# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:17:41 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-bromo-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1cccc(Br)c1)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
 6CV  6CV  '3-bromo-L-phenylalanine  '  L-peptide  22  13  .  2017-07-04  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_6CV
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
 6CV  BR   BR  BR     0  -0.061  26.3192  -40.7561  -29.0588
 6CV  N    N   NH2    0  -0.808  20.6052  -36.3849  -27.7718
 6CV  CA   C   CH1    0  -0.155  21.9799  -36.6655  -28.1781
 6CV  CG   C   CR6    0   0.127  24.1141  -37.7072  -27.3149
 6CV  CD1  C   CR16   0  -0.310  25.1012  -36.7814  -26.9857
 6CV  CE1  C   CR16   0  -0.234  26.4354  -37.0320  -27.2705
 6CV  CZ   C   CR16   0  -0.250  26.8164  -38.2149  -27.8897
 6CV  CE2  C   CR6    0  -0.092  25.8296  -39.1327  -28.2157
 6CV  CD2  C   CR16   0  -0.272  24.4925  -38.8951  -27.9375
 6CV  C    C   C      0   0.398  21.9944  -37.5072  -29.4807
 6CV  O    O   O      0  -0.605  21.4208  -38.6141  -29.4368
 6CV  OXT  O   OC    -1  -0.603  22.5856  -37.0073  -30.4574
 6CV  HA   H   HCH1   0   0.180  22.5552  -35.7466  -28.3652
 6CV  H7   H   HCR6   0   0.251  24.8211  -35.8567  -26.4951
 6CV  H8   H   HCR6   0   0.262  27.1925  -36.3055  -27.0055
 6CV  H9   H   HCR6   0   0.274  27.8585  -38.4083  -28.1057
 6CV  H10  H   HCR6   0   0.265  23.7329  -39.6183  -28.2047
 6CV  H    H   HNH2   0   0.335  20.6204  -35.7434  -26.9872
 6CV  CB   C   CH2    0  -0.509  22.6669  -37.4221  -27.0360
 6CV  H2   H   HNH2   0   0.338  20.1275  -35.8866  -28.5133
 6CV  HB1  H   HCH2   0   0.236  22.5913  -36.8257  -26.1215
 6CV  HB2  H   HCH2   0   0.235  22.1231  -38.3518  -26.8587

