# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:18:09 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: [(1R,2R)-1-amino-2-methylbutyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](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
 B2I  B2I  '[(1R,2R)-1-amino-2-methylbutyl]boronic acid'  peptide  23  9  .  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_B2I
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
 B2I  N     N  NH2   0  -0.814   0.8969   2.0097   0.0943
 B2I  CA    C  CH1   0  -0.226   0.3902   0.6684   0.4522
 B2I  CB    C  CH1   0  -0.233  -0.9650   0.4169  -0.2271
 B2I  CG1   C  CH2   0  -0.434  -1.4487  -1.0070   0.0589
 B2I  CG2   C  CH3   0  -0.662  -1.9931   1.4559   0.2077
 B2I  CD1   C  CH3   0  -0.665  -2.7900  -1.3584  -0.5727
 B2I  B     B  B     0   0.493   1.4812  -0.4412   0.1242
 B2I  O1    O  OH1   0  -0.623   2.0955  -1.0822   1.1623
 B2I  O2    O  OH1   0  -0.634   1.7939  -0.6478  -1.1896
 B2I  HN1   H  HNH2  0   0.346   1.7060   2.2326   0.6614
 B2I  HN2   H  HNH2  0   0.338   1.2312   2.0012  -0.8625
 B2I  HA    H  HCH1  0   0.201   0.2050   0.6862   1.5337
 B2I  HB    H  HCH1  0   0.200  -0.8221   0.5075  -1.3128
 B2I  HG11  H  HCH2  0   0.227  -0.7046  -1.7247  -0.3008
 B2I  HG12  H  HCH2  0   0.207  -1.5106  -1.1516   1.1433
 B2I  HG21  H  HCH3  0   0.230  -1.5809   2.4605   0.1250
 B2I  HG22  H  HCH3  0   0.221  -2.8993   1.4163  -0.3981
 B2I  HG23  H  HCH3  0   0.205  -2.2859   1.2972   1.2498
 B2I  HD11  H  HCH3  0   0.222  -3.6097  -0.7849  -0.1394
 B2I  HD12  H  HCH3  0   0.215  -2.7839  -1.1651  -1.6477
 B2I  HD13  H  HCH3  0   0.227  -3.0218  -2.4146  -0.4301
 B2I  HO1   H  HOH1  0   0.480   2.7889  -1.7042   0.9175
 B2I  HO2   H  HOH1  0   0.479   2.4977  -1.2809  -1.3629

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
 B2I  N    CA    single  1.458  0.019  1.458
 B2I  N    HN1   single  0.890  0.020  1.040
 B2I  N    HN2   single  0.890  0.020  1.040
 B2I  CA   CB    single  1.540  0.027  1.540
 B2I  CA   B     single  1.590  0.020  1.590
 B2I  CA   HA    single  0.970  0.020  0.970
 B2I  CB   CG1   single  1.531  0.020  1.531
 B2I  CB   CG2   single  1.525  0.020  1.525
 B2I  CB   HB    single  0.970  0.020  1.090
 B2I  CG1  CD1   single  1.524  0.020  1.524
 B2I  CG1  HG11  single  0.970  0.020  1.090
 B2I  CG1  HG12  single  0.970  0.020  1.090
 B2I  CG2  HG21  single  0.970  0.020  1.090
 B2I  CG2  HG22  single  0.970  0.020  1.090
 B2I  CG2  HG23  single  0.970  0.020  1.090
 B2I  CD1  HD11  single  0.970  0.020  1.090
 B2I  CD1  HD12  single  0.970  0.020  1.090
 B2I  CD1  HD13  single  0.970  0.020  1.090
 B2I  B    O1    single  1.366  0.020  1.366
 B2I  B    O2    single  1.366  0.020  1.366
 B2I  O1   HO1   single  0.850  0.020  0.980
 B2I  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
 B2I  HN2   N    HN1   105.49  3.000
 B2I  HN2   N    CA    109.51  3.000
 B2I  HN1   N    CA    109.75  3.000
 B2I  HA    CA   B     109.30  3.000
 B2I  HA    CA   CB    109.00  3.000
 B2I  B     CA   CB    113.55  3.000
 B2I  HA    CA   N     110.00  3.000
 B2I  B     CA   N     110.38  3.000
 B2I  CB    CA   N     111.50  1.700
 B2I  HB    CB   CG2   108.26  3.000
 B2I  HB    CB   CG1   107.60  3.000
 B2I  CG2   CB   CG1   111.56  3.000
 B2I  HB    CB   CA    107.97  3.000
 B2I  CG2   CB   CA    110.92  3.000
 B2I  CG1   CB   CA    110.38  3.000
 B2I  HG12  CG1  HG11  106.09  3.000
 B2I  HG12  CG1  CD1   109.27  3.000
 B2I  HG11  CG1  CD1   108.12  3.000
 B2I  HG12  CG1  CB    109.00  3.000
 B2I  HG11  CG1  CB    109.49  3.000
 B2I  CD1   CG1  CB    114.53  3.000
 B2I  HG23  CG2  HG22  107.54  3.000
 B2I  HG23  CG2  HG21  107.90  3.000
 B2I  HG22  CG2  HG21  107.80  3.000
 B2I  HG23  CG2  CB    110.69  3.000
 B2I  HG22  CG2  CB    112.15  3.000
 B2I  HG21  CG2  CB    110.59  3.000
 B2I  HD13  CD1  HD12  107.53  3.000
 B2I  HD13  CD1  HD11  107.32  3.000
 B2I  HD12  CD1  HD11  107.59  3.000
 B2I  HD13  CD1  CG1   110.87  3.000
 B2I  HD12  CD1  CG1   111.24  3.000
 B2I  HD11  CD1  CG1   112.07  3.000
 B2I  O2    B    O1    123.84  3.000
 B2I  O2    B    CA    117.44  3.000
 B2I  O1    B    CA    118.63  3.000
 B2I  HO1   O1   B     115.70  3.000
 B2I  HO2   O2   B     116.11  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
 B2I  Var_01  HD11  CD1  CG1  CB  -66.69  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
 B2I  chir_01  CA  N   CB   B    negativ
 B2I  chir_02  CB  CA  CG1  CG2  negativ

