# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:46:05 2021
#   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  22  15  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -12.3419  204.6001   7.5673
 LRW  C02  C  C     0   0.544   -8.0274  203.0003  11.7362
 LRW  C04  C  C1    0  -0.419   -8.5241  203.5192  10.4533
 LRW  C05  C  C1    0  -0.215   -9.8213  203.6329  10.1479
 LRW  C06  C  CR6   0   0.175  -10.3718  204.1357   8.8916
 LRW  C07  C  CR16  0  -0.303   -9.5805  204.6010   7.8369
 LRW  C08  C  CR16  0  -0.217  -10.1648  205.0576   6.6709
 LRW  C09  C  CR16  0  -0.285  -11.5470  205.0617   6.5278
 LRW  C11  C  CR16  0  -0.339  -11.7575  204.1443   8.7419
 LRW  C12  C  CT    0   1.056  -13.8347  204.6340   7.4603
 LRW  F13  F  F     0  -0.304  -14.2554  204.6681   6.1925
 LRW  F14  F  F     0  -0.314  -14.3469  205.7145   8.0689
 LRW  F15  F  F     0  -0.308  -14.4035  203.5675   8.0353
 LRW  O01  O  O     0  -0.456   -6.8483  202.9195  11.9958
 LRW  O03  O  OH1   0  -0.596   -8.9833  202.6273  12.5800
 LRW  H1   H  H     0   0.285   -7.7447  203.8058   9.7582
 LRW  H2   H  H     0   0.278  -10.5640  203.3301  10.8781
 LRW  H3   H  HCR6  0   0.270   -8.5020  204.6091   7.9207
 LRW  H4   H  HCR6  0   0.277   -9.5442  205.4144   5.8605
 LRW  H5   H  HCR6  0   0.281  -11.9829  205.4241   5.6072
 LRW  H6   H  HCR6  0   0.279  -12.3710  203.7839   9.5589
 LRW  H7   H  HOH1  0   0.484   -8.5882  202.2918  13.3979

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    1.336  0.020  1.336
 LRW  C09  C08  aromatic  1.390  0.020  1.390
 LRW  C09  C10  aromatic  1.388  0.020  1.388
 LRW  C08  C07  aromatic  1.382  0.020  1.382
 LRW  C12  C10  single    1.497  0.020  1.497
 LRW  C12  F14  single    1.342  0.020  1.342
 LRW  C12  F15  single    1.339  0.020  1.339
 LRW  C10  C11  aromatic  1.389  0.020  1.389
 LRW  C07  C06  aromatic  1.398  0.020  1.398
 LRW  C11  C06  aromatic  1.394  0.020  1.394
 LRW  C06  C05  single    1.461  0.020  1.461
 LRW  C05  C04  double    1.337  0.020  1.337
 LRW  C04  C02  single    1.470  0.020  1.470
 LRW  O01  C02  double    1.210  0.020  1.210
 LRW  C02  O03  single    1.328  0.020  1.328
 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
 LRW  O03  H7   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
 LRW  C12  C10  C11  119.18  3.000
 LRW  C11  C10  C09  120.11  3.000
 LRW  C12  C10  C09  120.67  3.000
 LRW  O03  C02  O01  123.11  3.000
 LRW  O03  C02  C04  114.21  3.000
 LRW  O01  C02  C04  122.68  3.000
 LRW  H1   C04  C05  121.94  3.000
 LRW  H1   C04  C02  114.22  3.000
 LRW  C05  C04  C02  123.84  3.000
 LRW  H2   C05  C06  114.64  3.000
 LRW  H2   C05  C04  119.12  3.000
 LRW  C06  C05  C04  126.23  3.000
 LRW  C11  C06  C07  118.66  3.000
 LRW  C11  C06  C05  117.98  3.000
 LRW  C07  C06  C05  123.36  3.000
 LRW  H3   C07  C08  118.97  3.000
 LRW  H3   C07  C06  120.55  3.000
 LRW  C08  C07  C06  120.47  3.000
 LRW  H4   C08  C09  119.52  3.000
 LRW  H4   C08  C07  119.92  3.000
 LRW  C09  C08  C07  120.56  3.000
 LRW  H5   C09  C08  119.32  3.000
 LRW  H5   C09  C10  121.23  3.000
 LRW  C08  C09  C10  119.45  3.000
 LRW  H6   C11  C06  118.68  3.000
 LRW  H6   C11  C10  120.57  3.000
 LRW  C06  C11  C10  120.74  3.000
 LRW  F15  C12  F14  106.53  3.000
 LRW  F15  C12  F13  107.11  3.000
 LRW  F14  C12  F13  106.84  3.000
 LRW  F15  C12  C10  112.02  3.000
 LRW  F14  C12  C10  111.50  3.000
 LRW  F13  C12  C10  112.48  3.000
 LRW  H7   O03  C02  109.88  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  CONST_15  H7   O03  C02  C04   180.00   0.0  0
 LRW  Var_01    C07  C06  C05  C04    -1.55  30.0  2
 LRW  Var_02    F13  C12  C10  C09    22.55  30.0  2
 LRW  Var_03    C06  C05  C04  C02  -179.78   0.0  2
 LRW  Var_04    O01  C02  C04  C05  -179.21  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-2  H7   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

