# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:08:07 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@@H](C(O)=O)c1cc(Cl)cc(Cl)c1
#
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
 3FK  3FK  '(2R)-(3,5-dichlorophenyl)(dimethylamino)ethanoic acid'  ligand  26  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_3FK
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
 3FK  C11  C   CR6   0  -0.029   1.4548  -1.2657   0.2303
 3FK  C12  C   CR16  0  -0.181   2.4011  -0.2559   0.1314
 3FK  C13  C   CR6   0  -0.029   1.9499   1.0322  -0.0994
 3FK  C14  C   CR16  0  -0.256   0.5997   1.3199  -0.2311
 3FK  C7   C   C     0   0.526  -2.3520   0.4241   1.1681
 3FK  C8   C   CH1   0  -0.192  -1.8072   0.5846  -0.2473
 3FK  C9   C   CR6   0   0.047  -0.3242   0.2909  -0.1287
 3FK  C10  C   CR16  0  -0.210   0.1008  -1.0125   0.1079
 3FK  CL1  CL  CL    0  -0.111   1.9912  -2.8849   0.5179
 3FK  CL2  CL  CL    0  -0.109   3.1039   2.3133  -0.2319
 3FK  N21  N   NT    0  -0.404  -2.4628  -0.3061  -1.1789
 3FK  H2   H   HCR6  0   0.304   3.4564  -0.4688   0.2285
 3FK  H3   H   HCR6  0   0.286   0.2723   2.3325  -0.4256
 3FK  H12  H   HCH3  0   0.204  -4.0870   1.0107  -1.6170
 3FK  H13  H   HCH3  0   0.245  -4.3325  -0.6946  -2.0112
 3FK  H14  H   HCH3  0   0.246  -4.3964  -0.1774  -0.3379
 3FK  H15  H   HCH3  0   0.205  -1.8837   0.7854  -2.9238
 3FK  H16  H   HCH3  0   0.246  -0.8101  -0.5462  -2.4678
 3FK  H17  H   HCH3  0   0.244  -2.3795  -0.8941  -3.1759
 3FK  H25  H   HCH1  0   0.266  -1.9259   1.6413  -0.5410
 3FK  H26  H   HCR6  0   0.286  -0.6189  -1.8168   0.1774
 3FK  OXT  O   OH1   0  -0.580  -2.2167   1.5489   1.8529
 3FK  HXT  H   HOH1  0   0.486  -2.4923   1.4165   2.7728
 3FK  O17  O   O     0  -0.421  -2.7877  -0.5984   1.6274
 3FK  C22  C   CH3   0  -0.540  -3.8837  -0.0178  -1.2847
 3FK  C23  C   CH3   0  -0.528  -1.8506  -0.2273  -2.4955

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
 3FK  C7   O17  double    1.203  0.020  1.203
 3FK  C7   C8   single    1.525  0.020  1.525
 3FK  C22  N21  single    1.454  0.020  1.454
 3FK  N21  C8   single    1.446  0.020  1.446
 3FK  N21  C23  single    1.454  0.020  1.454
 3FK  CL2  C13  single    1.729  0.020  1.729
 3FK  C14  C13  aromatic  1.387  0.020  1.387
 3FK  C14  C9   aromatic  1.387  0.020  1.387
 3FK  C8   C9   single    1.517  0.020  1.517
 3FK  C13  C12  aromatic  1.384  0.020  1.384
 3FK  C9   C10  aromatic  1.391  0.020  1.391
 3FK  C12  C11  aromatic  1.387  0.020  1.387
 3FK  C10  C11  aromatic  1.383  0.020  1.383
 3FK  C11  CL1  single    1.730  0.020  1.730
 3FK  C12  H2   single    0.930  0.020  1.080
 3FK  C14  H3   single    0.930  0.020  1.080
 3FK  C22  H12  single    0.970  0.020  1.090
 3FK  C22  H13  single    0.970  0.020  1.090
 3FK  C22  H14  single    0.970  0.020  1.090
 3FK  C23  H15  single    0.970  0.020  1.090
 3FK  C23  H16  single    0.970  0.020  1.090
 3FK  C23  H17  single    0.970  0.020  1.090
 3FK  C8   H25  single    0.970  0.020  1.090
 3FK  C10  H26  single    0.930  0.020  1.080
 3FK  C7   OXT  single    1.324  0.020  1.324
