# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:15:03 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  20  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 PERFECT
;

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   0.401   5.5608  -2.7698  -2.0389
 DHC  O1   O  O      0  -0.603   6.3950  -3.2665  -1.2549
 DHC  C2   C  C1     0  -0.446   4.3271  -2.1300  -1.4470
 DHC  C3   C  C1     0  -0.250   4.0946  -2.0754  -0.1330
 DHC  C1'  C  C      0   0.146   2.9393  -1.4833   0.5425
 DHC  C2'  C  C1     0  -0.410   2.8470  -1.6042   1.9327
 DHC  C3'  C  C      0   0.308   1.7797  -1.0782   2.6404
 DHC  C4'  C  C      0   0.242   0.7649  -0.4041   1.9507
 DHC  C5'  C  C1     0  -0.350   0.8483  -0.2735   0.5717
 DHC  C6'  C  C1     0  -0.336   1.9208  -0.8041  -0.1268
 DHC  O4'  O  OH1    0  -0.642  -0.2484   0.0839   2.7001
 DHC  O3'  O  OH1    0  -0.636   1.7458  -1.2283   3.9821
 DHC  O2   O  OC    -1  -0.619   5.6352  -2.7423  -3.2857
 DHC  HC2  H  H      0   0.222   3.6166  -1.7070  -2.1521
 DHC  HC3  H  H      0   0.234   4.8365  -2.5221   0.5234
 DHC  H2'  H  H      0   0.260   3.6260  -2.1235   2.4801
 DHC  H5'  H  H      0   0.275   0.0636   0.2505   0.0374
 DHC  H6'  H  H      0   0.248   1.9541  -0.6782  -1.2008
 DHC  H4'  H  HOH1   0   0.483  -0.8930   0.5445   2.1518
 DHC  H3'  H  HOH1   0   0.472   0.9506  -0.8241   4.3482

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   deloc     1.248  0.020  1.248
 DHC  C1   C2   single    1.510  0.020  1.510
 DHC  C1   O2   deloc     1.249  0.020  1.249
 DHC  C2   C3   double    1.336  0.020  1.336
 DHC  C2   HC2  single    0.930  0.020  1.080
 DHC  C3   C1'  single    1.463  0.020  1.463
 DHC  C3   HC3  single    0.930  0.020  1.080
 DHC  C1'  C2'  aromatic  1.399  0.020  1.399
 DHC  C1'  C6'  aromatic  1.395  0.020  1.395
 DHC  C2'  C3'  aromatic  1.385  0.020  1.385
 DHC  C2'  H2'  single    0.930  0.020  1.080
 DHC  C3'  C4'  aromatic  1.400  0.020  1.400
 DHC  C3'  O3'  single    1.350  0.020  1.350
 DHC  C4'  C5'  aromatic  1.388  0.020  1.388
 DHC  C4'  O4'  single    1.351  0.020  1.351
 DHC  C5'  C6'  aromatic  1.386  0.020  1.386
 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

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   115.49  3.000
 DHC  O2   C1   O1   126.58  3.000
 DHC  C2   C1   O1   117.93  3.000
 DHC  HC2  C2   C3   120.57  3.000
 DHC  HC2  C2   C1   116.40  3.000
 DHC  C3   C2   C1   123.03  3.000
 DHC  HC3  C3   C1'  115.25  3.000
 DHC  HC3  C3   C2   117.30  3.000
 DHC  C1'  C3   C2   127.45  3.000
 DHC  C6'  C1'  C2'  118.08  3.000
 DHC  C6'  C1'  C3   123.50  3.000
 DHC  C2'  C1'  C3   118.42  3.000
 DHC  H2'  C2'  C3'  118.53  3.000
 DHC  H2'  C2'  C1'  119.72  3.000
 DHC  C3'  C2'  C1'  121.75  3.000
 DHC  O3'  C3'  C4'  121.65  3.000
 DHC  O3'  C3'  C2'  119.01  3.000
 DHC  C4'  C3'  C2'  119.34  3.000
 DHC  O4'  C4'  C5'  124.20  3.000
 DHC  O4'  C4'  C3'  116.37  3.000
 DHC  C5'  C4'  C3'  119.43  3.000
 DHC  H5'  C5'  C6'  119.79  3.000
 DHC  H5'  C5'  C4'  119.45  3.000
 DHC  C6'  C5'  C4'  120.76  3.000
 DHC  H6'  C6'  C5'  118.67  3.000
 DHC  H6'  C6'  C1'  120.69  3.000
 DHC  C5'  C6'  C1'  120.64  3.000
 DHC  H4'  O4'  C4'  111.02  3.000
 DHC  H3'  O3'  C3'  110.56  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  Var_01    C2'  C1'  C3   C2    176.11  30.0  2
 DHC  Var_02    C1'  C3   C2   C1   -179.98   0.0  2
 DHC  Var_03    C3   C2   C1   O1     -0.04  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-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

