# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 03:56:37 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: (2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(=C/c1ccc(O)cc1)C(O)=O
#
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
 PQ4  PQ4  '(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid'  peptide  21  13  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_PQ4
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
 PQ4  N    N  NH2    0  -0.839  14.3768   0.6001  4.3492
 PQ4  CA   C  C      0   0.071  14.6169   1.7989  3.7166
 PQ4  CB   C  C1     0  -0.397  13.7445   2.8237  3.6052
 PQ4  CG   C  CR6    0   0.151  12.3815   2.9361  4.1130
 PQ4  CD1  C  CR16   0  -0.338  11.8524   2.1836  5.1693
 PQ4  CE1  C  CR16   0  -0.359  10.5515   2.3642  5.6187
 PQ4  CZ   C  CR6    0   0.327   9.7252   3.3137  5.0273
 PQ4  OH   O  OH1    0  -0.634   8.4510   3.5330  5.4204
 PQ4  CE2  C  CR16   0  -0.321  10.2305   4.0866  3.9832
 PQ4  CD2  C  CR16   0  -0.309  11.5289   3.8975  3.5473
 PQ4  C    C  C      0   0.400  16.0279   1.9162  3.1123
 PQ4  O    O  O      0  -0.576  16.3725   3.0218  2.6615
 PQ4  OXT  O  OC    -1  -0.600  16.6993   0.8640  3.1302
 PQ4  H    H  HNH2   0   0.364  13.4314   0.2506  4.3182
 PQ4  H2   H  HNH2   0   0.365  15.0590  -0.0977  4.0901
 PQ4  HB2  H  H      0   0.222  14.0995   3.6794  3.0454
 PQ4  HD1  H  HCR6   0   0.246  12.4678   1.4618  5.6887
 PQ4  HE1  H  HCR6   0   0.262  10.1864   1.7631  6.4447
 PQ4  HH   H  HOH1   0   0.469   8.2194   2.9471  6.1497
 PQ4  HE2  H  HCR6   0   0.254   9.6033   4.8370  3.5171
 PQ4  HD2  H  HCR6   0   0.241  11.9000   4.5145  2.7370

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
 PQ4  O    C    deloc     1.231  0.020  1.231
 PQ4  C    CA   single    1.525  0.021  1.525
 PQ4  CD2  CE2  aromatic  1.383  0.020  1.383
 PQ4  CD2  CG   aromatic  1.404  0.020  1.404
 PQ4  CA   CB   double    1.521  0.033  1.521
 PQ4  CA   N    single    1.458  0.019  1.458
 PQ4  CB   CG   single    1.459  0.020  1.459
 PQ4  CE2  CZ   aromatic  1.394  0.020  1.394
 PQ4  CG   CD1  aromatic  1.401  0.020  1.401
 PQ4  CZ   OH   single    1.351  0.020  1.351
 PQ4  CZ   CE1  aromatic  1.391  0.020  1.391
 PQ4  CD1  CE1  aromatic  1.388  0.020  1.388
 PQ4  C    OXT  deloc     1.248  0.020  1.248
 PQ4  N    H    single    0.860  0.020  0.860
 PQ4  N    H2   single    0.890  0.020  1.040
 PQ4  CB   HB2  single    0.930  0.020  1.080
 PQ4  CD1  HD1  single    0.930  0.020  1.080
 PQ4  CE1  HE1  single    0.930  0.020  1.080
 PQ4  OH   HH   single    0.850  0.020  0.980
 PQ4  CE2  HE2  single    0.930  0.020  1.080
 PQ4  CD2  HD2  single    0.930  0.020  1.080

