# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:42:36 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](c1ccccc1)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
 BQ7  BQ7  '(3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid'  ligand  23  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BQ7
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
 BQ7  C    C  C     0   0.419   2.6068   0.3112  -0.3291
 BQ7  N    N  NH2   0  -0.793   0.6191  -1.8736  -0.4788
 BQ7  O    O  OH1   0  -0.565   3.3114  -0.1935   0.6567
 BQ7  O1   O  O     0  -0.415   3.0143   0.5902  -1.4233
 BQ7  CA   C  CT    0   0.720   1.1281   0.4982   0.0259
 BQ7  CB   C  CH1   0  -0.321   0.2373  -0.5025  -0.7249
 BQ7  CG   C  CR6   0   0.151  -1.2144  -0.2310  -0.3958
 BQ7  FR   F  F     0  -0.324   0.9471   0.3729   1.3631
 BQ7  FS   F  F     0  -0.329   0.7970   1.7745  -0.2954
 BQ7  CZ   C  CR16  0  -0.266  -3.8894   0.3162   0.1989
 BQ7  CD1  C  CR16  0  -0.291  -1.9262   0.7116  -1.1322
 BQ7  CD2  C  CR16  0  -0.305  -1.8572  -0.8967   0.6435
 BQ7  CE1  C  CR16  0  -0.243  -3.2561   0.9831  -0.8408
 BQ7  CE2  C  CR16  0  -0.242  -3.1863  -0.6258   0.9385
 BQ7  HNA  H  HNH2  0   0.360   0.8205  -2.0651   0.4932
 BQ7  HO   H  HOH1  0   0.499   4.2340  -0.3209   0.3830
 BQ7  HB   H  HCH1  0   0.302   0.3849  -0.3071  -1.7901
 BQ7  HZ   H  HCR6  0   0.258  -4.9270   0.5231   0.4267
 BQ7  HD1  H  HCR6  0   0.252  -1.4459   1.2280  -1.9546
 BQ7  HD2  H  HCR6  0   0.246  -1.3346  -1.6473   1.2224
 BQ7  HE1  H  HCR6  0   0.257  -3.7986   1.7116  -1.4291
 BQ7  HE2  H  HCR6  0   0.257  -3.6749  -1.1536   1.7472
 BQ7  HN   H  HNH2  0   0.374   1.4251  -2.1446  -1.0242

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
 BQ7  CA   C    single    1.532  0.020  1.532
 BQ7  C    O1   double    1.200  0.020  1.200
 BQ7  C    O    single    1.313  0.020  1.313
 BQ7  CB   N    single    1.444  0.020  1.444
 BQ7  N    HN   single    0.890  0.020  1.040
 BQ7  N    HNA  single    0.890  0.020  1.040
 BQ7  O    HO   single    0.850  0.020  0.980
 BQ7  FR   CA   single    1.355  0.020  1.355
 BQ7  CB   CA   single    1.536  0.020  1.536
 BQ7  CA   FS   single    1.357  0.020  1.357
 BQ7  CG   CB   single    1.513  0.020  1.513
 BQ7  CB   HB   single    0.970  0.020  1.090
 BQ7  CD2  CG   aromatic  1.392  0.020  1.392
 BQ7  CG   CD1  aromatic  1.392  0.020  1.392
 BQ7  CE2  CZ   aromatic  1.389  0.020  1.389
 BQ7  CZ   CE1  aromatic  1.388  0.020  1.388
 BQ7  CZ   HZ   single    0.930  0.020  1.080
 BQ7  CE1  CD1  aromatic  1.388  0.020  1.388
 BQ7  CD1  HD1  single    0.930  0.020  1.080
 BQ7  CE2  CD2  aromatic  1.388  0.020  1.388
 BQ7  CD2  HD2  single    0.930  0.020  1.080
 BQ7  CE1  HE1  single    0.930  0.020  1.080
