# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:39:25 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: [(1R)-1-amino-2-methylpropyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 B2V  B2V  '[(1R)-1-amino-2-methylpropyl]boronic acid'  peptide  20  8  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B2V
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
 B2V  N     N  NH2   0  -0.813   0.2382   1.8839  -0.4886
 B2V  CA    C  CH1   0  -0.220   0.1551   0.4098  -0.5033
 B2V  CB    C  CH1   0  -0.256   1.2366  -0.1921   0.4052
 B2V  CG1   C  CH3   0  -0.675   1.1534  -1.7165   0.4080
 B2V  CG2   C  CH3   0  -0.643   2.6354   0.2562  -0.0057
 B2V  B     B  B     0   0.496  -1.3059  -0.0955  -0.1261
 B2V  O1    O  OH1   0  -0.624  -2.0396  -0.7466  -1.0756
 B2V  O2    O  OH1   0  -0.632  -1.7655   0.1959   1.1267
 B2V  HN1   H  HNH2  0   0.345  -0.4297   2.2674  -1.1465
 B2V  HN2   H  HNH2  0   0.336  -0.0489   2.2309   0.4197
 B2V  HA    H  HCH1  0   0.199   0.3933   0.0975  -1.5285
 B2V  HB    H  HCH1  0   0.207   1.0543   0.1558   1.4300
 B2V  HG11  H  HCH3  0   0.214   1.2956  -2.1165  -0.5993
 B2V  HG12  H  HCH3  0   0.231   1.9278  -2.1490   1.0438
 B2V  HG13  H  HCH3  0   0.232   0.1944  -2.0844   0.7790
 B2V  HG21  H  HCH3  0   0.226   2.7259   1.3413  -0.0039
 B2V  HG22  H  HCH3  0   0.216   3.3914  -0.1482   0.6704
 B2V  HG23  H  HCH3  0   0.205   2.8708  -0.0973  -1.0129
 B2V  HO1   H  HOH1  0   0.480  -2.9277  -1.0107  -0.8125
 B2V  HO2   H  HOH1  0   0.479  -2.6690  -0.0729   1.3204

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
 B2V  N    CA    single  1.458  0.019  1.458
 B2V  N    HN1   single  0.890  0.020  1.040
 B2V  N    HN2   single  0.890  0.020  1.040
 B2V  CA   CB    single  1.540  0.027  1.540
 B2V  CA   B     single  1.591  0.020  1.591
 B2V  CA   HA    single  0.970  0.020  0.970
 B2V  CB   CG1   single  1.527  0.020  1.527
 B2V  CB   CG2   single  1.525  0.020  1.525
 B2V  CB   HB    single  0.970  0.020  1.090
 B2V  CG1  HG11  single  0.970  0.020  1.090
 B2V  CG1  HG12  single  0.970  0.020  1.090
 B2V  CG1  HG13  single  0.970  0.020  1.090
 B2V  CG2  HG21  single  0.970  0.020  1.090
 B2V  CG2  HG22  single  0.970  0.020  1.090
 B2V  CG2  HG23  single  0.970  0.020  1.090
 B2V  B    O1    single  1.365  0.020  1.365
 B2V  B    O2    single  1.366  0.020  1.366
 B2V  O1   HO1   single  0.850  0.020  0.980
 B2V  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
 B2V  HN2   N    HN1   105.40  3.000
 B2V  HN2   N    CA    109.55  3.000
 B2V  HN1   N    CA    109.54  3.000
 B2V  HA    CA   B     109.28  3.000
 B2V  HA    CA   CB    109.00  3.000
 B2V  B     CA   CB    112.46  3.000
 B2V  HA    CA   N     110.00  3.000
 B2V  B     CA   N     111.49  3.000
 B2V  CB    CA   N     111.50  1.700
 B2V  HB    CB   CG2   108.10  3.000
 B2V  HB    CB   CG1   107.80  3.000
 B2V  CG2   CB   CG1   110.12  3.000
 B2V  HB    CB   CA    108.13  3.000
 B2V  CG2   CB   CA    111.80  3.000
 B2V  CG1   CB   CA    110.74  3.000
 B2V  HG13  CG1  HG12  106.96  3.000
 B2V  HG13  CG1  HG11  107.70  3.000
 B2V  HG12  CG1  HG11  107.43  3.000
 B2V  HG13  CG1  CB    112.63  3.000
 B2V  HG12  CG1  CB    110.98  3.000
 B2V  HG11  CG1  CB    110.89  3.000
 B2V  HG23  CG2  HG22  107.56  3.000
 B2V  HG23  CG2  HG21  107.81  3.000
 B2V  HG22  CG2  HG21  108.09  3.000
 B2V  HG23  CG2  CB    110.52  3.000
 B2V  HG22  CG2  CB    111.06  3.000
 B2V  HG21  CG2  CB    111.64  3.000
 B2V  O2    B    O1    123.97  3.000
 B2V  O2    B    CA    117.29  3.000
 B2V  O1    B    CA    118.69  3.000
 B2V  HO1   O1   B     115.88  3.000
 B2V  HO2   O2   B     116.16  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
 B2V  Var_01  HG11  CG1  CB  CA  60.03  30.0  3
 B2V  Var_02  HG21  CG2  CB  CA  57.15  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
 B2V  chir_01  CA  N  CB  B  negativ

