# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 22:26:57 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](c1ccc(O)cc1)C(F)(F)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
 247  247  '(3R)-3-amino-2,2-difluoro-3-(4-hydroxyphenyl)propanoic acid'  ligand  23  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_247
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
 247  CAB   C  CR16   0  -0.307   1.5042  -1.0687   0.6458
 247  CAD   C  CR16   0  -0.324   2.8534  -0.8577   0.8788
 247  CAE   C  CR6    0   0.339   3.5679   0.0310   0.0788
 247  OAK   O  OH1    0  -0.634   4.8798   0.2039   0.3413
 247  CAF   C  CR16   0  -0.373   2.9127   0.6926  -0.9557
 247  CAC   C  CR16   0  -0.289   1.5612   0.4684  -1.1722
 247  CAA   C  CR6    0   0.129   0.8312  -0.4134  -0.3821
 247  CAG   C  CH1    0  -0.304  -0.6476  -0.6180  -0.6381
 247  NAJ   N  NH2    0  -0.793  -1.1693  -1.9514  -0.4156
 247  CAH   C  CT     0   0.665  -1.4949   0.3512   0.1797
 247  CAI   C  C      0   0.320  -3.0077   0.2664  -0.1407
 247  OAM   O  O      0  -0.602  -3.2843   0.5554  -1.3160
 247  OAL   O  OC    -1  -0.584  -3.7635  -0.0633   0.7818
 247  F1    F  F      0  -0.351  -1.2626   0.1388   1.5103
 247  F2    F  F      0  -0.359  -1.0665   1.6323  -0.0582
 247  HAB   H  HCR6   0   0.240   0.9822  -1.7763   1.2782
 247  HAD   H  HCR6   0   0.260   3.3576  -1.3789   1.6833
 247  HOAK  H  HOH1   0   0.473   5.2589   0.8534  -0.2611
 247  HAF   H  HCR6   0   0.268   3.4553   1.3798  -1.5960
 247  HAC   H  HCR6   0   0.250   1.0731   0.9861  -1.9895
 247  HAG   H  HCH1   0   0.267  -0.8441  -0.3667  -1.6838
 247  HAJ1  H  HNH2   0   0.358  -0.6855  -2.6115  -1.0100
 247  HAJ2  H  HNH2   0   0.353  -1.0162  -2.2570   0.5374

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
 247  CAF  CAC   aromatic  1.387  0.020  1.387
 247  CAF  CAE   aromatic  1.392  0.020  1.392
 247  CAC  CAA   aromatic  1.391  0.020  1.391
 247  OAK  CAE   single    1.349  0.020  1.349
 247  CAE  CAD   aromatic  1.393  0.020  1.393
 247  CAA  CAG   single    1.515  0.020  1.515
 247  CAA  CAB   aromatic  1.392  0.020  1.392
 247  NAJ  CAG   single    1.449  0.020  1.449
 247  CAG  CAH   single    1.525  0.020  1.525
 247  CAD  CAB   aromatic  1.385  0.020  1.385
 247  OAM  CAI   deloc     1.242  0.020  1.242
 247  CAH  F1    single    1.367  0.020  1.367
 247  CAH  CAI   single    1.549  0.020  1.549
 247  CAH  F2    single    1.372  0.020  1.372
 247  CAI  OAL   deloc     1.237  0.020  1.237
 247  CAB  HAB   single    0.930  0.020  1.080
 247  CAD  HAD   single    0.930  0.020  1.080
 247  OAK  HOAK  single    0.850  0.020  0.980
 247  CAF  HAF   single    0.930  0.020  1.080
 247  CAC  HAC   single    0.930  0.020  1.080
 247  CAG  HAG   single    0.970  0.020  1.090
 247  NAJ  HAJ1  single    0.890  0.020  1.040
