# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:00:13 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-2-(2,4-dichlorophenoxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1ccc(Cl)cc1Cl)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
 FTV  FTV  '(2R)-2-(2,4-dichlorophenoxy)propanoic acid'  ligand  22  14  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FTV
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
 FTV  CL1  CL  CL    0  -0.092  -0.2411  -2.5159  -0.3236
 FTV  C4   C   CR6   0  -0.169  -0.8693  -0.9196  -0.1437
 FTV  C7   C   CR16  0  -0.163  -2.2377  -0.7272  -0.1134
 FTV  C9   C   CR6   0  -0.071  -2.7333   0.5591   0.0333
 FTV  CL2  CL  CL    0  -0.124  -4.4465   0.8074   0.0725
 FTV  C8   C   CR16  0  -0.196  -1.8748   1.6367   0.1452
 FTV  C5   C   CR16  0  -0.394  -0.5027   1.4311   0.1131
 FTV  C2   C   CR6   0   0.479   0.0244   0.1507  -0.0264
 FTV  O1   O   O2    0  -0.452   1.3275  -0.1611  -0.0427
 FTV  C1   C   CH1   0  -0.117   2.2970   0.8635  -0.0841
 FTV  C3   C   CH3   0  -0.664   2.4650   1.4122  -1.4961
 FTV  C6   C   C     0   0.539   3.5778   0.2310   0.4274
 FTV  O3   O   OH1   0  -0.581   4.5513   1.1325   0.4759
 FTV  O2   O   O     0  -0.408   3.7061  -0.9162   0.7501
 FTV  H1   H   HCR6  0   0.301  -2.9048  -1.5730  -0.2047
 FTV  H2   H   HCR6  0   0.290  -2.2591   2.6410   0.2582
 FTV  H3   H   HCR6  0   0.314   0.1397   2.2961   0.2015
 FTV  H4   H   HCH1  0   0.304   2.0457   1.6753   0.6073
 FTV  H5   H   HCH3  0   0.248   2.7918   0.6279  -2.1767
 FTV  H6   H   HCH3  0   0.248   1.5226   1.8144  -1.8653
 FTV  H7   H   HCH3  0   0.245   3.1926   2.2202  -1.5158
 FTV  H8   H   HOH1  0   0.463   5.3573   0.7213   0.8157

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
 FTV  CL1  C4   single    1.725  0.020  1.725
 FTV  C3   C1   single    1.524  0.020  1.524
 FTV  O1   C1   single    1.411  0.020  1.411
 FTV  O1   C2   single    1.340  0.020  1.340
 FTV  O2   C6   double    1.199  0.020  1.199
 FTV  C4   C2   aromatic  1.399  0.020  1.399
 FTV  C4   C7   aromatic  1.382  0.020  1.382
 FTV  C6   C1   single    1.517  0.020  1.517
 FTV  C6   O3   single    1.328  0.020  1.328
 FTV  C2   C5   aromatic  1.392  0.020  1.392
 FTV  C7   C9   aromatic  1.386  0.020  1.386
 FTV  C5   C8   aromatic  1.388  0.020  1.388
 FTV  C9   C8   aromatic  1.382  0.020  1.382
 FTV  C9   CL2  single    1.732  0.020  1.732
 FTV  C7   H1   single    0.930  0.020  1.080
 FTV  C8   H2   single    0.930  0.020  1.080
 FTV  C5   H3   single    0.930  0.020  1.080
 FTV  C1   H4   single    0.970  0.020  1.090
 FTV  C3   H5   single    0.970  0.020  1.090
 FTV  C3   H6   single    0.970  0.020  1.090
