# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 03:53:17 2021
#   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  22  13  .  2022-08-10  2022-11-17
;
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  -0.846  14.4007   0.6782  4.3621
 PQ4  CA   C  C     0   0.107  14.6370   1.8916  3.7417
 PQ4  CB   C  C1    0  -0.340  13.7647   2.9161  3.6387
 PQ4  CG   C  CR6   0   0.128  12.3992   2.9994  4.1383
 PQ4  CD1  C  CR16  0  -0.323  11.9046   2.2735  5.2280
 PQ4  CE1  C  CR16  0  -0.363  10.5971   2.4205  5.6634
 PQ4  CZ   C  CR6   0   0.343   9.7357   3.3025  5.0174
 PQ4  OH   O  OH1   0  -0.628   8.4546   3.4800  5.3910
 PQ4  CE2  C  CR16  0  -0.322  10.2116   4.0509  3.9410
 PQ4  CD2  C  CR16  0  -0.294  11.5189   3.9011  3.5227
 PQ4  C    C  C     0   0.536  15.9969   2.1099  3.1686
 PQ4  O    O  O     0  -0.439  16.3670   3.1295  2.6375
 PQ4  OXT  O  OH1   0  -0.606  16.7751   1.0440  3.3085
 PQ4  H    H  HNH2  0   0.382  13.4347   0.3871  4.3565
 PQ4  H2   H  HNH2  0   0.387  14.9932  -0.0790  4.0603
 PQ4  HB2  H  H     0   0.258  14.1127   3.7868  3.0980
 PQ4  HD1  H  HCR6  0   0.261  12.5488   1.6059  5.7836
 PQ4  HE1  H  HCR6  0   0.273  10.2537   1.8488  6.5180
 PQ4  HH   H  HOH1  0   0.475   8.2400   2.9125  6.1398
 PQ4  HE2  H  HCR6  0   0.265   9.5548   4.7511  3.4404
 PQ4  HD2  H  HCR6  0   0.254  11.8718   4.4964  2.6889
 PQ4  HXT  H  HOH1  0   0.489  17.6467   1.2141  2.9217

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    double    1.231  0.020  1.231
 PQ4  C    CA   single    1.525  0.021  1.525
 PQ4  CD2  CE2  aromatic  1.381  0.020  1.381
 PQ4  CD2  CG   aromatic  1.402  0.020  1.402
 PQ4  CA   CB   double    1.521  0.033  1.521
 PQ4  CA   N    single    1.458  0.019  1.458
 PQ4  CB   CG   single    1.456  0.020  1.456
 PQ4  CE2  CZ   aromatic  1.395  0.020  1.395
 PQ4  CG   CD1  aromatic  1.400  0.020  1.400
 PQ4  CZ   OH   single    1.346  0.020  1.346
 PQ4  CZ   CE1  aromatic  1.392  0.020  1.392
 PQ4  CD1  CE1  aromatic  1.386  0.020  1.386
 PQ4  C    OXT  single    1.327  0.020  1.327
 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
 PQ4  OXT  HXT  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
 PQ4  H2   N    H    110.15  3.000
 PQ4  H2   N    CA   115.11  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   115.27  3.000
 PQ4  HB2  CB   CA   116.17  3.000
 PQ4  CG   CB   CA   128.55  3.000
 PQ4  CD2  CG   CD1  116.96  3.000
 PQ4  CD1  CG   CB   124.67  3.000
 PQ4  CD2  CG   CB   118.34  3.000
 PQ4  HD1  CD1  CE1  117.78  3.000
 PQ4  HD1  CD1  CG   120.64  3.000
 PQ4  CE1  CD1  CG   121.53  3.000
 PQ4  HE1  CE1  CZ   120.27  3.000
 PQ4  HE1  CE1  CD1  119.38  3.000
 PQ4  CZ   CE1  CD1  120.35  3.000
 PQ4  CE2  CZ   OH   117.92  3.000
 PQ4  OH   CZ   CE1  122.94  3.000
 PQ4  CE2  CZ   CE1  119.14  3.000
 PQ4  HH   OH   CZ   110.48  3.000
 PQ4  HE2  CE2  CD2  120.30  3.000
 PQ4  HE2  CE2  CZ   119.79  3.000
 PQ4  CD2  CE2  CZ   119.91  3.000
 PQ4  HD2  CD2  CE2  118.80  3.000
 PQ4  HD2  CD2  CG   119.12  3.000
 PQ4  CE2  CD2  CG   122.08  3.000
 PQ4  OXT  C    O    123.01  3.000
 PQ4  OXT  C    CA   120.80  1.700
 PQ4  O    C    CA   120.80  1.700
 PQ4  HXT  OXT  C    110.15  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
 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  CONST_15  HXT  OXT  C    CA    180.00   0.0  0
 PQ4  Var_01    CD2  CG   CB   CA   -156.55  30.0  2
 PQ4  Var_02    CG   CB   CA   N      -0.01   0.0  2
 PQ4  Var_03    O    C    CA   N    -177.47  30.0  2
 PQ4  Var_04    H    N    CA   CB     28.72  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-2  HXT  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

