# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:43:01 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(2-hydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\c1ccccc1O
#
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
 2HC  2HC  '(2E)-3-(2-hydroxyphenyl)prop-2-enoic acid'  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2HC
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
 2HC  CA   C  C1     0  -0.413  -0.4240   0.2038   1.6511
 2HC  C    C  C      0   0.402   0.0456   0.0517   3.0806
 2HC  OXT  O  OC     0  -0.615  -0.7590   0.4398   3.9525
 2HC  O    O  O     -1  -0.601   1.1769  -0.4372   3.2710
 2HC  CB   C  C1     0  -0.280   0.3228  -0.1396   0.5995
 2HC  CG   C  C      0   0.015  -0.0876  -0.0565  -0.8053
 2HC  CD1  C  C1     0  -0.308  -1.4260  -0.2048  -1.1831
 2HC  CE1  C  C1     0  -0.266  -1.8232  -0.1496  -2.5073
 2HC  CZ   C  C1     0  -0.255  -0.8667   0.0496  -3.4968
 2HC  CE2  C  C1     0  -0.333   0.4660   0.2016  -3.1555
 2HC  CD2  C  C      0   0.302   0.8597   0.1545  -1.8201
 2HC  OH   O  OH1    0  -0.623   2.1744   0.3309  -1.5711
 2HC  HA   H  H      0   0.229  -1.4150   0.6242   1.5025
 2HC  HB   H  H      0   0.242   1.3119  -0.5365   0.8179
 2HC  HD1  H  H      0   0.254  -2.1654  -0.3893  -0.4136
 2HC  HE1  H  H      0   0.253  -2.8657  -0.2764  -2.7667
 2HC  HZ   H  H      0   0.257  -1.1565   0.0877  -4.5390
 2HC  HE2  H  H      0   0.262   1.2145   0.3661  -3.9207
 2HC  HOH  H  HOH1   0   0.475   2.3445   0.4331  -0.6288

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
 2HC  CA   C    single    1.512  0.020  1.512
 2HC  CA   CB   double    1.335  0.020  1.335
 2HC  CA   HA   single    0.930  0.020  1.080
 2HC  C    OXT  deloc     1.248  0.020  1.248
 2HC  C    O    deloc     1.247  0.020  1.247
 2HC  CB   CG   single    1.466  0.020  1.466
 2HC  CB   HB   single    0.930  0.020  1.080
 2HC  CG   CD1  aromatic  1.399  0.020  1.399
 2HC  CG   CD2  aromatic  1.404  0.020  1.404
 2HC  CD1  CE1  aromatic  1.384  0.020  1.384
 2HC  CD1  HD1  single    0.930  0.020  1.080
 2HC  CE1  CZ   aromatic  1.391  0.020  1.391
 2HC  CE1  HE1  single    0.930  0.020  1.080
 2HC  CZ   CE2  aromatic  1.384  0.020  1.384
 2HC  CZ   HZ   single    0.930  0.020  1.080
 2HC  CE2  CD2  aromatic  1.393  0.020  1.393
 2HC  CE2  HE2  single    0.930  0.020  1.080
 2HC  CD2  OH   single    1.350  0.020  1.350
 2HC  OH   HOH  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
 2HC  HA   CA   CB   120.13  3.000
 2HC  HA   CA   C    116.83  3.000
 2HC  CB   CA   C    123.03  3.000
 2HC  O    C    OXT  126.87  3.000
 2HC  O    C    CA   117.74  3.000
 2HC  OXT  C    CA   115.39  3.000
 2HC  HB   CB   CG   117.87  3.000
 2HC  HB   CB   CA   116.39  3.000
 2HC  CG   CB   CA   125.72  3.000
 2HC  CD2  CG   CD1  117.80  3.000
 2HC  CD2  CG   CB   120.81  3.000
 2HC  CD1  CG   CB   121.38  3.000
 2HC  HD1  CD1  CE1  119.40  3.000
 2HC  HD1  CD1  CG   118.65  3.000
 2HC  CE1  CD1  CG   121.94  3.000
 2HC  HE1  CE1  CZ   120.60  3.000
 2HC  HE1  CE1  CD1  120.10  3.000
 2HC  CZ   CE1  CD1  119.30  3.000
 2HC  HZ   CZ   CE2  119.43  3.000
 2HC  HZ   CZ   CE1  120.40  3.000
 2HC  CE2  CZ   CE1  120.17  3.000
 2HC  HE2  CE2  CD2  119.15  3.000
 2HC  HE2  CE2  CZ   120.53  3.000
 2HC  CD2  CE2  CZ   120.32  3.000
 2HC  OH   CD2  CE2  116.60  3.000
 2HC  OH   CD2  CG   122.93  3.000
 2HC  CE2  CD2  CG   120.47  3.000
 2HC  HOH  OH   CD2  111.50  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
 2HC  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 2HC  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 2HC  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 2HC  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 2HC  CONST_05  CD2  CG   CD1  CE1    0.00   0.0  0
 2HC  CONST_06  CD2  CE2  CZ   CE1    0.00   0.0  0
 2HC  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 2HC  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 2HC  CONST_09  OH   CD2  CG   CD1  180.00   0.0  0
 2HC  CONST_10  OH   CD2  CE2  CZ   180.00   0.0  0
 2HC  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 2HC  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 2HC  CONST_13  HZ   CZ   CE1  CD1  180.00   0.0  0
 2HC  CONST_14  HD1  CD1  CE1  CZ   180.00   0.0  0
 2HC  Var_01    CD1  CG   CB   CA   -30.14  30.0  2
 2HC  Var_02    CG   CB   CA   C    178.00   0.0  2
 2HC  Var_03    CB   CA   C    OXT  178.78  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
 2HC  plan-1  CB   0.020
 2HC  plan-1  CG   0.020
 2HC  plan-1  CD1  0.020
 2HC  plan-1  CE1  0.020
 2HC  plan-1  CZ   0.020
 2HC  plan-1  CE2  0.020
 2HC  plan-1  CD2  0.020
 2HC  plan-1  OH   0.020
 2HC  plan-1  HD1  0.020
 2HC  plan-1  HE1  0.020
 2HC  plan-1  HZ   0.020
 2HC  plan-1  HE2  0.020
 2HC  plan-2  CA   0.020
 2HC  plan-2  C    0.020
 2HC  plan-2  OXT  0.020
 2HC  plan-2  O    0.020
 2HC  plan-3  CA   0.020
 2HC  plan-3  C    0.020
 2HC  plan-3  CB   0.020
 2HC  plan-3  CG   0.020
 2HC  plan-3  HA   0.020
 2HC  plan-3  HB   0.020

