# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:40:19 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (2E)-2-methyl-3-phenylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=C/c1ccccc1)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
 4LV  4LV  '(2E)-2-methyl-3-phenylprop-2-enoic acid'  ligand  22  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4LV
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
 4LV  C1   C  CH3   0  -0.737   1.2781   1.6539   0.6212
 4LV  OXT  O  OH1   0  -0.595   3.7230   0.5523   0.2060
 4LV  C    C  C     0   0.532   2.7662  -0.3395  -0.0223
 4LV  O    O  O     0  -0.449   3.0061  -1.4825  -0.3387
 4LV  CA   C  C     0  -0.080   1.4037   0.2384   0.1442
 4LV  CB   C  C1    0  -0.258   0.3812  -0.5874  -0.1287
 4LV  CG   C  CR6   0   0.104  -1.0522  -0.2932  -0.1025
 4LV  CD2  C  CR16  0  -0.306  -1.5928   0.9220  -0.5319
 4LV  CE2  C  CR16  0  -0.240  -2.9630   1.1358  -0.4995
 4LV  CZ   C  CR16  0  -0.260  -3.8174   0.1437  -0.0361
 4LV  CE1  C  CR16  0  -0.241  -3.2945  -1.0761   0.3752
 4LV  CD1  C  CR16  0  -0.295  -1.9272  -1.2955   0.3285
 4LV  H1   H  HCH3  0   0.253   1.4931   2.3735  -0.1717
 4LV  H2   H  HCH3  0   0.251   0.2754   1.8587   0.9886
 4LV  H3   H  HCH3  0   0.257   1.9721   1.8591   1.4353
 4LV  H4   H  HOH1  0   0.483   4.5909   0.1384   0.0891
 4LV  H5   H  H     0   0.270   0.6255  -1.6139  -0.3826
 4LV  H6   H  HCR6  0   0.269  -0.9481   1.6964  -0.9259
 4LV  H7   H  HCR6  0   0.261  -3.3643   2.0792  -0.8459
 4LV  H8   H  HCR6  0   0.261  -4.8856   0.3160  -0.0083
 4LV  H9   H  HCR6  0   0.260  -3.9530  -1.8607   0.7249
 4LV  H10  H  HCR6  0   0.258  -1.5276  -2.2526   0.6414

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
 4LV  O    C    double    1.210  0.020  1.210
 4LV  OXT  C    single    1.328  0.020  1.328
 4LV  C    CA   single    1.489  0.020  1.489
 4LV  C1   CA   single    1.499  0.020  1.499
 4LV  CA   CB   double    1.342  0.020  1.342
 4LV  CB   CG   single    1.464  0.020  1.464
 4LV  CD2  CE2  aromatic  1.387  0.020  1.387
 4LV  CD2  CG   aromatic  1.398  0.020  1.398
 4LV  CE2  CZ   aromatic  1.389  0.020  1.389
 4LV  CG   CD1  aromatic  1.399  0.020  1.399
 4LV  CZ   CE1  aromatic  1.389  0.020  1.389
 4LV  CD1  CE1  aromatic  1.386  0.020  1.386
 4LV  C1   H1   single    0.970  0.020  1.090
 4LV  C1   H2   single    0.970  0.020  1.090
 4LV  C1   H3   single    0.970  0.020  1.090
 4LV  OXT  H4   single    0.850  0.020  0.980
 4LV  CB   H5   single    0.930  0.020  1.080
 4LV  CD2  H6   single    0.930  0.020  1.080
 4LV  CE2  H7   single    0.930  0.020  1.080
 4LV  CZ   H8   single    0.930  0.020  1.080
 4LV  CE1  H9   single    0.930  0.020  1.080
 4LV  CD1  H10  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
 4LV  H3   C1   H2   107.43  3.000
