2   C12  108.07  3.000
 WN6  H13  N2   C12  109.68  3.000
 WN6  H14  C12  P1   108.19  3.000
 WN6  H14  C12  C13  108.41  3.000
 WN6  P1   C12  C13  109.51  3.000
 WN6  H14  C12  N2   107.48  3.000
 WN6  C13  C12  N2   109.38  3.000
 WN6  P1   C12  N2   113.72  3.000
 WN6  H17  C13  H16  108.30  3.000
 WN6  H17  C13  H15  107.83  3.000
 WN6  H16  C13  H15  107.65  3.000
 WN6  H17  C13  C12  110.91  3.000
 WN6  H16  C13  C12  111.28  3.000
 WN6  H15  C13  C12  110.74  3.000
 WN6  O7   P1   C14  109.92  3.000
 WN6  C14  P1   O4   108.65  3.000
 WN6  O7   P1   O4   118.87  3.000
 WN6  O4   P1   C12  107.09  3.000
 WN6  C14  P1   C12  102.63  3.000
 WN6  O7   P1   C12  108.42  3.000
 WN6  H20  C14  H19  106.47  3.000
 WN6  H20  C14  C15  109.68  3.000
 WN6  H19  C14  C15  108.94  3.000
 WN6  H20  C14  P1   109.51  3.000
 WN6  H19  C14  P1   108.23  3.000
 WN6  C15  C14  P1   113.74  3.000
 WN6  H21  C15  C24  108.68  3.000
 WN6  H21  C15  C16  108.22  3.000
 WN6  C24  C15  C16  110.08  3.000
 WN6  H21  C15  C14  108.09  3.000
 WN6  C16  C15  C14  109.80  3.000
 WN6  C24  C15  C14  111.88  3.000
 WN6  H23  C16  H22  106.31  3.000
 WN6  H23  C16  C17  109.14  3.000
 WN6  H22  C16  C17  108.71  3.000
 WN6  H23  C16  C15  109.20  3.000
 WN6  H22  C16  C15  109.13  3.000
 WN6  C17  C16  C15  114.06  3.000
 WN6  H25  C17  H24  106.77  3.000
 WN6  H25  C17  C18  109.93  3.000
 WN6  H24  C17  C18  109.41  3.000
 WN6  H25  C17  C16  109.38  3.000
 WN6  H24  C17  C16  109.66  3.000
 WN6  C18  C17  C16  111.57  3.000
 WN6  C23  C18  C19  118.22  3.000
 WN6  C19  C18  C17  120.74  3.000
 WN6  C23  C18  C17  120.99  3.000
 WN6  H26  C19  C20  119.54  3.000
 WN6  H26  C19  C18  119.44  3.000
 WN6  C20  C19  C18  121.02  3.000
 WN6  H27  C20  C21  120.04  3.000
 WN6  H27  C20  C19  119.81  3.000
 WN6  C21  C20  C19  120.15  3.000
 WN6  H28  C21  C22  120.29  3.000
 WN6  H28  C21  C20  120.28  3.000
 WN6  C22  C21  C20  119.43  3.000
 WN6  H29  C22  C23  119.78  3.000
 WN6  H29  C22  C21  120.08  3.000
 WN6  C23  C22  C21  120.13  3.000
 WN6  H30  C23  C22  119.63  3.000
 WN6  H30  C23  C18  119.33  3.000
 WN6  C22  C23  C18  121.04  3.000
 WN6  O6   C24  O5   125.94  3.000
 WN6  O5   C24  C15  117.68  3.000
 WN6  O6   C24  C15  116.34  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
 WN6  CONST_01  C21  C22  C23  C18     0.00   0.0  0
 WN6  CONST_02  C21  C20  C19  C18     0.00   0.0  0
 WN6  CONST_03  C22  C23  C18  C19     0.00   0.0  0
 WN6  CONST_04  C22  C21  C20  C19     0.00   0.0  0
 WN6  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 WN6  CONST_06  C23  C18  C19  C20     0.00   0.0  0
 WN6  CONST_07  C22  C23  C18  C17   180.00   0.0  0
 WN6  CONST_08  C20  C19  C18  C17   180.00   0.0  0
 WN6  CONST_09  H29  C22  C23  C18   180.00   0.0  0
 WN6  CONST_10  H27  C20  C19  C18   180.00   0.0  0
 WN6  CONST_11  H30  C23  C18  C19   180.00   0.0  0
 WN6  CONST_12  H28  C21  C20  C19   180.00   0.0  0
 WN6  CONST_13  H26  C19  C20  C21   180.00   0.0  0
 WN6  Var_01    C23  C18  C17  C16   -88.75  30.0  2
 WN6  Var_02    C18  C17  C16  C15   178.24  30.0  3
 WN6  Var_03    C15  C14  P1   C12  -170.06  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
 WN6  chir_01  C12  P1   N2   C13  negativ
 WN6  chir_03  C15  C24  C16  C14  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
 WN6  plan-1  C17  0.020
 WN6  plan-1  C18  0.020
 WN6  plan-1  C19  0.020
 WN6  plan-1  C20  0.020
 WN6  plan-1  C21  0.020
 WN6  plan-1  C22  0.020
 WN6  plan-1  C23  0.020
 WN6  plan-1  H26  0.020
 WN6  plan-1  H27  0.020
 WN6  plan-1  H28  0.020
 WN6  plan-1  H29  0.020
 WN6  plan-1  H30  0.020
 WN6  plan-2  C15  0.020
 WN6  plan-2  C24  0.020
 WN6  plan-2  O5   0.020
 WN6  plan-2  O6   0.020

