# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:42:32 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: [(1R)-1-aminoethyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)B(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
 B2A  B2A  '[(1R)-1-aminoethyl]boronic acid'  peptide  14  6  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_B2A
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
 B2A  N    N  NH2   0  -0.839  -1.5263   0.9160   0.6881
 B2A  CA   C  CH1   0  -0.283  -0.7804  -0.3052   0.3827
 B2A  CB   C  CH3   0  -0.655  -1.3754  -1.1128  -0.7818
 B2A  B    B  B     0   0.567   0.7445   0.0118   0.0785
 B2A  O1   O  OH1   0  -0.691   1.6714  -0.9166   0.4527
 B2A  O2   O  OH1   0  -0.649   1.0358   1.1681  -0.5814
 B2A  H    H  HNH2  0   0.340  -1.4684   1.5553  -0.0951
 B2A  HN2  H  HNH2  0   0.355  -2.5116   0.6943   0.7781
 B2A  HA   H  HCH1  0   0.249  -0.8214  -0.9411   1.2741
 B2A  HB1  H  HCH3  0   0.216  -1.3780  -0.5289  -1.7056
 B2A  HB2  H  HCH3  0   0.201  -0.8196  -2.0329  -0.9753
 B2A  HB3  H  HCH3  0   0.249  -2.4092  -1.3964  -0.5686
 B2A  HO1  H  HOH1  0   0.474   2.5814  -0.7245   0.2047
 B2A  HO2  H  HOH1  0   0.464   1.9657   1.3251  -0.7738

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
 B2A  N   CA   single  1.458  0.019  1.458
 B2A  N   H    single  0.860  0.020  0.860
 B2A  N   HN2  single  0.890  0.020  1.040
 B2A  CA  CB   single  1.521  0.033  1.521
 B2A  CA  B    single  1.587  0.020  1.587
 B2A  CA  HA   single  0.970  0.020  0.970
 B2A  CB  HB1  single  0.970  0.020  1.090
 B2A  CB  HB2  single  0.970  0.020  1.090
 B2A  CB  HB3  single  0.970  0.020  1.090
 B2A  B   O1   single  1.364  0.020  1.364
 B2A  B   O2   single  1.363  0.020  1.363
 B2A  O1  HO1  single  0.850  0.020  0.980
 B2A  O2  HO2  single  0.850  0.020  0.980

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
 B2A  HN2  N   H    105.20  3.000
 B2A  HN2  N   CA   109.35  3.000
 B2A  H    N   CA   114.00  3.000
 B2A  HA   CA  B    107.93  3.000
 B2A  HA   CA  CB   109.00  3.000
 B2A  B    CA  CB   109.37  3.000
 B2A  HA   CA  N    110.00  3.000
 B2A  B    CA  N    111.29  3.000
 B2A  CB   CA  N    110.40  1.500
 B2A  HB3  CB  HB2  107.30  3.000
 B2A  HB3  CB  HB1  107.53  3.000
 B2A  HB2  CB  HB1  107.55  3.000
 B2A  HB3  CB  CA   110.77  3.000
 B2A  HB2  CB  CA   112.33  3.000
 B2A  HB1  CB  CA   111.14  3.000
 B2A  O2   B   O1   124.40  3.000
 B2A  O2   B   CA   117.89  3.000
 B2A  O1   B   CA   117.67  3.000
 B2A  HO1  O1  B    115.84  3.000
 B2A  HO2  O2  B    116.21  3.000

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
 B2A  chir_01  CA  N  CB  B  negativ