 FTV  C3   H7   single    0.970  0.020  1.090
 FTV  O3   H8   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
 FTV  C2   C4  C7   121.61  3.000
 FTV  C7   C4  CL1  119.45  3.000
 FTV  C2   C4  CL1  118.95  3.000
 FTV  H1   C7  C9   120.94  3.000
 FTV  H1   C7  C4   120.02  3.000
 FTV  C9   C7  C4   119.04  3.000
 FTV  C8   C9  CL2  120.06  3.000
 FTV  CL2  C9  C7   119.29  3.000
 FTV  C8   C9  C7   120.65  3.000
 FTV  H2   C8  C5   119.44  3.000
 FTV  H2   C8  C9   120.78  3.000
 FTV  C5   C8  C9   119.78  3.000
 FTV  H3   C5  C2   121.28  3.000
 FTV  H3   C5  C8   117.85  3.000
 FTV  C2   C5  C8   120.87  3.000
 FTV  O1   C2  C5   125.71  3.000
 FTV  C5   C2  C4   118.05  3.000
 FTV  O1   C2  C4   116.24  3.000
 FTV  C1   O1  C2   119.97  3.000
 FTV  H4   C1  C6   106.84  3.000
 FTV  H4   C1  C3   110.07  3.000
 FTV  C6   C1  C3   111.67  3.000
 FTV  H4   C1  O1   111.21  3.000
 FTV  C6   C1  O1   105.51  3.000
 FTV  C3   C1  O1   111.37  3.000
 FTV  H7   C3  H6   107.36  3.000
 FTV  H7   C3  H5   108.85  3.000
 FTV  H6   C3  H5   108.29  3.000
 FTV  H7   C3  C1   110.98  3.000
 FTV  H6   C3  C1   110.59  3.000
 FTV  H5   C3  C1   110.67  3.000
 FTV  O2   C6  O3   124.17  3.000
 FTV  O3   C6  C1   110.38  3.000
 FTV  O2   C6  C1   125.46  3.000
 FTV  H8   O3  C6   109.59  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
 FTV  CONST_01  C8   C5  C2  C4     0.00  0.0  0
 FTV  CONST_02  C8   C9  C7  C4     0.00  0.0  0
 FTV  CONST_03  C5   C2  C4  C7     0.00  0.0  0
 FTV  CONST_04  C5   C8  C9  C7     0.00  0.0  0
 FTV  CONST_05  C2   C4  C7  C9     0.00  0.0  0
 FTV  CONST_06  C2   C5  C8  C9     0.00  0.0  0
 FTV  CONST_07  C5   C2  C4  CL1  180.00  0.0  0
 FTV  CONST_08  C9   C7  C4  CL1  180.00  0.0  0
 FTV  CONST_09  CL2  C9  C7  C4   180.00  0.0  0
 FTV  CONST_10  O1   C2  C4  C7   180.00  0.0  0
 FTV  CONST_11  C5   C8  C9  CL2  180.00  0.0  0
 FTV  CONST_12  O1   C2  C5  C8   180.00  0.0  0
 FTV  CONST_13  H3   C5  C2  C4   180.00  0.0  0
 FTV  CONST_14  H2   C8  C9  C7   180.00  0.0  0
 FTV  CONST_15  H1   C7  C9  C8   180.00  0.0  0
 FTV  CONST_16  H8   O3  C6  C1   180.00  0.0  0

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
 FTV  chir_01  C1  C3  O1  C6  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
 FTV  plan-1  CL1  0.020
 FTV  plan-1  C4   0.020
 FTV  plan-1  C7   0.020
 FTV  plan-1  C9   0.020
 FTV  plan-1  CL2  0.020
 FTV  plan-1  C8   0.020
 FTV  plan-1  C5   0.020
 FTV  plan-1  C2   0.020
 FTV  plan-1  O1   0.020
 FTV  plan-1  H1   0.020
 FTV  plan-1  H2   0.020
 FTV  plan-1  H3   0.020
 FTV  plan-2  C1   0.020
 FTV  plan-2  C6   0.020
 FTV  plan-2  O3   0.020
 FTV  plan-2  O2   0.020
 FTV  plan-2  H8   0.020