 4LV  H3   C1   H1   107.04  3.000
 4LV  H2   C1   H1   107.63  3.000
 4LV  H3   C1   CA   111.24  3.000
 4LV  H2   C1   CA   111.26  3.000
 4LV  H1   C1   CA   112.00  3.000
 4LV  H4   OXT  C    109.75  3.000
 4LV  CA   C    O    125.25  3.000
 4LV  CA   C    OXT  112.29  3.000
 4LV  O    C    OXT  122.45  3.000
 4LV  CB   CA   C    115.81  3.000
 4LV  CB   CA   C1   125.58  3.000
 4LV  C    CA   C1   118.60  3.000
 4LV  H5   CB   CG   114.51  3.000
 4LV  H5   CB   CA   117.26  3.000
 4LV  CG   CB   CA   128.22  3.000
 4LV  CD1  CG   CD2  118.41  3.000
 4LV  CD1  CG   CB   118.31  3.000
 4LV  CD2  CG   CB   123.24  3.000
 4LV  H6   CD2  CE2  119.13  3.000
 4LV  H6   CD2  CG   120.25  3.000
 4LV  CE2  CD2  CG   120.59  3.000
 4LV  H7   CE2  CZ   120.09  3.000
 4LV  H7   CE2  CD2  119.55  3.000
 4LV  CZ   CE2  CD2  120.36  3.000
 4LV  H8   CZ   CE1  120.24  3.000
 4LV  H8   CZ   CE2  120.13  3.000
 4LV  CE1  CZ   CE2  119.63  3.000
 4LV  H9   CE1  CD1  119.76  3.000
 4LV  H9   CE1  CZ   120.21  3.000
 4LV  CD1  CE1  CZ   120.03  3.000
 4LV  H10  CD1  CE1  119.62  3.000
 4LV  H10  CD1  CG   119.43  3.000
 4LV  CE1  CD1  CG   120.95  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
 4LV  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 4LV  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 4LV  CONST_03  CE1  CZ   CE2  CD2    0.00   0.0  0
 4LV  CONST_04  CE1  CD1  CG   CD2    0.00   0.0  0
 4LV  CONST_05  CD1  CG   CD2  CE2    0.00   0.0  0
 4LV  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 4LV  CONST_07  CE2  CD2  CG   CB   180.00   0.0  0
 4LV  CONST_08  CE1  CD1  CG   CB   180.00   0.0  0
 4LV  CONST_09  H7   CE2  CD2  CG   180.00   0.0  0
 4LV  CONST_10  H9   CE1  CD1  CG   180.00   0.0  0
 4LV  CONST_11  H8   CZ   CE2  CD2  180.00   0.0  0
 4LV  CONST_12  H10  CD1  CG   CD2  180.00   0.0  0
 4LV  CONST_13  H6   CD2  CE2  CZ   180.00   0.0  0
 4LV  CONST_14  H4   OXT  C    O      0.00   0.0  0
 4LV  Var_01    CD2  CG   CB   CA    38.12  30.0  2
 4LV  Var_02    CG   CB   CA   C1     3.77   0.0  2
 4LV  Var_03    O    C    CA   C1   176.39  30.0  2
 4LV  Var_04    H1   C1   CA   C     76.87  30.0  3

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
 4LV  plan-1  CB   0.020
 4LV  plan-1  CG   0.020
 4LV  plan-1  CD2  0.020
 4LV  plan-1  CE2  0.020
 4LV  plan-1  CZ   0.020
 4LV  plan-1  CE1  0.020
 4LV  plan-1  CD1  0.020
 4LV  plan-1  H6   0.020
 4LV  plan-1  H7   0.020
 4LV  plan-1  H8   0.020
 4LV  plan-1  H9   0.020
 4LV  plan-1  H10  0.020
 4LV  plan-2  OXT  0.020
 4LV  plan-2  C    0.020
 4LV  plan-2  O    0.020
 4LV  plan-2  CA   0.020
 4LV  plan-2  H4   0.020
 4LV  plan-3  C1   0.020
 4LV  plan-3  C    0.020
 4LV  plan-3  CA   0.020
 4LV  plan-3  CB   0.020
 4LV  plan-3  CG   0.020
 4LV  plan-3  H5   0.020

