# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:53:18 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-bromo-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(Br)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
 4BF  4BF  '4-bromo-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_4BF
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
 4BF  CD1  C   CR16   0  -0.300  74.9743  42.0267  -4.1065
 4BF  CE1  C   CR16   0  -0.212  74.9676  42.9677  -5.1256
 4BF  CZ   C   CR6    0  -0.129  74.2579  42.6960  -6.2863
 4BF  BR   BR  BR     0  -0.062  74.2429  43.9664  -7.6890
 4BF  CE2  C   CR16   0  -0.213  73.5575  41.5092  -6.4313
 4BF  CD2  C   CR16   0  -0.307  73.5817  40.5815  -5.3982
 4BF  CG   C   CR6    0   0.137  74.2877  40.8192  -4.2218
 4BF  CB   C   CH2    0  -0.491  74.3589  39.7962  -3.1260
 4BF  CA   C   CH1    0  -0.214  75.6467  38.9676  -3.2027
 4BF  N    N   NH2    0  -0.809  75.7129  38.2541  -4.4683
 4BF  C    C   C      0   0.418  75.7824  37.9843  -2.0089
 4BF  OXT  O   OC    -1  -0.600  75.3467  38.3755  -0.9097
 4BF  O    O   O      0  -0.599  76.3644  36.9061  -2.2418
 4BF  HD1  H   HCR6   0   0.254  75.5271  42.2444  -3.1999
 4BF  HE1  H   HCR6   0   0.273  75.5073  43.8978  -5.0055
 4BF  HE2  H   HCR6   0   0.272  72.9975  41.2979  -7.3327
 4BF  HD2  H   HCR6   0   0.253  73.0337  39.6547  -5.5145
 4BF  HB3  H   HCH2   0   0.226  73.4977  39.1258  -3.1874
 4BF  HB2  H   HCH2   0   0.234  74.3177  40.2923  -2.1563
 4BF  HCA  H   HCH1   0   0.203  76.4858  39.6768  -3.0841
 4BF  H    H   HNH2   0   0.335  76.3852  37.5056  -4.3634
 4BF  H2   H   HNH2   0   0.332  76.0577  38.8633  -5.1982

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
 4BF  CD1  CE1  aromatic  1.387  0.020  1.387
 4BF  CD1  CG   aromatic  1.394  0.020  1.394
 4BF  CD1  HD1  single    0.930  0.020  1.080
 4BF  CE1  CZ   aromatic  1.387  0.020  1.387
 4BF  CE1  HE1  single    0.930  0.020  1.080
 4BF  CZ   BR   single    1.892  0.020  1.892
 4BF  CZ   CE2  aromatic  1.386  0.020  1.386
 4BF  CE2  CD2  aromatic  1.389  0.020  1.389
 4BF  CE2  HE2  single    0.930  0.020  1.080
 4BF  CD2  CG   aromatic  1.392  0.020  1.392
 4BF  CD2  HD2  single    0.930  0.020  1.080
 4BF  CG   CB   single    1.501  0.020  1.501
 4BF  CB   CA   single    1.530  0.020  1.530
 4BF  CB   HB3  single    0.970  0.020  1.090
 4BF  CB   HB2  single    0.970  0.020  1.090
 4BF  CA   N    single    1.458  0.019  1.458
 4BF  CA   C    single    1.525  0.021  1.525
 4BF  CA   HCA  single    0.970  0.020  1.090
 4BF  N    H    single    0.860  0.020  0.860
 4BF  N    H2   single    0.890  0.020  1.040
 4BF  C    OXT  deloc     1.245  0.020  1.245
