# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:41:19 2022
#   Inital geometry file: a 54 line input string
#   Ligand name: 5-bromo-L-isoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CCBr)[C@H](N)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
 BIU  BIU  '5-bromo-L-isoleucine     '  L-peptide  21  10  .  2012-08-28  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BIU
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
 BIU  N     N   NH2    0  -0.789  49.4839  26.7413  -5.2496
 BIU  CA    C   CH1    0  -0.173  48.0484  26.6155  -5.4917
 BIU  CB    C   CH1    0  -0.223  47.3821  25.8783  -4.3164
 BIU  CG2   C   CH3    0  -0.665  45.8987  25.6259  -4.5752
 BIU  CG1   C   CH2    0  -0.415  48.0935  24.5502  -4.0074
 BIU  CD1   C   CH2    0  -0.495  49.1301  24.6004  -2.9091
 BIU  C     C   C      0   0.387  47.3539  27.9790  -5.7263
 BIU  O     O   O      0  -0.609  47.6607  28.8858  -4.9219
 BIU  BR    BR  BR     0  -0.184  48.3025  24.8892  -1.1288
 BIU  HN    H   HNH2   0   0.336  49.9331  27.0604  -6.1002
 BIU  HNA   H   HNH2   0   0.324  49.6142  27.4975  -4.5857
 BIU  HA    H   HCH1   0   0.193  47.9214  25.9905  -6.3834
 BIU  HB    H   HCH1   0   0.211  47.4590  26.5312  -3.4385
 BIU  HG2   H   HCH3   0   0.220  45.4435  25.1191  -3.7230
 BIU  HG2A  H   HCH3   0   0.229  45.3418  26.5459  -4.7456
 BIU  HG2B  H   HCH3   0   0.211  45.7593  24.9867  -5.4504
 BIU  HG1   H   HCH2   0   0.237  47.3659  23.7693  -3.7725
 BIU  HG1A  H   HCH2   0   0.246  48.6225  24.1997  -4.9000
 BIU  HD1   H   HCH2   0   0.284  49.6754  23.6617  -2.8234
 BIU  HD1A  H   HCH2   0   0.284  49.8342  25.4163  -3.0512
 BIU  OXT   O   OC    -1  -0.609  46.5465  28.0632  -6.6731

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
 BIU  N    CA    single  1.458  0.019  1.458
 BIU  N    HN    single  0.890  0.020  1.040
 BIU  N    HNA   single  0.890  0.020  1.040
 BIU  CA   C     single  1.525  0.021  1.525
 BIU  CA   CB    single  1.540  0.027  1.540
 BIU  CA   HA    single  0.970  0.020  0.970
 BIU  CB   CG2   single  1.527  0.020  1.527
 BIU  CB   CG1   single  1.538  0.020  1.538
 BIU  CB   HB    single  0.970  0.020  1.090
 BIU  CG2  HG2   single  0.970  0.020  1.090
 BIU  CG2  HG2A  single  0.970  0.020  1.090
 BIU  CG2  HG2B  single  0.970  0.020  1.090
 BIU  CG1  CD1   single  1.511  0.020  1.511
 BIU  CG1  HG1   single  0.970  0.020  1.090
 BIU  CG1  HG1A  single  0.970  0.020  1.090
 BIU  CD1  BR    single  1.984  0.020  1.984
 BIU  CD1  HD1   single  0.970  0.020  1.090
 BIU  CD1  HD1A  single  0.970  0.020  1.090
 BIU  C    O     deloc   1.231  0.020  1.231
 BIU  C    OXT   deloc   1.247  0.020  1.247

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
 BIU  HNA   N    HN    104.92  3.000
 BIU  HNA   N    CA    107.38  3.000
 BIU  HN    N    CA    108.87  3.000
 BIU  HA    CA   C     109.00  3.000
 BIU  HA    CA   CB    109.00  3.000
 BIU  C     CA   CB    111.60  2.000
 BIU  HA    CA   N     110.00  3.000
 BIU  CB    CA   N     111.50  1.700
 BIU  C     CA   N     111.00  2.800
 BIU  HB    CB   CG1   108.71  3.000
 BIU  HB    CB   CG2   107.59  3.000
 BIU  CG1   CB   CG2   109.92  3.000
 BIU  HB    CB   CA    107.20  3.000
 BIU  CG1   CB   CA    111.52  3.000
 BIU  CG2   CB   CA    111.74  3.000
 BIU  HG2B  CG2  HG2A  107.68  3.000
 BIU  HG2B  CG2  HG2   107.49  3.000
 BIU  HG2A  CG2  HG2   107.54  3.000
 BIU  HG2B  CG2  CB    110.88  3.000
 BIU  HG2A  CG2  CB    112.57  3.000
 BIU  HG2   CG2  CB    110.47  3.000
 BIU  HG1A  CG1  HG1   105.55  3.000
 BIU  HG1A  CG1  CD1   105.76  3.000
 BIU  HG1   CG1  CD1   108.92  3.000
 BIU  HG1A  CG1  CB    109.64  3.000
 BIU  HG1   CG1  CB    110.62  3.000
 BIU  CD1   CG1  CB    115.77  3.000
 BIU  HD1A  CD1  HD1   109.45  3.000
 BIU  HD1A  CD1  BR    106.15  3.000
 BIU  HD1   CD1  BR    105.29  3.000
 BIU  HD1A  CD1  CG1   111.98  3.000
 BIU  HD1   CD1  CG1   111.85  3.000
 BIU  BR    CD1  CG1   111.77  3.000
 BIU  OXT   C    O     126.75  3.000
 BIU  OXT   C    CA    117.71  3.000
 BIU  O     C    CA    120.80  1.700

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
 BIU  Var_01  BR  CD1  CG1  CB  69.01  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
 BIU  chir_01  CA  N   C    CB   positiv
 BIU  chir_02  CB  CA  CG2  CG1  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
 BIU  plan-1  CA   0.020
 BIU  plan-1  C    0.020
 BIU  plan-1  O    0.020
 BIU  plan-1  OXT  0.020