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
 PQ4  H2   N    H    112.71  3.000
 PQ4  H2   N    CA   111.47  3.000
 PQ4  H    N    CA   114.00  3.000
 PQ4  C    CA   CB   110.50  1.500
 PQ4  CB   CA   N    110.40  1.500
 PQ4  C    CA   N    111.00  2.800
 PQ4  HB2  CB   CG   115.18  3.000
 PQ4  HB2  CB   CA   115.51  3.000
 PQ4  CG   CB   CA   129.30  3.000
 PQ4  CD2  CG   CD1  116.25  3.000
 PQ4  CD1  CG   CB   125.03  3.000
 PQ4  CD2  CG   CB   118.68  3.000
 PQ4  HD1  CD1  CE1  117.68  3.000
 PQ4  HD1  CD1  CG   120.39  3.000
 PQ4  CE1  CD1  CG   121.89  3.000
 PQ4  HE1  CE1  CZ   120.14  3.000
 PQ4  HE1  CE1  CD1  119.33  3.000
 PQ4  CZ   CE1  CD1  120.53  3.000
 PQ4  CE2  CZ   OH   118.01  3.000
 PQ4  OH   CZ   CE1  123.19  3.000
 PQ4  CE2  CZ   CE1  118.80  3.000
 PQ4  HH   OH   CZ   110.36  3.000
 PQ4  HE2  CE2  CD2  120.19  3.000
 PQ4  HE2  CE2  CZ   119.76  3.000
 PQ4  CD2  CE2  CZ   120.05  3.000
 PQ4  HD2  CD2  CE2  118.64  3.000
 PQ4  HD2  CD2  CG   118.88  3.000
 PQ4  CE2  CD2  CG   122.48  3.000
 PQ4  OXT  C    O    127.30  3.000
 PQ4  OXT  C    CA   120.80  1.700
 PQ4  O    C    CA   120.80  1.700

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
 PQ4  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 PQ4  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 PQ4  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 PQ4  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 PQ4  CONST_05  CD2  CE2  CZ   CE1     0.00   0.0  0
 PQ4  CONST_06  CD2  CG   CD1  CE1     0.00   0.0  0
 PQ4  CONST_07  CE2  CD2  CG   CB    180.00   0.0  0
 PQ4  CONST_08  CE1  CD1  CG   CB    180.00   0.0  0
 PQ4  CONST_09  OH   CZ   CE1  CD1   180.00   0.0  0
 PQ4  CONST_10  CD2  CE2  CZ   OH    180.00   0.0  0
 PQ4  CONST_11  HE2  CE2  CD2  CG    180.00   0.0  0
 PQ4  CONST_12  HE1  CE1  CD1  CG    180.00   0.0  0
 PQ4  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 PQ4  CONST_14  HD1  CD1  CE1  CZ    180.00   0.0  0
 PQ4  Var_01    CD2  CG   CB   CA   -160.81  30.0  2
 PQ4  Var_02    CG   CB   CA   N       0.67   0.0  2
 PQ4  Var_03    O    C    CA   N    -171.89  30.0  3
 PQ4  Var_04    H    N    CA   CB     32.52  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
 PQ4  plan-1  CB   0.020
 PQ4  plan-1  CG   0.020
 PQ4  plan-1  CD1  0.020
 PQ4  plan-1  CE1  0.020
 PQ4  plan-1  CZ   0.020
 PQ4  plan-1  OH   0.020
 PQ4  plan-1  CE2  0.020
 PQ4  plan-1  CD2  0.020
 PQ4  plan-1  HD1  0.020
 PQ4  plan-1  HE1  0.020
 PQ4  plan-1  HE2  0.020
 PQ4  plan-1  HD2  0.020
 PQ4  plan-2  CA   0.020
 PQ4  plan-2  C    0.020
 PQ4  plan-2  O    0.020
 PQ4  plan-2  OXT  0.020
 PQ4  plan-3  N    0.020
 PQ4  plan-3  CA   0.020
 PQ4  plan-3  CB   0.020
 PQ4  plan-3  CG   0.020
 PQ4  plan-3  C    0.020
 PQ4  plan-3  HB2  0.020

