# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 08:16:48 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1ccc(O)cc1O
#
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
 SN1  SN1  '(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid'  ligand  21  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SN1
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
 SN1  CA2  C  C1    0  -0.406   0.5120  -0.0374   2.0820
 SN1  CB2  C  C1    0  -0.188  -0.3535   0.0060   1.0570
 SN1  CG   C  CR6   0   0.025  -0.0298  -0.0558  -0.3551
 SN1  CD1  C  CR6   0   0.335  -1.0331  -0.1845  -1.3357
 SN1  CE1  C  CR16  0  -0.444  -0.7068  -0.2035  -2.6893
 SN1  CD2  C  CR16  0  -0.276   1.2968   0.0355  -0.8078
 SN1  CE2  C  CR16  0  -0.316   1.6328   0.0139  -2.1388
 SN1  CZ   C  CR6   0   0.392   0.6152  -0.1033  -3.0939
 SN1  OH1  O  OH1   0  -0.601   0.9765  -0.1171  -4.3833
 SN1  OH2  O  OH1   0  -0.599  -2.3415  -0.2977  -1.0588
 SN1  C2   C  C     0   0.541   0.0317   0.0609   3.4635
 SN1  O2   O  O     0  -0.456  -1.1226   0.2083   3.8016
 SN1  O1   O  OH1   0  -0.585   1.0328  -0.0345   4.3363
 SN1  HA2  H  H     0   0.253   1.5783  -0.1520   1.9351
 SN1  HB2  H  H     0   0.225  -1.3982   0.1174   1.3341
 SN1  HE1  H  HCR6  0   0.251  -1.5030  -0.3040  -3.4186
 SN1  HD2  H  HCR6  0   0.237   2.0931   0.1408  -0.0829
 SN1  HE2  H  HCR6  0   0.252   2.6655   0.0949  -2.4512
 SN1  HH1  H  HOH1  0   0.452   0.2053  -0.2017  -4.9564
 SN1  HH2  H  HOH1  0   0.460  -2.5109  -0.4111  -0.1183
 SN1  HO1  H  HOH1  0   0.449   0.6893   0.0271   5.2396

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
 SN1  CA2  CB2  double    1.342  0.020  1.342
 SN1  CA2  C2   single    1.466  0.020  1.466
 SN1  CA2  HA2  single    0.930  0.020  1.080
 SN1  CB2  CG   single    1.450  0.020  1.450
 SN1  CB2  HB2  single    0.930  0.020  1.080
 SN1  CG   CD1  aromatic  1.409  0.020  1.409
 SN1  CG   CD2  aromatic  1.405  0.020  1.405
 SN1  CD1  CE1  aromatic  1.392  0.020  1.392
 SN1  CD1  OH2  single    1.342  0.020  1.342
 SN1  CE1  CZ   aromatic  1.386  0.020  1.386
 SN1  CE1  HE1  single    0.930  0.020  1.080
 SN1  CD2  CE2  aromatic  1.373  0.020  1.373
 SN1  CD2  HD2  single    0.930  0.020  1.080
 SN1  CE2  CZ   aromatic  1.401  0.020  1.401
 SN1  CE2  HE2  single    0.930  0.020  1.080
 SN1  CZ   OH1  single    1.339  0.020  1.339
 SN1  OH1  HH1  single    0.850  0.020  0.980
 SN1  OH2  HH2  single    0.850  0.020  0.980
 SN1  C2   O2   double    1.212  0.020  1.212
 SN1  C2   O1   single    1.332  0.020  1.332
 SN1  O1   HO1  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
 SN1  HA2  CA2  C2   117.24  3.000
 SN1  HA2  CA2  CB2  122.34  3.000
 SN1  C2   CA2  CB2  120.42  3.000
 SN1  HB2  CB2  CG   117.86  3.000
 SN1  HB2  CB2  CA2  115.38  3.000
 SN1  CG   CB2  CA2  126.76  3.000
 SN1  CD2  CG   CD1  117.01  3.000
 SN1  CD2  CG   CB2  121.46  3.000
 SN1  CD1  CG   CB2  121.52  3.000
 SN1  OH2  CD1  CE1  115.33  3.000
 SN1  OH2  CD1  CG   123.94  3.000
 SN1  CE1  CD1  CG   120.73  3.000
 SN1  HE1  CE1  CZ   120.71  3.000
 SN1  HE1  CE1  CD1  118.88  3.000
 SN1  CZ   CE1  CD1  120.41  3.000
 SN1  HD2  CD2  CE2  118.09  3.000
 SN1  HD2  CD2  CG   119.04  3.000
 SN1  CE2  CD2  CG   122.86  3.000
 SN1  HE2  CE2  CZ   120.19  3.000
 SN1  HE2  CE2  CD2  120.82  3.000
 SN1  CZ   CE2  CD2  118.99  3.000
 SN1  OH1  CZ   CE2  117.48  3.000
 SN1  OH1  CZ   CE1  122.52  3.000
 SN1  CE2  CZ   CE1  119.99  3.000
 SN1  HH1  OH1  CZ   110.93  3.000
 SN1  HH2  OH2  CD1  112.53  3.000
 SN1  O1   C2   O2   122.82  3.000
 SN1  O1   C2   CA2  111.51  3.000
 SN1  O2   C2   CA2  125.68  3.000
 SN1  HO1  O1   C2   109.89  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
 SN1  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 SN1  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 SN1  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 SN1  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 SN1  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 SN1  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 SN1  CONST_07  CE1  CD1  CG   CB2  180.00   0.0  0
 SN1  CONST_08  CE2  CD2  CG   CB2  180.00   0.0  0
 SN1  CONST_09  OH1  CZ   CE1  CD1  180.00   0.0  0
 SN1  CONST_10  OH2  CD1  CG   CD2  180.00   0.0  0
 SN1  CONST_11  OH1  CZ   CE2  CD2  180.00   0.0  0
 SN1  CONST_12  OH2  CD1  CE1  CZ   180.00   0.0  0
 SN1  CONST_13  HE1  CE1  CD1  CG   180.00   0.0  0
 SN1  CONST_14  HE2  CE2  CD2  CG   180.00   0.0  0
 SN1  CONST_15  HD2  CD2  CG   CD1  180.00   0.0  0
 SN1  CONST_16  HO1  O1   C2   CA2  180.00   0.0  0
 SN1  Var_01    CD1  CG   CB2  CA2  171.21  30.0  2
 SN1  Var_02    C2   CA2  CB2  CG   178.88   0.0  2
 SN1  Var_03    O2   C2   CA2  CB2   -1.42  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
 SN1  plan-1  CB2  0.020
 SN1  plan-1  CG   0.020
 SN1  plan-1  CD1  0.020
 SN1  plan-1  CE1  0.020
 SN1  plan-1  CD2  0.020
 SN1  plan-1  CE2  0.020
 SN1  plan-1  CZ   0.020
 SN1  plan-1  OH1  0.020
 SN1  plan-1  OH2  0.020
 SN1  plan-1  HE1  0.020
 SN1  plan-1  HD2  0.020
 SN1  plan-1  HE2  0.020
 SN1  plan-2  CA2  0.020
 SN1  plan-2  C2   0.020
 SN1  plan-2  O2   0.020
 SN1  plan-2  O1   0.020
 SN1  plan-2  HO1  0.020
 SN1  plan-3  CA2  0.020
 SN1  plan-3  CB2  0.020
 SN1  plan-3  CG   0.020
 SN1  plan-3  C2   0.020
 SN1  plan-3  HA2  0.020
 SN1  plan-3  HB2  0.020