 3FK  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
 3FK  CL1  C11  C10  119.33  3.000
 3FK  CL1  C11  C12  118.79  3.000
 3FK  C10  C11  C12  121.88  3.000
 3FK  H2   C12  C13  121.10  3.000
 3FK  H2   C12  C11  121.07  3.000
 3FK  C13  C12  C11  117.83  3.000
 3FK  CL2  C13  C14  119.26  3.000
 3FK  C14  C13  C12  121.75  3.000
 3FK  CL2  C13  C12  118.99  3.000
 3FK  H3   C14  C9   120.41  3.000
 3FK  H3   C14  C13  120.39  3.000
 3FK  C9   C14  C13  119.19  3.000
 3FK  OXT  C7   O17  124.19  3.000
 3FK  OXT  C7   C8   110.74  3.000
 3FK  O17  C7   C8   124.98  3.000
 3FK  H25  C8   N21  111.70  3.000
 3FK  H25  C8   C9   108.15  3.000
 3FK  N21  C8   C9   111.99  3.000
 3FK  H25  C8   C7   108.03  3.000
 3FK  C9   C8   C7   104.86  3.000
 3FK  N21  C8   C7   111.78  3.000
 3FK  C10  C9   C8   119.57  3.000
 3FK  C10  C9   C14  120.28  3.000
 3FK  C8   C9   C14  120.14  3.000
 3FK  H26  C10  C9   120.30  3.000
 3FK  H26  C10  C11  120.64  3.000
 3FK  C9   C10  C11  119.06  3.000
 3FK  C8   N21  C23  111.04  3.000
 3FK  C23  N21  C22  109.56  3.000
 3FK  C8   N21  C22  111.58  3.000
 3FK  HXT  OXT  C7   110.23  3.000
 3FK  H14  C22  H13  107.15  3.000
 3FK  H14  C22  H12  108.23  3.000
 3FK  H13  C22  H12  107.65  3.000
 3FK  H14  C22  N21  111.60  3.000
 3FK  H13  C22  N21  109.15  3.000
 3FK  H12  C22  N21  112.84  3.000
 3FK  H17  C23  H16  107.50  3.000
 3FK  H17  C23  H15  107.80  3.000
 3FK  H16  C23  H15  107.96  3.000
 3FK  H17  C23  N21  109.14  3.000
 3FK  H16  C23  N21  111.31  3.000
 3FK  H15  C23  N21  112.94  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
 3FK  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 3FK  CONST_02  C14  C9   C10  C11    0.00   0.0  0
 3FK  CONST_03  C9   C14  C13  C12    0.00   0.0  0
 3FK  CONST_04  C9   C10  C11  C12    0.00   0.0  0
 3FK  CONST_05  C10  C9   C14  C13    0.00   0.0  0
 3FK  CONST_06  C10  C11  C12  C13    0.00   0.0  0
 3FK  CONST_07  CL2  C13  C12  C11  180.00   0.0  0
 3FK  CONST_08  C8   C9   C10  C11  180.00   0.0  0
 3FK  CONST_09  C8   C9   C14  C13  180.00   0.0  0
 3FK  CONST_10  CL1  C11  C12  C13  180.00   0.0  0
 3FK  CONST_11  CL2  C13  C14  C9   180.00   0.0  0
 3FK  CONST_12  CL1  C11  C10  C9   180.00   0.0  0
 3FK  CONST_13  H3   C14  C13  C12  180.00   0.0  0
 3FK  CONST_14  H26  C10  C11  C12  180.00   0.0  0
 3FK  CONST_15  H2   C12  C13  C14  180.00   0.0  0
 3FK  CONST_16  HXT  OXT  C7   C8   180.00   0.0  0
 3FK  Var_01    H15  C23  N21  C22   64.70  30.0  3
 3FK  Var_02    H12  C22  N21  C23  -64.31  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
 3FK  chir_01  C8  C7  N21  C9  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
 3FK  plan-1  C11  0.020
 3FK  plan-1  C12  0.020
 3FK  plan-1  C13  0.020
 3FK  plan-1  C14  0.020
 3FK  plan-1  C8   0.020
 3FK  plan-1  C9   0.020
 3FK  plan-1  C10  0.020
 3FK  plan-1  CL1  0.020
 3FK  plan-1  CL2  0.020
 3FK  plan-1  H2   0.020
 3FK  plan-1  H3   0.020
 3FK  plan-1  H26  0.020
 3FK  plan-2  C7   0.020
 3FK  plan-2  C8   0.020
 3FK  plan-2  OXT  0.020
 3FK  plan-2  HXT  0.020
 3FK  plan-2  O17  0.020

