# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:43:28 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (~{E})-3-(4-methoxyphenyl)but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)\C(C)=C\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
 5O6  5O6  '(~{E})-3-(4-methoxyphenyl)but-2-enoic acid'  ligand  26  14  .  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_5O6
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
 5O6  C01  C  CH3   0  -0.438  -5.0655   0.2783  -0.5070
 5O6  O02  O  O2    0  -0.465  -4.1201  -0.6833  -0.0782
 5O6  C03  C  CR6   0   0.380  -2.8231  -0.3408  -0.0434
 5O6  C04  C  CR16  0  -0.327  -1.9348  -1.3209   0.4095
 5O6  C05  C  CR16  0  -0.284  -0.5829  -1.0587   0.4772
 5O6  C06  C  CR6   0   0.053  -0.0606   0.1874   0.1087
 5O6  C07  C  C     0   0.137   1.3861   0.4710   0.1576
 5O6  C08  C  CH3   0  -0.741   1.7934   1.8815   0.4753
 5O6  C09  C  C1    0  -0.446   2.2536  -0.5287  -0.0970
 5O6  C10  C  C     0   0.523   3.7130  -0.4136  -0.0916
 5O6  O11  O  OH1   0  -0.610   4.2832  -1.6082  -0.2711
 5O6  O12  O  O     0  -0.454   4.3667   0.5977   0.0425
 5O6  C13  C  CR16  0  -0.280  -0.9629   1.1577  -0.3238
 5O6  C14  C  CR16  0  -0.367  -2.3244   0.9060  -0.4143
 5O6  H1   H  HCH3  0   0.262  -6.0402  -0.1987  -0.4442
 5O6  H2   H  HCH3  0   0.231  -5.0637   1.1640   0.1331
 5O6  H3   H  HCH3  0   0.231  -4.8916   0.5886  -1.5402
 5O6  H4   H  HCR6  0   0.267  -2.3177  -2.2853   0.7187
 5O6  H5   H  HCR6  0   0.260   0.0746  -1.8322   0.8531
 5O6  H6   H  HCH3  0   0.268   2.6489   1.9112   1.1439
 5O6  H7   H  HCH3  0   0.260   2.0806   2.4172  -0.4317
 5O6  H8   H  HCH3  0   0.245   0.9787   2.4303   0.9414
 5O6  H9   H  H     0   0.267   1.8676  -1.5087  -0.3484
 5O6  H10  H  HOH1  0   0.478   5.2462  -1.5102  -0.2713
 5O6  H11  H  HCR6  0   0.267  -0.6072   2.1351  -0.6238
 5O6  H12  H  HCR6  0   0.283  -2.9742   1.6930  -0.7722

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
 5O6  C14  C13  aromatic  1.388  0.020  1.388
 5O6  C14  C03  aromatic  1.393  0.020  1.393
 5O6  O02  C03  single    1.342  0.020  1.342
 5O6  O02  C01  single    1.415  0.020  1.415
 5O6  C13  C06  aromatic  1.394  0.020  1.394
 5O6  C03  C04  aromatic  1.398  0.020  1.398
 5O6  C06  C07  single    1.475  0.020  1.475
 5O6  C06  C05  aromatic  1.401  0.020  1.401
 5O6  C04  C05  aromatic  1.379  0.020  1.379
 5O6  C07  C08  single    1.502  0.020  1.502
 5O6  C07  C09  double    1.348  0.020  1.348
 5O6  C09  C10  single    1.464  0.020  1.464
 5O6  O12  C10  double    1.212  0.020  1.212
 5O6  C10  O11  single    1.336  0.020  1.336
 5O6  C01  H1   single    0.970  0.020  1.090
 5O6  C01  H2   single    0.970  0.020  1.090
 5O6  C01  H3   single    0.970  0.020  1.090
 5O6  C04  H4   single    0.930  0.020  1.080
 5O6  C05  H5   single    0.930  0.020  1.080
 5O6  C08  H6   single    0.970  0.020  1.090
 5O6  C08  H7   single    0.970  0.020  1.090
 5O6  C08  H8   single    0.970  0.020  1.090
 5O6  C09  H9   single    0.930  0.020  1.080
 5O6  O11  H10  single    0.850  0.020  0.980
 5O6  C13  H11  single    0.930  0.020  1.080
 5O6  C14  H12  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
