# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 15:41:27 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2E)-3-phenylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1ccccc1
#
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
 TCA  TCA  '(2E)-3-phenylprop-2-enoic acid'  ligand  19  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TCA
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
 TCA  C1   C  C     0   0.535  -0.0814   0.0236   2.9469
 TCA  O    O  O     0  -0.451  -1.2390   0.0432   3.2992
 TCA  OXT  O  OH1   0  -0.603   0.9374   0.0118   3.8021
 TCA  C2   C  C1    0  -0.417   0.3862   0.0095   1.5529
 TCA  C3   C  C1    0  -0.212  -0.4896   0.0201   0.5417
 TCA  C31  C  CR6   0   0.144  -0.1757   0.0069  -0.8828
 TCA  C32  C  CR16  0  -0.301  -1.2318   0.0208  -1.7973
 TCA  C33  C  CR16  0  -0.240  -0.9904   0.0084  -3.1631
 TCA  C34  C  CR16  0  -0.257   0.3139  -0.0184  -3.6355
 TCA  C35  C  CR16  0  -0.233   1.3754  -0.0324  -2.7354
 TCA  C36  C  CR16  0  -0.311   1.1345  -0.0198  -1.3730
 TCA  HXT  H  HOH1  0   0.481   0.6059   0.0206   4.7121
 TCA  H2   H  H     0   0.282   1.4564  -0.0100   1.3885
 TCA  H3   H  H     0   0.270  -1.5484   0.0400   0.7824
 TCA  H32  H  HCR6  0   0.262  -2.2519   0.0419  -1.4329
 TCA  H33  H  HCR6  0   0.264  -1.8204   0.0197  -3.8569
 TCA  H34  H  HCR6  0   0.265   0.5054  -0.0282  -4.7005
 TCA  H35  H  HCR6  0   0.264   2.3943  -0.0533  -3.0997
 TCA  H36  H  HCR6  0   0.260   1.9737  -0.0304  -0.6891

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
 TCA  C1   O    double    1.210  0.020  1.210
 TCA  C1   OXT  single    1.330  0.020  1.330
 TCA  C1   C2   single    1.470  0.020  1.470
 TCA  OXT  HXT  single    0.850  0.020  0.980
 TCA  C2   C3   double    1.338  0.020  1.338
 TCA  C2   H2   single    0.930  0.020  1.080
 TCA  C3   C31  single    1.459  0.020  1.459
 TCA  C3   H3   single    0.930  0.020  1.080
 TCA  C31  C32  aromatic  1.397  0.020  1.397
 TCA  C31  C36  aromatic  1.399  0.020  1.399
 TCA  C32  C33  aromatic  1.387  0.020  1.387
 TCA  C32  H32  single    0.930  0.020  1.080
 TCA  C33  C34  aromatic  1.387  0.020  1.387
 TCA  C33  H33  single    0.930  0.020  1.080
 TCA  C34  C35  aromatic  1.392  0.020  1.392
 TCA  C34  H34  single    0.930  0.020  1.080
 TCA  C35  C36  aromatic  1.384  0.020  1.384
 TCA  C35  H35  single    0.930  0.020  1.080
 TCA  C36  H36  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
 TCA  C2   C1   OXT  111.46  3.000
 TCA  C2   C1   O    125.47  3.000
 TCA  OXT  C1   O    123.07  3.000
 TCA  HXT  OXT  C1   109.99  3.000
 TCA  H2   C2   C3   122.16  3.000
 TCA  H2   C2   C1   117.28  3.000
 TCA  C3   C2   C1   120.55  3.000
 TCA  H3   C3   C31  115.24  3.000
 TCA  H3   C3   C2   118.09  3.000
 TCA  C31  C3   C2   126.67  3.000
 TCA  C36  C31  C32  118.60  3.000
 TCA  C36  C31  C3   122.95  3.000
 TCA  C32  C31  C3   118.45  3.000
 TCA  H32  C32  C33  119.68  3.000
 TCA  H32  C32  C31  119.46  3.000
 TCA  C33  C32  C31  120.86  3.000
 TCA  H33  C33  C34  120.21  3.000
 TCA  H33  C33  C32  119.86  3.000
 TCA  C34  C33  C32  119.93  3.000
 TCA  H34  C34  C35  120.09  3.000
 TCA  H34  C34  C33  120.11  3.000
 TCA  C35  C34  C33  119.80  3.000
 TCA  H35  C35  C36  119.71  3.000
 TCA  H35  C35  C34  120.04  3.000
 TCA  C36  C35  C34  120.26  3.000
 TCA  H36  C36  C35  119.15  3.000
 TCA  H36  C36  C31  120.31  3.000
 TCA  C35  C36  C31  120.54  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
 TCA  CONST_01  C34  C33  C32  C31     0.00   0.0  0
 TCA  CONST_02  C34  C35  C36  C31     0.00   0.0  0
 TCA  CONST_03  C35  C36  C31  C32     0.00   0.0  0
 TCA  CONST_04  C35  C34  C33  C32     0.00   0.0  0
 TCA  CONST_05  C36  C31  C32  C33     0.00   0.0  0
 TCA  CONST_06  C36  C35  C34  C33     0.00   0.0  0
 TCA  CONST_07  C33  C32  C31  C3    180.00   0.0  0
 TCA  CONST_08  C35  C36  C31  C3    180.00   0.0  0
 TCA  CONST_09  H33  C33  C32  C31   180.00   0.0  0
 TCA  CONST_10  H35  C35  C36  C31   180.00   0.0  0
 TCA  CONST_11  H36  C36  C31  C32   180.00   0.0  0
 TCA  CONST_12  H34  C34  C33  C32   180.00   0.0  0
 TCA  CONST_13  H32  C32  C33  C34   180.00   0.0  0
 TCA  CONST_14  HXT  OXT  C1   O       0.00   0.0  0
 TCA  Var_01    C32  C31  C3   C2    179.98  30.0  2
 TCA  Var_02    C31  C3   C2   C1   -179.92   0.0  2
 TCA  Var_03    C3   C2   C1   O       0.10  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
 TCA  plan-1  C3   0.020
 TCA  plan-1  C31  0.020
 TCA  plan-1  C32  0.020
 TCA  plan-1  C33  0.020
 TCA  plan-1  C34  0.020
 TCA  plan-1  C35  0.020
 TCA  plan-1  C36  0.020
 TCA  plan-1  H32  0.020
 TCA  plan-1  H33  0.020
 TCA  plan-1  H34  0.020
 TCA  plan-1  H35  0.020
 TCA  plan-1  H36  0.020
 TCA  plan-2  C1   0.020
 TCA  plan-2  O    0.020
 TCA  plan-2  OXT  0.020
 TCA  plan-2  C2   0.020
 TCA  plan-2  HXT  0.020
 TCA  plan-3  C1   0.020
 TCA  plan-3  C2   0.020
 TCA  plan-3  C3   0.020
 TCA  plan-3  C31  0.020
 TCA  plan-3  H2   0.020
 TCA  plan-3  H3   0.020

