# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:16:35 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1cccc(c1)C(F)(F)F
#
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
 LRW  LRW  '(~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid'  ligand  21  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LRW
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
 LRW  C10  C  CR6    0  -0.174  -12.3253  204.5972   7.5245
 LRW  C02  C  C      0   0.401   -8.0804  202.9758  11.8181
 LRW  C04  C  C1     0  -0.427   -8.5581  203.4898  10.4743
 LRW  C05  C  C1     0  -0.254   -9.8420  203.7196  10.1916
 LRW  C06  C  CR6    0   0.174  -10.3839  204.2130   8.9231
 LRW  C07  C  CR16   0  -0.310   -9.5850  204.7348   7.9012
 LRW  C08  C  CR16   0  -0.217  -10.1469  205.1780   6.7176
 LRW  C09  C  CR16   0  -0.295  -11.5192  205.1123   6.5178
 LRW  C11  C  CR16   0  -0.354  -11.7633  204.1632   8.7183
 LRW  C12  C  CT     0   1.052  -13.8107  204.5607   7.3434
 LRW  F13  F  F      0  -0.308  -14.1596  204.4385   6.0573
 LRW  F14  F  F      0  -0.315  -14.3911  205.6837   7.7949
 LRW  F15  F  F      0  -0.307  -14.3832  203.5447   7.9997
 LRW  O01  O  O      0  -0.605   -6.8535  202.7623  11.8968
 LRW  O03  O  OC    -1  -0.592   -8.9344  202.8156  12.7123
 LRW  H1   H  H      0   0.227   -7.7903  203.6595   9.7244
 LRW  H2   H  H      0   0.239  -10.5780  203.5116  10.9627
 LRW  H3   H  HCR6   0   0.259   -8.5127  204.8038   8.0312
 LRW  H4   H  HCR6   0   0.267   -9.5131  205.5821   5.9395
 LRW  H5   H  HCR6   0   0.272  -11.9397  205.4638   5.5853
 LRW  H6   H  HCR6   0   0.268  -12.3901  203.7678   9.5086

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
 LRW  F13  C12  single    1.338  0.020  1.338
 LRW  C09  C08  aromatic  1.388  0.020  1.388
 LRW  C09  C10  aromatic  1.389  0.020  1.389
 LRW  C08  C07  aromatic  1.383  0.020  1.383
 LRW  C12  C10  single    1.497  0.020  1.497
 LRW  C12  F14  single    1.342  0.020  1.342
 LRW  C12  F15  single    1.338  0.020  1.338
 LRW  C10  C11  aromatic  1.389  0.020  1.389
 LRW  C07  C06  aromatic  1.398  0.020  1.398
 LRW  C11  C06  aromatic  1.395  0.020  1.395
 LRW  C06  C05  single    1.465  0.020  1.465
 LRW  C05  C04  double    1.335  0.020  1.335
 LRW  C04  C02  single    1.516  0.020  1.516
 LRW  O01  C02  deloc     1.248  0.020  1.248
 LRW  C02  O03  deloc     1.247  0.020  1.247
 LRW  C04  H1   single    0.930  0.020  1.080
 LRW  C05  H2   single    0.930  0.020  1.080
 LRW  C07  H3   single    0.930  0.020  1.080
 LRW  C08  H4   single    0.930  0.020  1.080
 LRW  C09  H5   single    0.930  0.020  1.080
 LRW  C11  H6   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
 LRW  C12  C10  C11  119.86  3.000
 LRW  C11  C10  C09  120.27  3.000
 LRW  C12  C10  C09  119.83  3.000
 LRW  O03  C02  O01  127.32  3.000
 LRW  O03  C02  C04  117.61  3.000
 LRW  O01  C02  C04  115.07  3.000
 LRW  H1   C04  C05  120.45  3.000
 LRW  H1   C04  C02  116.23  3.000
 LRW  C05  C04  C02  123.32  3.000
 LRW  H2   C05  C06  115.37  3.000
 LRW  H2   C05  C04  117.94  3.000
 LRW  C06  C05  C04  126.68  3.000
 LRW  C11  C06  C07  118.09  3.000
 LRW  C11  C06  C05  118.74  3.000
 LRW  C07  C06  C05  123.17  3.000
 LRW  H3   C07  C08  119.00  3.000
 LRW  H3   C07  C06  120.14  3.000
 LRW  C08  C07  C06  120.86  3.000
 LRW  H4   C08  C09  119.56  3.000
 LRW  H4   C08  C07  119.81  3.000
 LRW  C09  C08  C07  120.63  3.000
 LRW  H5   C09  C08  119.53  3.000
 LRW  H5   C09  C10  121.32  3.000
 LRW  C08  C09  C10  119.15  3.000
 LRW  H6   C11  C06  118.55  3.000
 LRW  H6   C11  C10  120.46  3.000
 LRW  C06  C11  C10  120.99  3.000
 LRW  F15  C12  F14  106.57  3.000
 LRW  F15  C12  F13  106.88  3.000
 LRW  F14  C12  F13  106.67  3.000
 LRW  F15  C12  C10  112.57  3.000
 LRW  F14  C12  C10  111.59  3.000
 LRW  F13  C12  C10  112.16  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
 LRW  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 LRW  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 LRW  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 LRW  CONST_04  C09  C10  C11  C06     0.00   0.0  0
 LRW  CONST_05  C11  C10  C09  C08     0.00   0.0  0
 LRW  CONST_06  C11  C06  C07  C08     0.00   0.0  0
 LRW  CONST_07  C05  C06  C11  C10   180.00   0.0  0
 LRW  CONST_08  C08  C07  C06  C05   180.00   0.0  0
 LRW  CONST_09  C12  C10  C11  C06   180.00   0.0  0
 LRW  CONST_10  C12  C10  C09  C08   180.00   0.0  0
 LRW  CONST_11  H4   C08  C09  C10   180.00   0.0  0
 LRW  CONST_12  H5   C09  C08  C07   180.00   0.0  0
 LRW  CONST_13  H6   C11  C06  C07   180.00   0.0  0
 LRW  CONST_14  H3   C07  C08  C09   180.00   0.0  0
 LRW  Var_01    C07  C06  C05  C04   -11.66  30.0  2
 LRW  Var_02    F13  C12  C10  C09    29.53  30.0  3
 LRW  Var_03    C06  C05  C04  C02  -179.95   0.0  2
 LRW  Var_04    O01  C02  C04  C05   177.13  30.0  2

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
 LRW  plan-1  C10  0.020
 LRW  plan-1  C05  0.020
 LRW  plan-1  C06  0.020
 LRW  plan-1  C07  0.020
 LRW  plan-1  C08  0.020
 LRW  plan-1  C09  0.020
 LRW  plan-1  C11  0.020
 LRW  plan-1  C12  0.020
 LRW  plan-1  H3   0.020
 LRW  plan-1  H4   0.020
 LRW  plan-1  H5   0.020
 LRW  plan-1  H6   0.020
 LRW  plan-2  C02  0.020
 LRW  plan-2  C04  0.020
 LRW  plan-2  O01  0.020
 LRW  plan-2  O03  0.020
 LRW  plan-3  C02  0.020
 LRW  plan-3  C04  0.020
 LRW  plan-3  C05  0.020
 LRW  plan-3  C06  0.020
 LRW  plan-3  H1   0.020
 LRW  plan-3  H2   0.020