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
 6CV  O    C    deloc     1.231  0.020  1.231
 6CV  C    CA   single    1.525  0.021  1.525
 6CV  BR   CE2  single    1.894  0.020  1.894
 6CV  CA   N    single    1.458  0.019  1.458
 6CV  CA   CB   single    1.521  0.033  1.521
 6CV  CE2  CZ   aromatic  1.386  0.020  1.386
 6CV  CE2  CD2  aromatic  1.386  0.020  1.386
 6CV  CZ   CE1  aromatic  1.388  0.020  1.388
 6CV  CD2  CG   aromatic  1.394  0.020  1.394
 6CV  CE1  CD1  aromatic  1.387  0.020  1.387
 6CV  CG   CD1  aromatic  1.393  0.020  1.393
 6CV  CG   CB   single    1.501  0.020  1.501
 6CV  C    OXT  deloc     1.246  0.020  1.246
 6CV  N    H    single    0.860  0.020  0.860
 6CV  N    H2   single    0.890  0.020  1.040
 6CV  CA   HA   single    0.970  0.020  0.970
 6CV  CB   HB1  single    0.970  0.020  1.090
 6CV  CB   HB2  single    0.970  0.020  1.090
 6CV  CD1  H7   single    0.930  0.020  1.080
 6CV  CE1  H8   single    0.930  0.020  1.080
 6CV  CZ   H9   single    0.930  0.020  1.080
 6CV  CD2  H10  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
 6CV  H2   N    H    105.21  3.000
 6CV  H2   N    CA   109.55  3.000
 6CV  H    N    CA   114.00  3.000
 6CV  HA   CA   C    109.00  3.000
 6CV  HA   CA   CB   109.00  3.000
 6CV  C    CA   CB   110.50  1.500
 6CV  HA   CA   N    110.00  3.000
 6CV  CB   CA   N    110.40  1.500
 6CV  C    CA   N    111.00  2.800
 6CV  CD2  CG   CD1  118.67  3.000
 6CV  CD1  CG   CB   120.87  3.000
 6CV  CD2  CG   CB   120.45  3.000
 6CV  H7   CD1  CE1  119.72  3.000
 6CV  H7   CD1  CG   119.41  3.000
 6CV  CE1  CD1  CG   120.87  3.000
 6CV  H8   CE1  CZ   119.28  3.000
 6CV  H8   CE1  CD1  120.09  3.000
 6CV  CZ   CE1  CD1  120.63  3.000
 6CV  H9   CZ   CE2  121.36  3.000
 6CV  H9   CZ   CE1  120.38  3.000
 6CV  CE2  CZ   CE1  118.26  3.000
 6CV  CD2  CE2  CZ   121.72  3.000
 6CV  CD2  CE2  BR   119.05  3.000
 6CV  CZ   CE2  BR   119.22  3.000
 6CV  H10  CD2  CE2  120.86  3.000
 6CV  H10  CD2  CG   119.29  3.000
 6CV  CE2  CD2  CG   119.85  3.000
 6CV  OXT  C    O    126.98  3.000
 6CV  OXT  C    CA   116.42  3.000
 6CV  O    C    CA   120.80  1.700
 6CV  HB2  CB   HB1  107.10  3.000
 6CV  HB2  CB   CG   110.40  3.000
 6CV  HB1  CB   CG   108.99  3.000
 6CV  HB2  CB   CA   108.56  3.000
 6CV  HB1  CB   CA   108.83  3.000
 6CV  CG   CB   CA   112.79  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
 6CV  CONST_01  CZ   CE2  CD2  CG     0.00   0.0  0
 6CV  CONST_02  CZ   CE1  CD1  CG     0.00   0.0  0
 6CV  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 6CV  CONST_04  CE2  CD2  CG   CD1    0.00   0.0  0
 6CV  CONST_05  CD2  CE2  CZ   CE1    0.00   0.0  0
 6CV  CONST_06  CD2  CG   CD1  CE1    0.00   0.0  0
 6CV  CONST_07  CE1  CZ   CE2  BR   180.00   0.0  0
 6CV  CONST_08  CG   CD2  CE2  BR   180.00   0.0  0
 6CV  CONST_09  CE2  CD2  CG   CB   180.00   0.0  0
 6CV  CONST_10  CE1  CD1  CG   CB   180.00   0.0  0
 6CV  CONST_11  H8   CE1  CD1  CG   180.00   0.0  0
 6CV  CONST_12  H9   CZ   CE1  CD1  180.00   0.0  0
 6CV  CONST_13  H10  CD2  CG   CD1  180.00   0.0  0
 6CV  CONST_14  H7   CD1  CE1  CZ   180.00   0.0  0
 6CV  Var_01    CD2  CG   CB   CA   -90.96  30.0  3

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
 6CV  chir_01  CA  C  N  CB  negativ

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
 6CV  plan-1  BR   0.020
 6CV  plan-1  CG   0.020
 6CV  plan-1  CD1  0.020
 6CV  plan-1  CE1  0.020
 6CV  plan-1  CZ   0.020
 6CV  plan-1  CE2  0.020
 6CV  plan-1  CD2  0.020
 6CV  plan-1  H7   0.020
 6CV  plan-1  H8   0.020
 6CV  plan-1  H9   0.020
 6CV  plan-1  H10  0.020
 6CV  plan-1  CB   0.020
 6CV  plan-2  CA   0.020
 6CV  plan-2  C    0.020
 6CV  plan-2  O    0.020
 6CV  plan-2  OXT  0.020

