# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:55:45 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (2Z)-2-amino-3-phenylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(=C/c1ccccc1)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
 23F  23F  '(2Z)-2-amino-3-phenylprop-2-enoic acid'  peptide  20  12  .  2016-04-22  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_23F
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
 23F  N    N  NH2    0  -0.836  26.2421  17.4951  5.9405
 23F  CA   C  C      0   0.087  26.9398  16.5322  5.2604
 23F  C    C  C      0   0.402  27.9551  17.0975  4.2481
 23F  OXT  O  OC    -1  -0.573  28.4985  16.2959  3.4710
 23F  CB   C  C1     0  -0.407  26.8078  15.1936  5.4012
 23F  CG   C  CR6    0   0.175  25.9179  14.4412  6.2741
 23F  CD1  C  CR16   0  -0.355  24.7190  14.9346  6.8117
 23F  CD2  C  CR16   0  -0.323  26.2488  13.1091  6.5734
 23F  CE1  C  CR16   0  -0.231  23.9141  14.1438  7.6206
 23F  CE2  C  CR16   0  -0.238  25.4477  12.3221  7.3826
 23F  CZ   C  CR16   0  -0.285  24.2728  12.8368  7.9199
 23F  O    O  O      0  -0.597  28.1349  18.3302  4.3149
 23F  H    H  HNH2   0   0.368  25.9185  17.2752  6.8690
 23F  H2   H  HNH2   0   0.370  26.6770  18.4032  5.8682
 23F  HB   H  H      0   0.224  27.4793  14.5946  4.8001
 23F  HD1  H  HCR6   0   0.241  24.3795  15.9331  6.5708
 23F  HD2  H  HCR6   0   0.239  27.1595  12.6912  6.1593
 23F  HE1  H  HCR6   0   0.247  22.9924  14.5549  8.0133
 23F  HE2  H  HCR6   0   0.246  25.7399  11.3010  7.5940
 23F  HZ   H  HCR6   0   0.246  23.6437  12.2253  8.5535

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
 23F  N    CA   single    1.458  0.019  1.458
 23F  N    H    single    0.860  0.020  0.860
 23F  N    H2   single    0.890  0.020  1.040
 23F  CA   C    single    1.525  0.021  1.525
 23F  CA   CB   double    1.530  0.020  1.530
 23F  C    OXT  deloc     1.242  0.020  1.242
 23F  C    O    deloc     1.231  0.020  1.231
 23F  CB   CG   single    1.456  0.020  1.456
 23F  CB   HB   single    0.930  0.020  1.080
 23F  CG   CD1  aromatic  1.403  0.020  1.403
 23F  CG   CD2  aromatic  1.405  0.020  1.405
 23F  CD1  CE1  aromatic  1.388  0.020  1.388
 23F  CD1  HD1  single    0.930  0.020  1.080
 23F  CD2  CE2  aromatic  1.384  0.020  1.384
 23F  CD2  HD2  single    0.930  0.020  1.080
 23F  CE1  CZ   aromatic  1.388  0.020  1.388
 23F  CE1  HE1  single    0.930  0.020  1.080
 23F  CE2  CZ   aromatic  1.391  0.020  1.391
 23F  CE2  HE2  single    0.930  0.020  1.080
 23F  CZ   HZ   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
 23F  H2   N    H    113.62  3.000
 23F  H2   N    CA   112.17  3.000
 23F  H    N    CA   114.00  3.000
 23F  CB   CA   C    110.10  1.900
 23F  CB   CA   N    110.50  1.700
 23F  C    CA   N    111.00  2.800
 23F  O    C    OXT  127.47  3.000
 23F  O    C    CA   120.80  1.700
 23F  OXT  C    CA   117.56  3.000
 23F  HB   CB   CG   115.23  3.000
 23F  HB   CB   CA   115.43  3.000
 23F  CG   CB   CA   129.31  3.000
 23F  CD2  CG   CD1  116.93  3.000
 23F  CD2  CG   CB   118.28  3.000
 23F  CD1  CG   CB   124.76  3.000
 23F  HD1  CD1  CE1  118.26  3.000
 23F  HD1  CD1  CG   120.48  3.000
 23F  CE1  CD1  CG   121.21  3.000
 23F  HD2  CD2  CE2  119.36  3.000
 23F  HD2  CD2  CG   118.81  3.000
 23F  CE2  CD2  CG   121.83  3.000
 23F  HE1  CE1  CZ   119.95  3.000
 23F  HE1  CE1  CD1  119.24  3.000
 23F  CZ   CE1  CD1  120.81  3.000
 23F  HE2  CE2  CZ   120.09  3.000
 23F  HE2  CE2  CD2  119.61  3.000
 23F  CZ   CE2  CD2  120.29  3.000
 23F  HZ   CZ   CE2  120.54  3.000
 23F  HZ   CZ   CE1  120.54  3.000
 23F  CE2  CZ   CE1  118.91  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
 23F  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 23F  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 23F  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 23F  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 23F  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 23F  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 23F  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 23F  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 23F  CONST_09  HE1  CE1  CD1  CG    180.00   0.0  0
 23F  CONST_10  HE2  CE2  CD2  CG    180.00   0.0  0
 23F  CONST_11  HD2  CD2  CG   CD1   180.00   0.0  0
 23F  CONST_12  HZ   CZ   CE1  CD1   180.00   0.0  0
 23F  CONST_13  HD1  CD1  CG   CD2   180.00   0.0  0
 23F  Var_01    CD1  CG   CB   CA     22.84  30.0  2
 23F  Var_02    CG   CB   CA   N       0.37   0.0  2
 23F  Var_03    OXT  C    CA   N    -170.79  30.0  2
 23F  Var_04    H    N    CA   C    -151.13  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
 23F  plan-1  CB   0.020
 23F  plan-1  CG   0.020
 23F  plan-1  CD1  0.020
 23F  plan-1  CD2  0.020
 23F  plan-1  CE1  0.020
 23F  plan-1  CE2  0.020
 23F  plan-1  CZ   0.020
 23F  plan-1  HD1  0.020
 23F  plan-1  HD2  0.020
 23F  plan-1  HE1  0.020
 23F  plan-1  HE2  0.020
 23F  plan-1  HZ   0.020
 23F  plan-2  CA   0.020
 23F  plan-2  C    0.020
 23F  plan-2  OXT  0.020
 23F  plan-2  O    0.020
 23F  plan-3  N    0.020
 23F  plan-3  CA   0.020
 23F  plan-3  C    0.020
 23F  plan-3  CB   0.020
 23F  plan-3  CG   0.020
 23F  plan-3  HB   0.020

