# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:13:26 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  13  7  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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     -1  -0.584  -2.2118  -0.2622  -1.1533
 B2P  C    C   C      0   0.461  -1.5893  -0.4191  -0.0898
 B2P  OXT  O   OC     0  -0.592  -1.7408  -1.3194   0.7514
 B2P  CA   C   CT     0  -0.257  -0.4976   0.6483   0.2335
 B2P  BR   BR  BR     0  -0.196   1.2448  -0.2780  -0.1991
 B2P  CB   C   CH3    0  -0.617  -0.5722   1.8825  -0.6382
 B2P  CM   C   CH3    0  -0.625  -0.4602   1.0047   1.7047
 B2P  H2   H   HCH3   0   0.234  -1.5144   2.3965  -0.4341
 B2P  H3   H   HCH3   0   0.227   0.2371   2.5791  -0.4175
 B2P  H4   H   HCH3   0   0.239  -0.5503   1.6440  -1.6985
 B2P  H5   H   HCH3   0   0.243  -0.3352   0.1295   2.3368
 B2P  H6   H   HCH3   0   0.231   0.3301   1.7221   1.9277
 B2P  H7   H   HCH3   0   0.236  -1.4127   1.4718   1.9705

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   deloc   1.242  0.020  1.242
 B2P  OXT  C   deloc   1.241  0.020  1.241
 B2P  C    CA  single  1.561  0.020  1.561
 B2P  CB   CA  single  1.513  0.020  1.513
 B2P  CA   CM  single  1.514  0.020  1.514
 B2P  CA   BR  single  2.020  0.020  2.020
 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  116.17  3.000
 B2P  CA   C   O    116.20  3.000
 B2P  OXT  C   O    127.63  3.000
 B2P  CM   CA  CB   111.66  3.000
 B2P  CM   CA  BR   107.14  3.000
 B2P  CB   CA  BR   107.05  3.000
 B2P  BR   CA  C    104.20  3.000
 B2P  CM   CA  C    112.30  3.000
 B2P  CB   CA  C    113.84  3.000
 B2P  H4   CB  H3   108.83  3.000
 B2P  H4   CB  H2   107.63  3.000
 B2P  H3   CB  H2   107.56  3.000
 B2P  H4   CB  CA   112.46  3.000
 B2P  H3   CB  CA   111.59  3.000
 B2P  H2   CB  CA   108.58  3.000
 B2P  H7   CM  H6   107.49  3.000
 B2P  H7   CM  H5   107.63  3.000
 B2P  H6   CM  H5   109.12  3.000
 B2P  H7   CM  CA   108.37  3.000
 B2P  H6   CM  CA   111.81  3.000
 B2P  H5   CM  CA   112.23  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  Var_01  CB  CA  C   O  13.07  30.0  3
 B2P  Var_02  H2  CB  CA  C  64.63  30.0  3
 B2P  Var_03  H5  CM  CA  C  54.82  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

