# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:41:15 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: (L-aspartato-kappaO~4~)(trifluoro)beryllate(2-)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)O[Be--](F)(F)F)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
 BFD  BFD  (L-aspartato-kappaO~4~)(trifluoro)beryllate(2-)  L-peptide  19  13  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BFD
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
 BFD  N    N   NH2    0  -0.750  60.7097  16.1402  43.5161
 BFD  CA   C   CH1    0  -0.162  60.3601  15.6990  44.8528
 BFD  C    C   C      0   0.550  59.5644  16.7959  45.5286
 BFD  O    O   O      0  -0.480  59.8061  17.9719  45.4090
 BFD  CB   C   CH2    0  -0.530  61.5693  15.3520  45.7449
 BFD  CG   C   C      0   0.592  61.1681  14.8227  47.1227
 BFD  OD1  O   OC2    0  -0.595  60.6378  13.6696  47.1007
 BFD  OD2  O   O      0  -0.604  61.3721  15.5222  48.1135
 BFD  OXT  O   OH1    0  -0.523  58.5962  16.3237  46.2989
 BFD  BE   BE  BE    -2   0.552  59.9283  12.8752  48.4718
 BFD  F1   F   F      0  -0.641  59.4107  11.5590  47.8580
 BFD  F2   F   F      0  -0.627  61.0148  12.5982  49.5179
 BFD  F3   F   F      0  -0.634  58.7793  13.7166  49.0295
 BFD  H    H   HNH2   0   0.364  61.1845  15.3850  43.0376
 BFD  H2   H   HNH2   0   0.345  61.3761  16.9017  43.5679
 BFD  HA   H   HCH1   0   0.186  59.7318  14.8111  44.7634
 BFD  HB2  H   HCH2   0   0.269  62.1475  14.5902  45.2141
 BFD  HB3  H   HCH2   0   0.205  62.2023  16.2372  45.8425
 BFD  HXT  H   HOH1   0   0.483  58.1610  17.0502  46.7703

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
 BFD  N    CA   single  1.458  0.019  1.458
 BFD  N    H    single  0.860  0.020  0.860
 BFD  N    H2   single  0.890  0.020  1.040
 BFD  CA   C    single  1.525  0.021  1.525
 BFD  CA   CB   single  1.530  0.020  1.530
 BFD  CA   HA   single  0.970  0.020  0.970
 BFD  C    O    double  1.231  0.020  1.231
 BFD  C    OXT  single  1.324  0.020  1.324
 BFD  CB   CG   single  1.530  0.020  1.530
 BFD  CB   HB2  single  0.970  0.020  1.090
 BFD  CB   HB3  single  0.970  0.020  1.090
 BFD  CG   OD1  single  1.269  0.020  1.269
 BFD  CG   OD2  double  1.230  0.020  1.230
 BFD  OD1  BE   single  1.736  0.020  1.736
 BFD  OXT  HXT  single  0.850  0.020  0.980
 BFD  BE   F1   single  1.542  0.020  1.542
 BFD  BE   F2   single  1.533  0.020  1.533
 BFD  BE   F3   single  1.529  0.020  1.529

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
 BFD  H2   N    H    106.05  3.000
 BFD  H2   N    CA   109.88  3.000
 BFD  H    N    CA   114.00  3.000
 BFD  HA   CA   CB   109.00  3.000
 BFD  HA   CA   C    109.00  3.000
 BFD  CB   CA   C    110.10  1.900
 BFD  HA   CA   N    110.00  3.000
 BFD  CB   CA   N    110.50  1.700
 BFD  C    CA   N    111.00  2.800
 BFD  OXT  C    O    123.48  3.000
 BFD  OXT  C    CA   112.67  3.000
 BFD  O    C    CA   120.80  1.700
 BFD  HB3  CB   HB2  107.54  3.000
 BFD  HB3  CB   CG   110.60  3.000
 BFD  HB2  CB   CG   109.56  3.000
 BFD  HB3  CB   CA   108.88  3.000
 BFD  HB2  CB   CA   106.89  3.000
 BFD  CG   CB   CA   113.16  3.000
 BFD  OD2  CG   OD1  126.86  3.000
 BFD  OD2  CG   CB   119.04  3.000
 BFD  OD1  CG   CB   114.10  3.000
 BFD  BE   OD1  CG   124.93  3.000
 BFD  HXT  OXT  C    110.11  3.000
 BFD  F3   BE   F2   112.52  3.000
 BFD  F3   BE   F1   111.26  3.000
 BFD  F2   BE   F1   110.81  3.000
 BFD  F3   BE   OD1  110.07  3.000
 BFD  F2   BE   OD1  109.38  3.000
 BFD  F1   BE   OD1  102.32  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
 BFD  Var_01  OD1  CG  CB   CA   69.51  30.0  3
 BFD  Var_02  F1   BE  OD1  CG  178.03  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
 BFD  chir_01  CA  N  C  CB  positiv