 247  NAJ  HAJ2  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
 247  HAB   CAB  CAA   120.37  3.000
 247  HAB   CAB  CAD   118.08  3.000
 247  CAA   CAB  CAD   121.54  3.000
 247  HAD   CAD  CAE   119.66  3.000
 247  HAD   CAD  CAB   120.33  3.000
 247  CAE   CAD  CAB   120.01  3.000
 247  CAF   CAE  OAK   122.79  3.000
 247  OAK   CAE  CAD   117.96  3.000
 247  CAF   CAE  CAD   119.25  3.000
 247  HOAK  OAK  CAE   110.33  3.000
 247  HAF   CAF  CAC   119.85  3.000
 247  HAF   CAF  CAE   120.29  3.000
 247  CAC   CAF  CAE   119.86  3.000
 247  HAC   CAC  CAA   119.66  3.000
 247  HAC   CAC  CAF   118.65  3.000
 247  CAA   CAC  CAF   121.68  3.000
 247  CAG   CAA  CAC   120.14  3.000
 247  CAG   CAA  CAB   122.21  3.000
 247  CAC   CAA  CAB   117.64  3.000
 247  HAG   CAG  CAH   105.49  3.000
 247  HAG   CAG  NAJ   107.08  3.000
 247  CAH   CAG  NAJ   107.60  3.000
 247  HAG   CAG  CAA   107.82  3.000
 247  CAH   CAG  CAA   111.46  3.000
 247  NAJ   CAG  CAA   116.73  3.000
 247  HAJ2  NAJ  HAJ1  106.49  3.000
 247  HAJ2  NAJ  CAG   111.59  3.000
 247  HAJ1  NAJ  CAG   109.76  3.000
 247  F2    CAH  F1    105.12  3.000
 247  F2    CAH  CAI   108.68  3.000
 247  F1    CAH  CAI   111.02  3.000
 247  F2    CAH  CAG   109.09  3.000
 247  CAI   CAH  CAG   113.39  3.000
 247  F1    CAH  CAG   109.20  3.000
 247  OAL   CAI  OAM   129.18  3.000
 247  OAL   CAI  CAH   117.19  3.000
 247  OAM   CAI  CAH   113.62  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
 247  CONST_01  CAF  CAC  CAA  CAB    0.00   0.0  0
 247  CONST_02  CAF  CAE  CAD  CAB    0.00   0.0  0
 247  CONST_03  CAC  CAF  CAE  CAD    0.00   0.0  0
 247  CONST_04  CAC  CAA  CAB  CAD    0.00   0.0  0
 247  CONST_05  CAA  CAC  CAF  CAE    0.00   0.0  0
 247  CONST_06  CAA  CAB  CAD  CAE    0.00   0.0  0
 247  CONST_07  OAK  CAE  CAD  CAB  180.00   0.0  0
 247  CONST_08  CAG  CAA  CAB  CAD  180.00   0.0  0
 247  CONST_09  CAC  CAF  CAE  OAK  180.00   0.0  0
 247  CONST_10  CAG  CAA  CAC  CAF  180.00   0.0  0
 247  CONST_11  HAC  CAC  CAA  CAB  180.00   0.0  0
 247  CONST_12  HAF  CAF  CAE  CAD  180.00   0.0  0
 247  CONST_13  HAB  CAB  CAD  CAE  180.00   0.0  0
 247  CONST_14  HAD  CAD  CAE  CAF  180.00   0.0  0
 247  Var_01    OAM  CAI  CAH  CAG  -61.98  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
 247  chir_01  CAG  CAA  NAJ  CAH  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
 247  plan-1  CAB  0.020
 247  plan-1  CAD  0.020
 247  plan-1  CAE  0.020
 247  plan-1  OAK  0.020
 247  plan-1  CAF  0.020
 247  plan-1  CAC  0.020
 247  plan-1  CAA  0.020
 247  plan-1  CAG  0.020
 247  plan-1  HAB  0.020
 247  plan-1  HAD  0.020
 247  plan-1  HAF  0.020
 247  plan-1  HAC  0.020
 247  plan-2  CAH  0.020
 247  plan-2  CAI  0.020
 247  plan-2  OAM  0.020
 247  plan-2  OAL  0.020

