# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:07:52 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-chloro-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(Cl)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
 200  200  '4-chloro-L-phenylalanine '  L-peptide  22  13  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_200
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
 200  N    N   NH2    0  -0.793  19.8152  61.9716  19.3400
 200  CA   C   CH1    0  -0.197  18.8165  62.9707  19.0143
 200  C    C   C      0   0.402  17.3831  62.4439  19.2787
 200  O    O   O      0  -0.611  16.4983  63.3162  19.3812
 200  OXT  O   OC    -1  -0.596  17.2299  61.2080  19.3205
 200  CB   C   CH2    0  -0.522  18.8704  63.4831  17.5544
 200  CG   C   CR6    0   0.137  20.1927  64.1003  17.2095
 200  CD1  C   CR16   0  -0.325  21.1844  63.3801  16.5477
 200  CD2  C   CR16   0  -0.305  20.4834  65.4093  17.5940
 200  CE1  C   CR16   0  -0.198  22.4246  63.9403  16.2692
 200  CE2  C   CR16   0  -0.197  21.7142  65.9874  17.3270
 200  CZ   C   CR6    0  -0.057  22.6783  65.2429  16.6634
 200  CL   CL  CL     0  -0.138  24.2219  65.9592  16.3187
 200  H    H   HNH2   0   0.325  19.5595  61.0982  18.8968
 200  H2   H   HNH2   0   0.334  20.7219  62.2369  18.9746
 200  HA   H   HCH1   0   0.209  18.9775  63.8395  19.6631
 200  HB2  H   HCH2   0   0.238  18.0770  64.2198  17.4129
 200  HB3  H   HCH2   0   0.235  18.6619  62.6499  16.8762
 200  HD1  H   HCR6   0   0.258  20.9862  62.3634  16.2298
 200  HD2  H   HCR6   0   0.255  19.7314  65.9946  18.1101
 200  HE1  H   HCR6   0   0.273  23.1792  63.3650  15.7496
 200  HE2  H   HCR6   0   0.273  21.9178  67.0059  17.6299

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
 200  N    CA   single    1.458  0.019  1.458
 200  N    H    single    0.860  0.020  0.860
 200  N    H2   single    0.890  0.020  1.040
 200  CA   C    single    1.525  0.021  1.525
 200  CA   CB   single    1.530  0.020  1.530
 200  CA   HA   single    0.970  0.020  0.970
 200  C    O    deloc     1.231  0.020  1.231
 200  C    OXT  deloc     1.246  0.020  1.246
 200  CB   CG   single    1.499  0.020  1.499
 200  CB   HB2  single    0.970  0.020  1.090
 200  CB   HB3  single    0.970  0.020  1.090
 200  CG   CD1  aromatic  1.393  0.020  1.393
 200  CG   CD2  aromatic  1.395  0.020  1.395
 200  CD1  CE1  aromatic  1.389  0.020  1.389
 200  CD1  HD1  single    0.930  0.020  1.080
 200  CD2  CE2  aromatic  1.386  0.020  1.386
 200  CD2  HD2  single    0.930  0.020  1.080
 200  CE1  CZ   aromatic  1.384  0.020  1.384
 200  CE1  HE1  single    0.930  0.020  1.080
 200  CE2  CZ   aromatic  1.387  0.020  1.387
 200  CE2  HE2  single    0.930  0.020  1.080
 200  CZ   CL   single    1.736  0.020  1.736

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
 200  H2   N    H    107.11  3.000
 200  H2   N    CA   110.79  3.000
 200  H    N    CA   114.00  3.000
 200  HA   CA   CB   109.00  3.000
 200  HA   CA   C    109.00  3.000
 200  CB   CA   C    110.10  1.900
 200  HA   CA   N    110.00  3.000
 200  CB   CA   N    110.50  1.700
 200  C    CA   N    111.00  2.800
 200  OXT  C    O    127.16  3.000
 200  OXT  C    CA   117.16  3.000
 200  O    C    CA   120.80  1.700
 200  HB3  CB   HB2  107.15  3.000
 200  HB3  CB   CG   109.81  3.000
 200  HB2  CB   CG   109.47  3.000
 200  HB3  CB   CA   109.01  3.000
 200  HB2  CB   CA   108.68  3.000
 200  CG   CB   CA   112.57  3.000
 200  CD2  CG   CD1  117.89  3.000
 200  CD2  CG   CB   120.44  3.000
 200  CD1  CG   CB   121.62  3.000
 200  HD1  CD1  CE1  118.87  3.000
 200  HD1  CD1  CG   119.63  3.000
 200  CE1  CD1  CG   121.50  3.000
 200  HD2  CD2  CE2  118.86  3.000
 200  HD2  CD2  CG   119.57  3.000
 200  CE2  CD2  CG   121.57  3.000
 200  HE1  CE1  CZ   120.62  3.000
 200  HE1  CE1  CD1  120.31  3.000
 200  CZ   CE1  CD1  119.07  3.000
 200  HE2  CE2  CZ   120.55  3.000
 200  HE2  CE2  CD2  120.40  3.000
 200  CZ   CE2  CD2  119.05  3.000
 200  CL   CZ   CE2  119.44  3.000
 200  CL   CZ   CE1  119.64  3.000
 200  CE2  CZ   CE1  120.92  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
 200  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 200  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 200  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 200  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 200  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 200  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 200  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 200  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 200  CONST_09  CL   CZ   CE1  CD1  180.00   0.0  0
 200  CONST_10  CL   CZ   CE2  CD2  180.00   0.0  0
 200  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 200  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 200  CONST_13  HD2  CD2  CG   CD1  180.00   0.0  0
 200  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 200  Var_01    CD1  CG   CB   CA    97.34  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 200  chir_01  CA  N  C  CB  positiv

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
 200  plan-1  CB   0.020
 200  plan-1  CG   0.020
 200  plan-1  CD1  0.020
 200  plan-1  CD2  0.020
 200  plan-1  CE1  0.020
 200  plan-1  CE2  0.020
 200  plan-1  CZ   0.020
 200  plan-1  CL   0.020
 200  plan-1  HD1  0.020
 200  plan-1  HD2  0.020
 200  plan-1  HE1  0.020
 200  plan-1  HE2  0.020
 200  plan-2  CA   0.020
 200  plan-2  C    0.020
 200  plan-2  O    0.020
 200  plan-2  OXT  0.020

