# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:32:40 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  21  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 PERFECT
;

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  -0.103  -0.2288  -2.5487  -0.1754
 FTV  C4   C   CR6    0  -0.175  -0.8529  -0.9425  -0.0550
 FTV  C7   C   CR16   0  -0.163  -2.2208  -0.7511  -0.0121
 FTV  C9   C   CR6    0  -0.076  -2.7168   0.5395   0.0885
 FTV  CL2  CL  CL     0  -0.131  -4.4311   0.7888   0.1434
 FTV  C8   C   CR16   0  -0.195  -1.8564   1.6201   0.1435
 FTV  C5   C   CR16   0  -0.394  -0.4853   1.4132   0.0975
 FTV  C2   C   CR6    0   0.480   0.0500   0.1285   0.0026
 FTV  O1   O   O2     0  -0.448   1.3448  -0.1789  -0.0219
 FTV  C1   C   CH1    0  -0.128   2.3313   0.8524  -0.0787
 FTV  C3   C   CH3    0  -0.684   2.4259   1.4231  -1.4861
 FTV  C6   C   C      0   0.401   3.6864   0.2650   0.3765
 FTV  O3   O   OC    -1  -0.616   4.6098   1.1020   0.4006
 FTV  O2   O   O      0  -0.584   3.7399  -0.9380   0.6660
 FTV  H1   H   HCR6   0   0.298  -2.8880  -1.6006  -0.0574
 FTV  H2   H   HCR6   0   0.285  -2.2396   2.6283   0.2214
 FTV  H3   H   HCR6   0   0.295   0.1592   2.2794   0.1406
 FTV  H4   H   HCH1   0   0.233   2.0724   1.6495   0.6288
 FTV  H5   H   HCH3   0   0.232   2.7427   0.6551  -2.1940
 FTV  H6   H   HCH3   0   0.234   1.4755   1.8292  -1.8350
 FTV  H7   H   HCH3   0   0.240   3.1563   2.2287  -1.5094

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    1.727  0.020  1.727
 FTV  C3   C1   single    1.522  0.020  1.522
 FTV  O1   C1   single    1.428  0.020  1.428
 FTV  O1   C2   single    1.331  0.020  1.331
 FTV  O2   C6   deloc     1.239  0.020  1.239
 FTV  C4   C2   aromatic  1.402  0.020  1.402
 FTV  C4   C7   aromatic  1.382  0.020  1.382
 FTV  C6   C1   single    1.546  0.020  1.546
 FTV  C6   O3   deloc     1.247  0.020  1.247
 FTV  C2   C5   aromatic  1.395  0.020  1.395
 FTV  C7   C9   aromatic  1.386  0.020  1.386
 FTV  C5   C8   aromatic  1.387  0.020  1.387
 FTV  C9   C8   aromatic  1.382  0.020  1.382
 FTV  C9   CL2  single    1.733  0.020  1.733
 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

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   122.03  3.000
 FTV  C7   C4  CL1  119.24  3.000
 FTV  C2   C4  CL1  118.72  3.000
 FTV  H1   C7  C9   120.91  3.000
 FTV  H1   C7  C4   120.05  3.000
 FTV  C9   C7  C4   119.03  3.000
 FTV  C8   C9  CL2  120.13  3.000
 FTV  CL2  C9  C7   119.35  3.000
 FTV  C8   C9  C7   120.52  3.000
 FTV  H2   C8  C5   119.45  3.000
 FTV  H2   C8  C9   120.73  3.000
 FTV  C5   C8  C9   119.82  3.000
 FTV  H3   C5  C2   120.80  3.000
 FTV  H3   C5  C8   117.94  3.000
 FTV  C2   C5  C8   121.25  3.000
 FTV  O1   C2  C5   125.96  3.000
 FTV  C5   C2  C4   117.34  3.000
 FTV  O1   C2  C4   116.70  3.000
 FTV  C1   O1  C2   120.39  3.000
 FTV  H4   C1  C6   107.05  3.000
 FTV  H4   C1  C3   109.80  3.000
 FTV  C6   C1  C3   111.13  3.000
 FTV  H4   C1  O1   109.64  3.000
 FTV  C6   C1  O1   108.63  3.000
 FTV  C3   C1  O1   110.52  3.000
 FTV  H7   C3  H6   107.60  3.000
 FTV  H7   C3  H5   108.20  3.000
 FTV  H6   C3  H5   107.91  3.000
 FTV  H7   C3  C1   109.83  3.000
 FTV  H6   C3  C1   112.41  3.000
 FTV  H5   C3  C1   110.73  3.000
 FTV  O2   C6  O3   128.01  3.000
 FTV  O3   C6  C1   113.58  3.000
 FTV  O2   C6  C1   118.41  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

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

