# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:22:47 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  19  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 PERFECT
;

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   0.404   4.4375  -0.2946  -0.0594
 YYZ  C1'   C   CR6    0   0.123   0.5454  -0.3935   0.0433
 YYZ  C2    C   C1     0  -0.440   2.9910   0.1413  -0.0062
 YYZ  C2'   C   CR16   0  -0.271  -0.3857  -1.4321   0.0291
 YYZ  C3    C   C1     0  -0.249   1.9713  -0.7191  -0.0016
 YYZ  C3'   C   CR6    0  -0.134  -1.7425  -1.1711   0.0613
 YYZ  C4'   C   CR6    0   0.466  -2.2366   0.1307   0.1101
 YYZ  C5'   C   CR6    0  -0.139  -1.2916   1.1608   0.1286
 YYZ  C6'   C   CR16   0  -0.283   0.0652   0.9157   0.0959
 YYZ  O2    O   O      0  -0.599   4.6759  -1.5179  -0.1059
 YYZ  O4'   O   OH1    0  -0.588  -3.5554   0.3197   0.1359
 YYZ  CL13  CL  CL     0  -0.094  -2.8740  -2.4754   0.0409
 YYZ  CL14  CL  CL     0  -0.099  -1.8710   2.7929   0.1934
 YYZ  O1    O   OC    -1  -0.615   5.2752   0.6311  -0.0526
 YYZ  H1    H   H      0   0.232   2.8135   1.2124   0.0284
 YYZ  H2    H   HCR6   0   0.281  -0.0470  -2.4594  -0.0107
 YYZ  H3    H   H      0   0.242   2.2026  -1.7795  -0.0399
 YYZ  H4    H   HCR6   0   0.283   0.7484   1.7542   0.1101
 YYZ  H5    H   HOH1   0   0.478  -3.7734   1.2610   0.1652

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    deloc     1.247  0.020  1.247
 YYZ  CL14  C5'   single    1.733  0.020  1.733
 YYZ  C6'   C5'   aromatic  1.379  0.020  1.379
 YYZ  C6'   C1'   aromatic  1.396  0.020  1.396
 YYZ  C1    C2    single    1.512  0.020  1.512
 YYZ  C3    C2    double    1.334  0.020  1.334
 YYZ  C3    C1'   single    1.463  0.020  1.463
 YYZ  C5'   C4'   aromatic  1.398  0.020  1.398
 YYZ  C1'   C2'   aromatic  1.395  0.020  1.395
 YYZ  C4'   O4'   single    1.332  0.020  1.332
 YYZ  C4'   C3'   aromatic  1.393  0.020  1.393
 YYZ  C2'   C3'   aromatic  1.382  0.020  1.382
 YYZ  C3'   CL13  single    1.727  0.020  1.727
 YYZ  C1    O1    deloc     1.249  0.020  1.249
 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

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   126.82  3.000
 YYZ  O1    C1   C2   115.34  3.000
 YYZ  O2    C1   C2   117.84  3.000
 YYZ  C6'   C1'  C3   123.05  3.000
 YYZ  C3    C1'  C2'  118.97  3.000
 YYZ  C6'   C1'  C2'  117.98  3.000
 YYZ  H1    C2   C3   120.72  3.000
 YYZ  H1    C2   C1   116.22  3.000
 YYZ  C3    C2   C1   123.05  3.000
 YYZ  H2    C2'  C3'  119.16  3.000
 YYZ  H2    C2'  C1'  119.88  3.000
 YYZ  C3'   C2'  C1'  120.96  3.000
 YYZ  H3    C3   C2   117.83  3.000
 YYZ  H3    C3   C1'  115.21  3.000
 YYZ  C2    C3   C1'  126.96  3.000
 YYZ  CL13  C3'  C4'  118.28  3.000
 YYZ  CL13  C3'  C2'  120.02  3.000
 YYZ  C4'   C3'  C2'  121.70  3.000
 YYZ  O4'   C4'  C5'  124.35  3.000
 YYZ  O4'   C4'  C3'  118.96  3.000
 YYZ  C5'   C4'  C3'  116.69  3.000
 YYZ  CL14  C5'  C6'  119.81  3.000
 YYZ  C6'   C5'  C4'  122.26  3.000
 YYZ  CL14  C5'  C4'  117.93  3.000
 YYZ  H4    C6'  C5'  118.91  3.000
 YYZ  H4    C6'  C1'  120.69  3.000
 YYZ  C5'   C6'  C1'  120.41  3.000
 YYZ  H5    O4'  C4'  111.22  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  Var_01    C6'   C1'  C3   C2     -0.36  30.0  2
 YYZ  Var_02    C1'   C3   C2   C1   -179.78   0.0  2
 YYZ  Var_03    O2    C1   C2   C3      0.28  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
 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-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

