# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun  3 23:32:31 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1cc(Cl)c(O)c(Cl)c1
#
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
 YYZ  YYZ  '(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid'  ligand  20  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_YYZ
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
 YYZ  C1    C   C     0   0.507   4.3852  -0.2975  -0.0439
 YYZ  C1'   C   CR6   0   0.087   0.5610  -0.3894  -0.0120
 YYZ  C2    C   C1    0  -0.392   2.9907   0.1699   0.0101
 YYZ  C2'   C   CR16  0  -0.207  -0.3577  -1.4392   0.0112
 YYZ  C3    C   C1    0  -0.285   1.9821  -0.7032  -0.0626
 YYZ  C3'   C   CR6   0  -0.123  -1.7136  -1.1905   0.0734
 YYZ  C4'   C   CR6   0   0.420  -2.2138   0.1114   0.1208
 YYZ  C5'   C   CR6   0  -0.141  -1.2795   1.1522   0.0931
 YYZ  C6'   C   CR16  0  -0.175   0.0764   0.9176   0.0237
 YYZ  O2    O   O     0  -0.381   4.7296  -1.4438  -0.1391
 YYZ  O4'   O   OH1   0  -0.664  -3.5270   0.2894   0.1932
 YYZ  CL13  CL  CL    0  -0.104  -2.8343  -2.4990   0.0945
 YYZ  CL14  CL  CL    0  -0.047  -1.8763   2.7769   0.1441
 YYZ  O1    O   OH1   0  -0.546   5.2432   0.7184   0.0359
 YYZ  H1    H   H     0   0.254   2.8253   1.2361   0.1054
 YYZ  H2    H   HCR6  0   0.303  -0.0094  -2.4629  -0.0223
 YYZ  H3    H   H     0   0.254   2.2217  -1.7566  -0.1660
 YYZ  H4    H   HCR6  0   0.284   0.7527   1.7615  -0.0051
 YYZ  H5    H   HOH1  0   0.468  -3.7611   1.2205   0.0975
 YYZ  H6    H   HOH1  0   0.487   6.1483   0.3826   0.0203

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
 YYZ  O2    C1    double    1.201  0.020  1.201
 YYZ  CL14  C5'   single    1.732  0.020  1.732
 YYZ  C6'   C5'   aromatic  1.378  0.020  1.378
 YYZ  C6'   C1'   aromatic  1.394  0.020  1.394
 YYZ  C1    C2    single    1.472  0.020  1.472
 YYZ  C3    C2    double    1.336  0.020  1.336
 YYZ  C3    C1'   single    1.456  0.020  1.456
 YYZ  C5'   C4'   aromatic  1.399  0.020  1.399
 YYZ  C1'   C2'   aromatic  1.395  0.020  1.395
 YYZ  C4'   O4'   single    1.327  0.020  1.327
 YYZ  C4'   C3'   aromatic  1.396  0.020  1.396
 YYZ  C2'   C3'   aromatic  1.380  0.020  1.380
 YYZ  C3'   CL13  single    1.723  0.020  1.723
 YYZ  C1    O1    single    1.332  0.020  1.332
 YYZ  C2    H1    single    0.930  0.020  1.080
 YYZ  C2'   H2    single    0.930  0.020  1.080
 YYZ  C3    H3    single    0.930  0.020  1.080
 YYZ  C6'   H4    single    0.930  0.020  1.080
 YYZ  O4'   H5    single    0.850  0.020  0.980
 YYZ  O1    H6    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
 YYZ  O1    C1   O2   123.24  3.000
 YYZ  O1    C1   C2   111.46  3.000
 YYZ  O2    C1   C2   125.30  3.000