 5O6  H3   C01  H2   108.86  3.000
 5O6  H3   C01  H1   108.79  3.000
 5O6  H2   C01  H1   108.86  3.000
 5O6  H3   C01  O02  111.91  3.000
 5O6  H2   C01  O02  111.85  3.000
 5O6  H1   C01  O02  106.46  3.000
 5O6  C03  O02  C01  118.69  3.000
 5O6  C14  C03  C04  119.09  3.000
 5O6  C04  C03  O02  116.33  3.000
 5O6  C14  C03  O02  124.58  3.000
 5O6  H4   C04  C05  120.14  3.000
 5O6  H4   C04  C03  119.49  3.000
 5O6  C05  C04  C03  120.37  3.000
 5O6  H5   C05  C06  120.04  3.000
 5O6  H5   C05  C04  118.47  3.000
 5O6  C06  C05  C04  121.47  3.000
 5O6  C13  C06  C07  120.76  3.000
 5O6  C07  C06  C05  121.88  3.000
 5O6  C13  C06  C05  117.36  3.000
 5O6  C09  C07  C08  124.18  3.000
 5O6  C09  C07  C06  118.85  3.000
 5O6  C08  C07  C06  116.97  3.000
 5O6  H8   C08  H7   107.79  3.000
 5O6  H8   C08  H6   108.20  3.000
 5O6  H7   C08  H6   106.90  3.000
 5O6  H8   C08  C07  111.19  3.000
 5O6  H7   C08  C07  110.88  3.000
 5O6  H6   C08  C07  111.68  3.000
 5O6  H9   C09  C10  115.30  3.000
 5O6  H9   C09  C07  119.05  3.000
 5O6  C10  C09  C07  125.64  3.000
 5O6  O12  C10  O11  122.07  3.000
 5O6  O11  C10  C09  110.78  3.000
 5O6  O12  C10  C09  127.14  3.000
 5O6  H10  O11  C10  109.52  3.000
 5O6  H11  C13  C14  117.91  3.000
 5O6  H11  C13  C06  120.12  3.000
 5O6  C14  C13  C06  121.95  3.000
 5O6  H12  C14  C13  118.63  3.000
 5O6  H12  C14  C03  121.62  3.000
 5O6  C13  C14  C03  119.75  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
 5O6  CONST_01  C06  C13  C14  C03     0.00   0.0  0
 5O6  CONST_02  C06  C05  C04  C03     0.00   0.0  0
 5O6  CONST_03  C13  C14  C03  C04     0.00   0.0  0
 5O6  CONST_04  C13  C06  C05  C04     0.00   0.0  0
 5O6  CONST_05  C14  C13  C06  C05     0.00   0.0  0
 5O6  CONST_06  C14  C03  C04  C05     0.00   0.0  0
 5O6  CONST_07  C13  C14  C03  O02   180.00   0.0  0
 5O6  CONST_08  C05  C04  C03  O02   180.00   0.0  0
 5O6  CONST_09  C07  C06  C05  C04   180.00   0.0  0
 5O6  CONST_10  C14  C13  C06  C07   180.00   0.0  0
 5O6  CONST_11  H11  C13  C14  C03   180.00   0.0  0
 5O6  CONST_12  H5   C05  C04  C03   180.00   0.0  0
 5O6  CONST_13  H12  C14  C03  C04   180.00   0.0  0
 5O6  CONST_14  H4   C04  C05  C06   180.00   0.0  0
 5O6  CONST_15  H10  O11  C10  C09   180.00   0.0  0
 5O6  Var_01    C14  C03  O02  C01    -0.60  30.0  2
 5O6  Var_02    C08  C07  C06  C05  -147.95  30.0  2
 5O6  Var_03    C10  C09  C07  C06   179.89   0.0  2
 5O6  Var_04    H1   C01  O02  C03  -179.18  30.0  3
 5O6  Var_05    H6   C08  C07  C06   139.59  30.0  3
 5O6  Var_06    O12  C10  C09  C07    -5.78  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
 5O6  plan-1  O02  0.020
 5O6  plan-1  C03  0.020
 5O6  plan-1  C04  0.020
 5O6  plan-1  C05  0.020
 5O6  plan-1  C06  0.020
 5O6  plan-1  C07  0.020
 5O6  plan-1  C13  0.020
 5O6  plan-1  C14  0.020
 5O6  plan-1  H4   0.020
 5O6  plan-1  H5   0.020
 5O6  plan-1  H11  0.020
 5O6  plan-1  H12  0.020
 5O6  plan-2  C09  0.020
 5O6  plan-2  C10  0.020
 5O6  plan-2  O11  0.020
 5O6  plan-2  O12  0.020
 5O6  plan-2  H10  0.020
 5O6  plan-3  C06  0.020
 5O6  plan-3  C07  0.020
 5O6  plan-3  C08  0.020
 5O6  plan-3  C09  0.020
 5O6  plan-3  C10  0.020
 5O6  plan-3  H9   0.020

