# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:00:03 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: [(1R)-1-amino-2-phenylethyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)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
 B1F  B1F  '[(1R)-1-amino-2-phenylethyl]boronic acid'  L-peptide  24  12  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B1F
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
 B1F  N    N  NH2   0  -0.807  -1.5422  -0.5642   1.1399
 B1F  CA   C  CH1   0  -0.282  -0.1040  -0.3313   1.2839
 B1F  CB   C  CH2   0  -0.564   0.4711   0.7477   0.3425
 B1F  CG   C  CR6   0   0.141   0.2867   0.3932  -1.1048
 B1F  CD1  C  CR16  0  -0.321  -0.8134   0.8488  -1.8286
 B1F  CD2  C  CR16  0  -0.306   1.1915  -0.4556  -1.7427
 B1F  CE1  C  CR16  0  -0.241  -1.0042   0.4715  -3.1527
 B1F  CE2  C  CR16  0  -0.240   1.0063  -0.8350  -3.0643
 B1F  CZ   C  CR16  0  -0.273  -0.0952  -0.3729  -3.7749
 B1F  B    B  B     0   0.532   0.1660  -0.0304   2.8254
 B1F  O1   O  OH1   0  -0.621   0.4602  -1.0766   3.6429
 B1F  O2   O  OH1   0  -0.626   0.0829   1.2184   3.3686
 B1F  HN1  H  HNH2  0   0.348  -1.7615  -0.8454   0.1909
 B1F  HN2  H  HNH2  0   0.340  -2.0549   0.2961   1.2942
 B1F  HA   H  HCH1  0   0.229   0.3942  -1.2755   1.0384
 B1F  HB1  H  HCH2  0   0.230  -0.0076   1.7129   0.5422
 B1F  HB2  H  HCH2  0   0.248   1.5362   0.8783   0.5564
 B1F  HD1  H  HCR6  0   0.246  -1.5248   1.5158  -1.3548
 B1F  HD2  H  HCR6  0   0.245   2.0542  -0.8212  -1.1971
 B1F  HE1  H  HCR6  0   0.253  -1.8635   0.8406  -3.6981
 B1F  HE2  H  HCR6  0   0.253   1.7238  -1.4900  -3.5423
 B1F  HZ   H  HCR6  0   0.253  -0.2412  -0.6667  -4.8063
 B1F  HO1  H  HOH1  0   0.485   0.5691  -0.8300   4.5677
 B1F  HO2  H  HOH1  0   0.478  -0.1085   1.9114   2.7307

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
 B1F  N    CA   single    1.458  0.019  1.458
 B1F  N    HN1  single    0.890  0.020  1.040
 B1F  N    HN2  single    0.890  0.020  1.040
 B1F  CA   CB   single    1.530  0.020  1.530
 B1F  CA   B    single    1.594  0.020  1.594
 B1F  CA   HA   single    0.970  0.020  0.970
 B1F  CB   CG   single    1.501  0.020  1.501
 B1F  CB   HB1  single    0.970  0.020  1.090
 B1F  CB   HB2  single    0.970  0.020  1.090
 B1F  CG   CD1  aromatic  1.393  0.020  1.393
 B1F  CG   CD2  aromatic  1.395  0.020  1.395
 B1F  CD1  CE1  aromatic  1.390  0.020  1.390
 B1F  CD1  HD1  single    0.930  0.020  1.080
 B1F  CD2  CE2  aromatic  1.387  0.020  1.387
 B1F  CD2  HD2  single    0.930  0.020  1.080
 B1F  CE1  CZ   aromatic  1.388  0.020  1.388
 B1F  CE1  HE1  single    0.930  0.020  1.080
 B1F  CE2  CZ   aromatic  1.390  0.020  1.390
 B1F  CE2  HE2  single    0.930  0.020  1.080
 B1F  CZ   HZ   single    0.930  0.020  1.080
 B1F  B    O1   single    1.360  0.020  1.360
 B1F  B    O2   single    1.364  0.020  1.364
 B1F  O1   HO1  single    0.850  0.020  0.980
 B1F  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
 B1F  HN2  N    HN1  105.58  3.000
 B1F  HN2  N    CA   110.31  3.000
 B1F  HN1  N    CA   110.40  3.000
 B1F  HA   CA   B    107.60  3.000
 B1F  HA   CA   CB   109.00  3.000
 B1F  B    CA   CB   113.26  3.000
 B1F  HA   CA   N    110.00  3.000
 B1F  B    CA   N    106.95  3.000
 B1F  CB   CA   N    110.50  1.700
 B1F  HB2  CB   HB1  106.53  3.000
 B1F  HB2  CB   CG   109.64  3.000
 B1F  HB1  CB   CG   109.27  3.000
 B1F  HB2  CB   CA   109.09  3.000
 B1F  HB1  CB   CA   109.99  3.000
 B1F  CG   CB   CA   112.16  3.000
 B1F  CD2  CG   CD1  118.26  3.000
 B1F  CD2  CG   CB   120.32  3.000
 B1F  CD1  CG   CB   121.36  3.000
 B1F  HD1  CD1  CE1  119.55  3.000
 B1F  HD1  CD1  CG   119.48  3.000
 B1F  CE1  CD1  CG   120.96  3.000
 B1F  HD2  CD2  CE2  119.56  3.000
 B1F  HD2  CD2  CG   119.42  3.000
 B1F  CE2  CD2  CG   121.03  3.000
 B1F  HE1  CE1  CZ   120.10  3.000
 B1F  HE1  CE1  CD1  119.75  3.000
 B1F  CZ   CE1  CD1  120.15  3.000
 B1F  HE2  CE2  CZ   120.04  3.000
 B1F  HE2  CE2  CD2  119.83  3.000
 B1F  CZ   CE2  CD2  120.13  3.000
 B1F  HZ   CZ   CE2  120.26  3.000
 B1F  HZ   CZ   CE1  120.27  3.000
 B1F  CE2  CZ   CE1  119.48  3.000
 B1F  O2   B    O1   118.56  3.000
 B1F  O2   B    CA   123.20  3.000
 B1F  O1   B    CA   118.22  3.000
 B1F  HO1  O1   B    113.87  3.000
 B1F  HO2  O2   B    114.07  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
 B1F  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 B1F  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 B1F  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 B1F  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 B1F  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 B1F  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 B1F  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 B1F  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 B1F  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 B1F  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 B1F  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 B1F  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 B1F  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 B1F  Var_01    CD1  CG   CB   CA    93.98  30.0  2

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
 B1F  chir_01  CA  N  CB  B  negativ

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
 B1F  plan-1  CB   0.020
 B1F  plan-1  CG   0.020
 B1F  plan-1  CD1  0.020
 B1F  plan-1  CD2  0.020
 B1F  plan-1  CE1  0.020
 B1F  plan-1  CE2  0.020
 B1F  plan-1  CZ   0.020
 B1F  plan-1  HD1  0.020
 B1F  plan-1  HD2  0.020
 B1F  plan-1  HE1  0.020
 B1F  plan-1  HE2  0.020
 B1F  plan-1  HZ   0.020

