# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 07:59:25 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1ccc(O)c(O)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
 DHC  DHC  '(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid'  ligand  21  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DHC
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
 DHC  C1   C  C     0   0.533   5.5705  -2.6759  -1.9583
 DHC  O1   O  O     0  -0.456   6.4147  -3.2412  -1.2992
 DHC  C2   C  C1    0  -0.429   4.3571  -2.0405  -1.4308
 DHC  C3   C  C1    0  -0.212   4.0998  -2.0545  -0.1158
 DHC  C1'  C  CR6   0   0.139   2.9484  -1.4749   0.5573
 DHC  C2'  C  CR16  0  -0.397   2.8502  -1.6266   1.9452
 DHC  C3'  C  CR6   0   0.310   1.7819  -1.1096   2.6542
 DHC  C4'  C  CR6   0   0.259   0.7758  -0.4167   1.9662
 DHC  C5'  C  CR16  0  -0.350   0.8671  -0.2582   0.5891
 DHC  C6'  C  CR16  0  -0.323   1.9399  -0.7796  -0.1116
 DHC  O4'  O  OH1   0  -0.633  -0.2363   0.0598   2.7150
 DHC  O3'  O  OH1   0  -0.632   1.7342  -1.2858   3.9902
 DHC  O2   O  OH1   0  -0.606   5.6462  -2.5610  -3.2826
 DHC  HC2  H  H     0   0.277   3.6911  -1.5689  -2.1428
 DHC  HC3  H  H     0   0.268   4.8150  -2.5500   0.5340
 DHC  H2'  H  HCR6  0   0.270   3.6239  -2.1601   2.4854
 DHC  H5'  H  HCR6  0   0.282   0.0871   0.2785   0.0615
 DHC  H6'  H  HCR6  0   0.260   1.9797  -0.6358  -1.1829
 DHC  H4'  H  HOH1  0   0.487  -0.8794   0.5325   2.1744
 DHC  H3'  H  HOH1  0   0.475   0.9473  -0.8700   4.3616
 DHC  HO2  H  HOH1  0   0.479   6.4557  -2.9845  -3.6037

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
 DHC  C1   O1   double    1.211  0.020  1.211
 DHC  C1   C2   single    1.468  0.020  1.468
 DHC  C1   O2   single    1.331  0.020  1.331
 DHC  C2   C3   double    1.340  0.020  1.340
 DHC  C2   HC2  single    0.930  0.020  1.080
 DHC  C3   C1'  single    1.454  0.020  1.454
 DHC  C3   HC3  single    0.930  0.020  1.080
 DHC  C1'  C2'  aromatic  1.400  0.020  1.400
 DHC  C1'  C6'  aromatic  1.396  0.020  1.396
 DHC  C2'  C3'  aromatic  1.383  0.020  1.383
 DHC  C2'  H2'  single    0.930  0.020  1.080
 DHC  C3'  C4'  aromatic  1.402  0.020  1.402
 DHC  C3'  O3'  single    1.348  0.020  1.348
 DHC  C4'  C5'  aromatic  1.389  0.020  1.389
 DHC  C4'  O4'  single    1.346  0.020  1.346
 DHC  C5'  C6'  aromatic  1.383  0.020  1.383
 DHC  C5'  H5'  single    0.930  0.020  1.080
 DHC  C6'  H6'  single    0.930  0.020  1.080
 DHC  O4'  H4'  single    0.850  0.020  0.980
 DHC  O3'  H3'  single    0.850  0.020  0.980
 DHC  O2   HO2  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
 DHC  O2   C1   C2   111.54  3.000
 DHC  O2   C1   O1   122.82  3.000
 DHC  C2   C1   O1   125.64  3.000
 DHC  HC2  C2   C3   122.11  3.000
 DHC  HC2  C2   C1   117.43  3.000
 DHC  C3   C2   C1   120.46  3.000
 DHC  HC3  C3   C1'  115.24  3.000
 DHC  HC3  C3   C2   117.74  3.000
 DHC  C1'  C3   C2   127.02  3.000
 DHC  C6'  C1'  C2'  118.59  3.000
 DHC  C6'  C1'  C3   123.29  3.000
 DHC  C2'  C1'  C3   118.12  3.000
 DHC  H2'  C2'  C3'  118.69  3.000
 DHC  H2'  C2'  C1'  119.83  3.000
 DHC  C3'  C2'  C1'  121.48  3.000
 DHC  O3'  C3'  C4'  121.69  3.000
 DHC  O3'  C3'  C2'  119.12  3.000
 DHC  C4'  C3'  C2'  119.19  3.000
 DHC  O4'  C4'  C5'  124.08  3.000
 DHC  O4'  C4'  C3'  116.20  3.000
 DHC  C5'  C4'  C3'  119.71  3.000
 DHC  H5'  C5'  C6'  119.87  3.000
 DHC  H5'  C5'  C4'  119.46  3.000
 DHC  C6'  C5'  C4'  120.67  3.000
 DHC  H6'  C6'  C5'  118.69  3.000
 DHC  H6'  C6'  C1'  120.95  3.000
 DHC  C5'  C6'  C1'  120.36  3.000
 DHC  H4'  O4'  C4'  111.30  3.000
 DHC  H3'  O3'  C3'  110.74  3.000
 DHC  HO2  O2   C1   109.85  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
 DHC  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 DHC  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 DHC  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 DHC  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 DHC  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 DHC  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 DHC  CONST_07  C3'  C2'  C1'  C3    180.00   0.0  0
 DHC  CONST_08  C5'  C6'  C1'  C3    180.00   0.0  0
 DHC  CONST_09  O3'  C3'  C2'  C1'   180.00   0.0  0
 DHC  CONST_10  O4'  C4'  C3'  C2'   180.00   0.0  0
 DHC  CONST_11  O3'  C3'  C4'  C5'   180.00   0.0  0
 DHC  CONST_12  O4'  C4'  C5'  C6'   180.00   0.0  0
 DHC  CONST_13  H5'  C5'  C6'  C1'   180.00   0.0  0
 DHC  CONST_14  H6'  C6'  C1'  C2'   180.00   0.0  0
 DHC  CONST_15  H2'  C2'  C3'  C4'   180.00   0.0  0
 DHC  CONST_16  HO2  O2   C1   O1      0.00   0.0  0
 DHC  Var_01    C2'  C1'  C3   C2    178.51  30.0  2
 DHC  Var_02    C1'  C3   C2   C1   -179.91   0.0  2
 DHC  Var_03    C3   C2   C1   O1     -0.18  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
 DHC  plan-1  C3   0.020
 DHC  plan-1  C1'  0.020
 DHC  plan-1  C2'  0.020
 DHC  plan-1  C3'  0.020
 DHC  plan-1  C4'  0.020
 DHC  plan-1  C5'  0.020
 DHC  plan-1  C6'  0.020
 DHC  plan-1  O4'  0.020
 DHC  plan-1  O3'  0.020
 DHC  plan-1  H2'  0.020
 DHC  plan-1  H5'  0.020
 DHC  plan-1  H6'  0.020
 DHC  plan-2  C1   0.020
 DHC  plan-2  O1   0.020
 DHC  plan-2  C2   0.020
 DHC  plan-2  O2   0.020
 DHC  plan-2  HO2  0.020
 DHC  plan-3  C1   0.020
 DHC  plan-3  C2   0.020
 DHC  plan-3  C3   0.020
 DHC  plan-3  C1'  0.020
 DHC  plan-3  HC2  0.020
 DHC  plan-3  HC3  0.020

