# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:28:16 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@@H](N)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
 296  296  '(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid'  ligand  26  16  .  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_296
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
 296  C1    C  CH3    0  -0.435   5.3301   0.8739  -0.2010
 296  O2    O  O2     0  -0.472   4.5107  -0.0457   0.4910
 296  C3    C  CR6    0   0.366   3.2077  -0.1243   0.1550
 296  C4    C  CR16   0  -0.328   2.4401  -1.0509   0.8638
 296  C5    C  CR16   0  -0.303   1.0939  -1.1987   0.5870
 296  C6    C  CR16   0  -0.372   2.6009   0.6397  -0.8377
 296  C7    C  CR16   0  -0.289   1.2450   0.4759  -1.0978
 296  C8    C  CR6    0   0.129   0.4677  -0.4385  -0.4000
 296  C9    C  CH1    0  -0.306  -1.0111  -0.5706  -0.6995
 296  N10   N  NH2    0  -0.792  -1.5788  -1.9001  -0.5920
 296  C11   C  CT     0   0.665  -1.8403   0.3565   0.1837
 296  C12   C  C      0   0.320  -3.3527   0.3314  -0.1462
 296  O13   O  O      0  -0.602  -3.6176   0.7193  -1.2954
 296  O14   O  OC    -1  -0.584  -4.1192  -0.0550   0.7451
 296  F1    F  F      0  -0.351  -1.6202   0.0393   1.4952
 296  F2    F  F      0  -0.359  -1.3794   1.6408   0.0455
 296  H1    H  HCH3   0   0.227   5.3863   0.6493  -1.2696
 296  H1A   H  HCH3   0   0.227   4.9851   1.9039  -0.0766
 296  H1B   H  HCH3   0   0.258   6.3257   0.7849   0.2269
 296  H4    H  HCR6   0   0.259   2.9089  -1.6521   1.6334
 296  H5    H  HCR6   0   0.240   0.5343  -1.9380   1.1467
 296  H6    H  HCR6   0   0.276   3.1613   1.3612  -1.4168
 296  H7    H  HCR6   0   0.249   0.7940   1.0748  -1.8805
 296  H9    H  HCH1   0   0.268  -1.1796  -0.2309  -1.7249
 296  HN10  H  HNH2   0   0.358  -1.1081  -2.5255  -1.2329
 296  HN1A  H  HNH2   0   0.353  -1.4434  -2.2839   0.3344

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
 296  C1   O2    single    1.413  0.020  1.413
 296  C1   H1    single    0.970  0.020  1.090
 296  C1   H1A   single    0.970  0.020  1.090
 296  C1   H1B   single    0.970  0.020  1.090
 296  O2   C3    single    1.348  0.020  1.348
 296  C6   C3    aromatic  1.392  0.020  1.392
 296  C3   C4    aromatic  1.396  0.020  1.396
 296  C4   C5    aromatic  1.382  0.020  1.382
 296  C4   H4    single    0.930  0.020  1.080
 296  C8   C5    aromatic  1.394  0.020  1.394
 296  C5   H5    single    0.930  0.020  1.080
 296  C6   C7    aromatic  1.390  0.020  1.390
 296  C6   H6    single    0.930  0.020  1.080
 296  C7   C8    aromatic  1.388  0.020  1.388
 296  C7   H7    single    0.930  0.020  1.080
 296  C8   C9    single    1.515  0.020  1.515
 296  N10  C9    single    1.450  0.020  1.450
 296  C9   C11   single    1.525  0.020  1.525
 296  C9   H9    single    0.970  0.020  1.090
 296  N10  HN10  single    0.890  0.020  1.040
 296  N10  HN1A  single    0.890  0.020  1.040
 296  C11  F1    single    1.367  0.020  1.367
 296  C11  C12   single    1.548  0.020  1.548
 296  C11  F2    single    1.371  0.020  1.371
 296  O13  C12   deloc     1.241  0.020  1.241
