# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:21:33 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  20  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 PERFECT
;

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  -0.440   0.5908  -0.1138   2.1566
 SN1  CB2  C  C1     0  -0.228  -0.3095   0.0017   1.1751
 SN1  CG   C  CR6    0   0.000  -0.0527  -0.0705  -0.2626
 SN1  CD1  C  CR6    0   0.347  -1.1171  -0.1696  -1.1771
 SN1  CE1  C  CR16   0  -0.471  -0.8881  -0.2340  -2.5469
 SN1  CD2  C  CR16   0  -0.301   1.2355  -0.0348  -0.8006
 SN1  CE2  C  CR16   0  -0.393   1.4846  -0.0988  -2.1584
 SN1  CZ   C  CR6    0   0.359   0.4100  -0.1996  -3.0413
 SN1  OH1  O  OH1    0  -0.629   0.5693  -0.2622  -4.3756
 SN1  OH2  O  OH1    0  -0.625  -2.3682  -0.2074  -0.6822
 SN1  C2   C  C      0   0.398   0.2294   0.0023   3.6173
 SN1  O2   O  O      0  -0.605  -0.9657   0.2119   3.9120
 SN1  O1   O  OC    -1  -0.622   1.1800  -0.1241   4.4190
 SN1  HA2  H  H      0   0.221   1.6375  -0.3029   1.9347
 SN1  HB2  H  H      0   0.235  -1.3369   0.1701   1.4769
 SN1  HE1  H  HCR6   0   0.275  -1.7216  -0.3124  -3.2367
 SN1  HD2  H  HCR6   0   0.256   2.0806   0.0569  -0.1299
 SN1  HE2  H  HCR6   0   0.268   2.5026  -0.0624  -2.5282
 SN1  HH1  H  HOH1   0   0.476   1.5057  -0.2339  -4.6018
 SN1  HH2  H  HOH1   0   0.478  -3.0125  -0.2677  -1.3963

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    1.337  0.020  1.337
 SN1  CA2  C2   single    1.509  0.020  1.509
 SN1  CA2  HA2  single    0.930  0.020  1.080
 SN1  CB2  CG   single    1.462  0.020  1.462
 SN1  CB2  HB2  single    0.930  0.020  1.080
 SN1  CG   CD1  aromatic  1.407  0.020  1.407
 SN1  CG   CD2  aromatic  1.397  0.020  1.397
 SN1  CD1  CE1  aromatic  1.390  0.020  1.390
 SN1  CD1  OH2  single    1.346  0.020  1.346
 SN1  CE1  CZ   aromatic  1.389  0.020  1.389
 SN1  CE1  HE1  single    0.930  0.020  1.080
 SN1  CD2  CE2  aromatic  1.382  0.020  1.382
 SN1  CD2  HD2  single    0.930  0.020  1.080
 SN1  CE2  CZ   aromatic  1.394  0.020  1.394
 SN1  CE2  HE2  single    0.930  0.020  1.080
 SN1  CZ   OH1  single    1.345  0.020  1.345
 SN1  OH1  HH1  single    0.850  0.020  0.980
 SN1  OH2  HH2  single    0.850  0.020  0.980
 SN1  C2   O2   deloc     1.249  0.020  1.249
 SN1  C2   O1   deloc     1.250  0.020  1.250

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   116.22  3.000
 SN1  HA2  CA2  CB2  120.92  3.000
 SN1  C2   CA2  CB2  122.86  3.000
 SN1  HB2  CB2  CG   116.61  3.000
 SN1  HB2  CB2  CA2  116.57  3.000
 SN1  CG   CB2  CA2  126.82  3.000
 SN1  CD2  CG   CD1  116.70  3.000
 SN1  CD2  CG   CB2  122.65  3.000
 SN1  CD1  CG   CB2  120.65  3.000
 SN1  OH2  CD1  CE1  120.94  3.000
 SN1  OH2  CD1  CG   117.79  3.000
 SN1  CE1  CD1  CG   121.27  3.000
 SN1  HE1  CE1  CZ   119.56  3.000
 SN1  HE1  CE1  CD1  120.22  3.000
 SN1  CZ   CE1  CD1  120.22  3.000
 SN1  HD2  CD2  CE2  118.16  3.000
 SN1  HD2  CD2  CG   118.91  3.000
 SN1  CE2  CD2  CG   122.93  3.000
 SN1  HE2  CE2  CZ   120.68  3.000
 SN1  HE2  CE2  CD2  120.20  3.000
 SN1  CZ   CE2  CD2  119.11  3.000
 SN1  OH1  CZ   CE2  122.69  3.000
 SN1  OH1  CZ   CE1  117.55  3.000
 SN1  CE2  CZ   CE1  119.76  3.000
 SN1  HH1  OH1  CZ   110.27  3.000
 SN1  HH2  OH2  CD1  110.53  3.000
 SN1  O1   C2   O2   126.41  3.000
 SN1  O1   C2   CA2  115.52  3.000
 SN1  O2   C2   CA2  118.07  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  Var_01    CD1  CG   CB2  CA2  168.64  30.0  2
 SN1  Var_02    C2   CA2  CB2  CG   178.78   0.0  2
 SN1  Var_03    O2   C2   CA2  CB2    0.19  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-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