 YYZ  C6'   C1'  C3   122.82  3.000
 YYZ  C3    C1'  C2'  118.75  3.000
 YYZ  C6'   C1'  C2'  118.42  3.000
 YYZ  H1    C2   C3   122.19  3.000
 YYZ  H1    C2   C1   117.42  3.000
 YYZ  C3    C2   C1   120.39  3.000
 YYZ  H2    C2'  C3'  119.22  3.000
 YYZ  H2    C2'  C1'  119.97  3.000
 YYZ  C3'   C2'  C1'  120.81  3.000
 YYZ  H3    C3   C2   118.22  3.000
 YYZ  H3    C3   C1'  115.34  3.000
 YYZ  C2    C3   C1'  126.44  3.000
 YYZ  CL13  C3'  C4'  118.36  3.000
 YYZ  CL13  C3'  C2'  120.19  3.000
 YYZ  C4'   C3'  C2'  121.45  3.000
 YYZ  O4'   C4'  C5'  124.21  3.000
 YYZ  O4'   C4'  C3'  118.79  3.000
 YYZ  C5'   C4'  C3'  117.01  3.000
 YYZ  CL14  C5'  C6'  120.03  3.000
 YYZ  C6'   C5'  C4'  122.11  3.000
 YYZ  CL14  C5'  C4'  117.86  3.000
 YYZ  H4    C6'  C5'  118.93  3.000
 YYZ  H4    C6'  C1'  120.87  3.000
 YYZ  C5'   C6'  C1'  120.19  3.000
 YYZ  H5    O4'  C4'  111.35  3.000
 YYZ  H6    O1   C1   109.72  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
 YYZ  CONST_01  C4'   C5'  C6'  C1'    0.00   0.0  0
 YYZ  CONST_02  C4'   C3'  C2'  C1'    0.00   0.0  0
 YYZ  CONST_03  C5'   C6'  C1'  C2'    0.00   0.0  0
 YYZ  CONST_04  C5'   C4'  C3'  C2'    0.00   0.0  0
 YYZ  CONST_05  C6'   C5'  C4'  C3'    0.00   0.0  0
 YYZ  CONST_06  C6'   C1'  C2'  C3'    0.00   0.0  0
 YYZ  CONST_07  CL14  C5'  C6'  C1'  180.00   0.0  0
 YYZ  CONST_08  CL13  C3'  C2'  C1'  180.00   0.0  0
 YYZ  CONST_09  O4'   C4'  C3'  C2'  180.00   0.0  0
 YYZ  CONST_10  C5'   C6'  C1'  C3   180.00   0.0  0
 YYZ  CONST_11  C3'   C2'  C1'  C3   180.00   0.0  0
 YYZ  CONST_12  CL14  C5'  C4'  C3'  180.00   0.0  0
 YYZ  CONST_13  CL13  C3'  C4'  C5'  180.00   0.0  0
 YYZ  CONST_14  O4'   C4'  C5'  C6'  180.00   0.0  0
 YYZ  CONST_15  H4    C6'  C1'  C2'  180.00   0.0  0
 YYZ  CONST_16  H2    C2'  C3'  C4'  180.00   0.0  0
 YYZ  CONST_17  H6    O1   C1   C2   180.00   0.0  0
 YYZ  Var_01    C6'   C1'  C3   C2     4.90  30.0  2
 YYZ  Var_02    C1'   C3   C2   C1   179.48   0.0  2
 YYZ  Var_03    O2    C1   C2   C3    -0.77  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
 YYZ  plan-1  C1'   0.020
 YYZ  plan-1  C2'   0.020
 YYZ  plan-1  C3    0.020
 YYZ  plan-1  C3'   0.020
 YYZ  plan-1  C4'   0.020
 YYZ  plan-1  C5'   0.020
 YYZ  plan-1  C6'   0.020
 YYZ  plan-1  O4'   0.020
 YYZ  plan-1  CL13  0.020
 YYZ  plan-1  CL14  0.020
 YYZ  plan-1  H2    0.020
 YYZ  plan-1  H4    0.020
 YYZ  plan-2  C1    0.020
 YYZ  plan-2  C2    0.020
 YYZ  plan-2  O2    0.020
 YYZ  plan-2  O1    0.020
 YYZ  plan-2  H6    0.020
 YYZ  plan-3  C1    0.020
 YYZ  plan-3  C1'   0.020
 YYZ  plan-3  C2    0.020
 YYZ  plan-3  C3    0.020
 YYZ  plan-3  H1    0.020
 YYZ  plan-3  H3    0.020