 296  C12  O14   deloc     1.237  0.020  1.237

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
 296  H1B   C1   H1A   108.74  3.000
 296  H1B   C1   H1    108.71  3.000
 296  H1A   C1   H1    108.73  3.000
 296  H1B   C1   O2    106.56  3.000
 296  H1A   C1   O2    111.99  3.000
 296  H1    C1   O2    112.01  3.000
 296  C3    O2   C1    118.46  3.000
 296  C6    C3   C4    119.11  3.000
 296  C4    C3   O2    116.33  3.000
 296  C6    C3   O2    124.55  3.000
 296  H4    C4   C5    120.29  3.000
 296  H4    C4   C3    119.40  3.000
 296  C5    C4   C3    120.31  3.000
 296  H5    C5   C8    120.39  3.000
 296  H5    C5   C4    118.21  3.000
 296  C8    C5   C4    121.38  3.000
 296  H6    C6   C7    118.93  3.000
 296  H6    C6   C3    121.48  3.000
 296  C7    C6   C3    119.60  3.000
 296  H7    C7   C8    119.61  3.000
 296  H7    C7   C6    118.41  3.000
 296  C8    C7   C6    121.98  3.000
 296  C9    C8   C7    120.31  3.000
 296  C9    C8   C5    122.07  3.000
 296  C7    C8   C5    117.61  3.000
 296  H9    C9   C11   105.69  3.000
 296  H9    C9   N10   107.11  3.000
 296  C11   C9   N10   107.55  3.000
 296  H9    C9   C8    107.99  3.000
 296  C11   C9   C8    111.30  3.000
 296  N10   C9   C8    116.60  3.000
 296  HN1A  N10  HN10  106.45  3.000
 296  HN1A  N10  C9    111.31  3.000
 296  HN10  N10  C9    109.74  3.000
 296  F2    C11  F1    105.06  3.000
 296  F2    C11  C12   108.78  3.000
 296  F1    C11  C12   110.97  3.000
 296  F2    C11  C9    109.15  3.000
 296  C12   C11  C9    113.44  3.000
 296  F1    C11  C9    109.08  3.000
 296  O14   C12  O13   129.21  3.000
 296  O14   C12  C11   117.17  3.000
 296  O13   C12  C11   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
 296  CONST_01  C8   C7   C6   C3    0.00   0.0  0
 296  CONST_02  C8   C5   C4   C3    0.00   0.0  0
 296  CONST_03  C7   C6   C3   C4    0.00   0.0  0
 296  CONST_04  C7   C8   C5   C4    0.00   0.0  0
 296  CONST_05  C6   C3   C4   C5    0.00   0.0  0
 296  CONST_06  C6   C7   C8   C5    0.00   0.0  0
 296  CONST_07  C7   C6   C3   O2  180.00   0.0  0
 296  CONST_08  C5   C4   C3   O2  180.00   0.0  0
 296  CONST_09  C9   C8   C5   C4  180.00   0.0  0
 296  CONST_10  C9   C8   C7   C6  180.00   0.0  0
 296  CONST_11  H7   C7   C6   C3  180.00   0.0  0
 296  CONST_12  H5   C5   C4   C3  180.00   0.0  0
 296  CONST_13  H6   C6   C3   C4  180.00   0.0  0
 296  CONST_14  H4   C4   C3   C6  180.00   0.0  0
 296  Var_01    C6   C3   O2   C1    0.17  30.0  2
 296  Var_02    H1   C1   O2   C3  -61.86  30.0  3
 296  Var_03    O13  C12  C11  C9  -62.40  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
 296  chir_01  C9  C8  N10  C11  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
 296  plan-1  O2   0.020
 296  plan-1  C3   0.020
 296  plan-1  C4   0.020
 296  plan-1  C5   0.020
 296  plan-1  C6   0.020
 296  plan-1  C7   0.020
 296  plan-1  C8   0.020
 296  plan-1  C9   0.020
 296  plan-1  H4   0.020
 296  plan-1  H5   0.020
 296  plan-1  H6   0.020
 296  plan-1  H7   0.020
 296  plan-2  C11  0.020
 296  plan-2  C12  0.020
 296  plan-2  O13  0.020
 296  plan-2  O14  0.020