 4BF  C    O    deloc     1.231  0.020  1.231

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
 4BF  HD1  CD1  CG   119.63  3.000
 4BF  HD1  CD1  CE1  118.73  3.000
 4BF  CG   CD1  CE1  121.64  3.000
 4BF  HE1  CE1  CZ   121.08  3.000
 4BF  HE1  CE1  CD1  119.95  3.000
 4BF  CZ   CE1  CD1  118.96  3.000
 4BF  CE2  CZ   BR   119.56  3.000
 4BF  CE2  CZ   CE1  120.92  3.000
 4BF  BR   CZ   CE1  119.52  3.000
 4BF  HE2  CE2  CD2  119.89  3.000
 4BF  HE2  CE2  CZ   121.06  3.000
 4BF  CD2  CE2  CZ   119.05  3.000
 4BF  HD2  CD2  CG   119.57  3.000
 4BF  HD2  CD2  CE2  118.88  3.000
 4BF  CG   CD2  CE2  121.55  3.000
 4BF  CB   CG   CD2  121.63  3.000
 4BF  CB   CG   CD1  120.45  3.000
 4BF  CD2  CG   CD1  117.87  3.000
 4BF  HB2  CB   HB3  107.41  3.000
 4BF  HB2  CB   CA   108.79  3.000
 4BF  HB3  CB   CA   109.12  3.000
 4BF  HB2  CB   CG   109.72  3.000
 4BF  HB3  CB   CG   109.86  3.000
 4BF  CA   CB   CG   111.82  3.000
 4BF  HCA  CA   C    104.92  3.000
 4BF  HCA  CA   N    111.95  3.000
 4BF  C    CA   N    111.00  2.800
 4BF  HCA  CA   CB   106.59  3.000
 4BF  C    CA   CB   110.10  1.900
 4BF  N    CA   CB   110.50  1.700
 4BF  H2   N    H    107.10  3.000
 4BF  H2   N    CA   110.37  3.000
 4BF  H    N    CA   114.00  3.000
 4BF  O    C    OXT  126.84  3.000
 4BF  O    C    CA   120.80  1.700
 4BF  OXT  C    CA   116.69  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
 4BF  CONST_01  CE2  CZ   CE1  CD1    0.00   0.0  0
 4BF  CONST_02  CE2  CD2  CG   CD1    0.00   0.0  0
 4BF  CONST_03  CD2  CG   CD1  CE1    0.00   0.0  0
 4BF  CONST_04  CD2  CE2  CZ   CE1    0.00   0.0  0
 4BF  CONST_05  CG   CD1  CE1  CZ     0.00   0.0  0
 4BF  CONST_06  CG   CD2  CE2  CZ     0.00   0.0  0
 4BF  CONST_07  BR   CZ   CE1  CD1  180.00   0.0  0
 4BF  CONST_08  CB   CG   CD1  CE1  180.00   0.0  0
 4BF  CONST_09  CD2  CE2  CZ   BR   180.00   0.0  0
 4BF  CONST_10  CB   CG   CD2  CE2  180.00   0.0  0
 4BF  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 4BF  CONST_12  HE2  CE2  CZ   CE1  180.00   0.0  0
 4BF  CONST_13  HD1  CD1  CE1  CZ   180.00   0.0  0
 4BF  CONST_14  HE1  CE1  CZ   CE2  180.00   0.0  0
 4BF  Var_01    CA   CB   CG   CD1  -80.66  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
 4BF  chir_01  CA  CB  N  C  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
 4BF  plan-1  CD1  0.020
 4BF  plan-1  CE1  0.020
 4BF  plan-1  CZ   0.020
 4BF  plan-1  BR   0.020
 4BF  plan-1  CE2  0.020
 4BF  plan-1  CD2  0.020
 4BF  plan-1  CG   0.020
 4BF  plan-1  CB   0.020
 4BF  plan-1  HD1  0.020
 4BF  plan-1  HE1  0.020
 4BF  plan-1  HE2  0.020
 4BF  plan-1  HD2  0.020
 4BF  plan-2  CA   0.020
 4BF  plan-2  C    0.020
 4BF  plan-2  OXT  0.020
 4BF  plan-2  O    0.020