 BQ7  CE2  HE2  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
 BQ7  CA   C    O1   120.69  3.000
 BQ7  O1   C    O    126.28  3.000
 BQ7  CA   C    O    113.01  3.000
 BQ7  HNA  N    HN   108.02  3.000
 BQ7  HNA  N    CB   113.35  3.000
 BQ7  HN   N    CB   111.94  3.000
 BQ7  HO   O    C    110.41  3.000
 BQ7  FS   CA   FR   106.74  3.000
 BQ7  FS   CA   CB   110.83  3.000
 BQ7  FR   CA   CB   110.16  3.000
 BQ7  FS   CA   C    107.18  3.000
 BQ7  CB   CA   C    111.53  3.000
 BQ7  FR   CA   C    110.25  3.000
 BQ7  HB   CB   CG   108.03  3.000
 BQ7  HB   CB   CA   106.35  3.000
 BQ7  CG   CB   CA   109.47  3.000
 BQ7  HB   CB   N    107.46  3.000
 BQ7  CG   CB   N    112.76  3.000
 BQ7  CA   CB   N    112.45  3.000
 BQ7  CD2  CG   CD1  118.87  3.000
 BQ7  CD1  CG   CB   119.80  3.000
 BQ7  CD2  CG   CB   121.32  3.000
 BQ7  HZ   CZ   CE2  120.20  3.000
 BQ7  HZ   CZ   CE1  120.22  3.000
 BQ7  CE2  CZ   CE1  119.58  3.000
 BQ7  HD1  CD1  CE1  119.40  3.000
 BQ7  HD1  CD1  CG   119.84  3.000
 BQ7  CE1  CD1  CG   120.75  3.000
 BQ7  HD2  CD2  CE2  118.95  3.000
 BQ7  HD2  CD2  CG   120.54  3.000
 BQ7  CE2  CD2  CG   120.51  3.000
 BQ7  HE1  CE1  CD1  119.85  3.000
 BQ7  HE1  CE1  CZ   120.12  3.000
 BQ7  CD1  CE1  CZ   120.03  3.000
 BQ7  HE2  CE2  CD2  119.73  3.000
 BQ7  HE2  CE2  CZ   120.01  3.000
 BQ7  CD2  CE2  CZ   120.26  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
 BQ7  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 BQ7  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 BQ7  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 BQ7  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 BQ7  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 BQ7  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 BQ7  CONST_07  CE2  CD2  CG   CB   180.00   0.0  0
 BQ7  CONST_08  CE1  CD1  CG   CB   180.00   0.0  0
 BQ7  CONST_09  HE2  CE2  CD2  CG   180.00   0.0  0
 BQ7  CONST_10  HE1  CE1  CD1  CG   180.00   0.0  0
 BQ7  CONST_11  HD2  CD2  CE2  CZ   180.00   0.0  0
 BQ7  CONST_12  HD1  CD1  CE1  CZ   180.00   0.0  0
 BQ7  CONST_13  HZ   CZ   CE1  CD1  180.00   0.0  0
 BQ7  CONST_14  HO   O    C    O1     0.00   0.0  0
 BQ7  Var_01    FR   CA   C    O     13.31  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
 BQ7  chir_01  CB  N  CA  CG  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
 BQ7  plan-1  CB   0.020
 BQ7  plan-1  CG   0.020
 BQ7  plan-1  CZ   0.020
 BQ7  plan-1  CD1  0.020
 BQ7  plan-1  CD2  0.020
 BQ7  plan-1  CE1  0.020
 BQ7  plan-1  CE2  0.020
 BQ7  plan-1  HZ   0.020
 BQ7  plan-1  HD1  0.020
 BQ7  plan-1  HD2  0.020
 BQ7  plan-1  HE1  0.020
 BQ7  plan-1  HE2  0.020
 BQ7  plan-2  C    0.020
 BQ7  plan-2  O    0.020
 BQ7  plan-2  O1   0.020
 BQ7  plan-2  CA   0.020
 BQ7  plan-2  HO   0.020

