# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:55:48 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 2-bromo-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(Br)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
 B2P  B2P  '2-bromo-2-methylpropanoic acid'  ligand  14  7  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B2P
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
 B2P  O    O   O     0  -0.417  -2.2716  -0.2599  -1.1337
 B2P  C    C   C     0   0.606  -1.5472  -0.3685  -0.1796
 B2P  OXT  O   OH1   0  -0.580  -1.5845  -1.3832   0.6659
 B2P  CA   C   CT    0  -0.299  -0.4888   0.6635   0.1947
 B2P  BR   BR  BR    0  -0.094   1.2382  -0.2416  -0.2288
 B2P  CB   C   CH3   0  -0.622  -0.5982   1.9031  -0.6679
 B2P  CM   C   CH3   0  -0.628  -0.5045   1.0045   1.6749
 B2P  H1   H   HOH1  0   0.489  -2.2555  -2.0255   0.3886
 B2P  H2   H   HCH3  0   0.254  -1.5480   2.3991  -0.4598
 B2P  H3   H   HCH3  0   0.255   0.1998   2.6037  -0.4273
 B2P  H4   H   HCH3  0   0.257  -0.5581   1.6817  -1.7321
 B2P  H5   H   HCH3  0   0.262  -0.3372   0.1424   2.3156
 B2P  H6   H   HCH3  0   0.259   0.2548   1.7537   1.8943
 B2P  H7   H   HCH3  0   0.258  -1.4768   1.4338   1.9268

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
 B2P  O    C   double  1.203  0.020  1.203
 B2P  OXT  C   single  1.321  0.020  1.321
 B2P  C    CA  single  1.525  0.020  1.525
 B2P  CB   CA  single  1.514  0.020  1.514
 B2P  CA   CM  single  1.519  0.020  1.519
 B2P  CA   BR  single  1.995  0.020  1.995
 B2P  OXT  H1  single  0.850  0.020  0.980
 B2P  CB   H2  single  0.970  0.020  1.090
 B2P  CB   H3  single  0.970  0.020  1.090
 B2P  CB   H4  single  0.970  0.020  1.090
 B2P  CM   H5  single  0.970  0.020  1.090
 B2P  CM   H6  single  0.970  0.020  1.090
 B2P  CM   H7  single  0.970  0.020  1.090

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
 B2P  CA   C    OXT  112.47  3.000
 B2P  CA   C    O    123.48  3.000
 B2P  OXT  C    O    124.05  3.000
 B2P  H1   OXT  C    110.20  3.000
 B2P  CM   CA   CB   111.75  3.000
 B2P  CM   CA   BR   108.52  3.000
 B2P  CB   CA   BR   108.24  3.000
 B2P  BR   CA   C    103.98  3.000
 B2P  CM   CA   C    112.58  3.000
 B2P  CB   CA   C    111.35  3.000
 B2P  H4   CB   H3   108.68  3.000
 B2P  H4   CB   H2   108.13  3.000
 B2P  H3   CB   H2   107.65  3.000
 B2P  H4   CB   CA   112.83  3.000
 B2P  H3   CB   CA   110.36  3.000
 B2P  H2   CB   CA   109.04  3.000
 B2P  H7   CM   H6   107.69  3.000
 B2P  H7   CM   H5   108.22  3.000
 B2P  H6   CM   H5   108.63  3.000
 B2P  H7   CM   CA   108.79  3.000
 B2P  H6   CM   CA   110.09  3.000
 B2P  H5   CM   CA   113.25  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
 B2P  CONST_01  H1  OXT  C   O   0.00   0.0  0
 B2P  Var_01    CB  CA   C   O   7.56  30.0  3
 B2P  Var_02    H2  CB   CA  C  65.27  30.0  3
 B2P  Var_03    H5  CM   CA  C  59.02  30.0  3

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
 B2P  plan-1  O    0.020
 B2P  plan-1  C    0.020
 B2P  plan-1  OXT  0.020
 B2P  plan-1  CA   0.020
 B2P  plan-1  H1   0.020

