# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:30:31 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)CNC(=O)c1ccccc1F
#
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
 ZA4  ZA4  '[(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron'  ligand  25  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZA4
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
 ZA4  F9    F  F      0  -0.302   2.2935  -2.0356   0.0842
 ZA4  C8    C  CR6    0   0.533   2.5267  -0.7171   0.0250
 ZA4  C11   C  CR16   0  -0.405   3.7461  -0.2487   0.4721
 ZA4  C12   C  CR16   0  -0.241   3.9921   1.1168   0.4369
 ZA4  C13   C  CR16   0  -0.258   3.0201   1.9894  -0.0323
 ZA4  C14   C  CR16   0  -0.257   1.7990   1.4930  -0.4647
 ZA4  C7    C  CR6    0  -0.245   1.5302   0.1259  -0.4465
 ZA4  C5    C  C      0   0.503   0.2381  -0.4246  -0.9753
 ZA4  O6    O  O      0  -0.503   0.2331  -1.3439  -1.7872
 ZA4  N4    N  NH1    0  -0.625  -0.8558   0.1657  -0.4945
 ZA4  C3    C  CH2    0  -0.523  -2.2235  -0.1653  -0.8684
 ZA4  B     B  B     -1   0.429  -3.2920   0.2540   0.3204
 ZA4  O1    O  OB     0  -0.756  -3.0479   1.6935   0.5722
 ZA4  O2    O  OB     0  -0.737  -4.6706  -0.0327  -0.0997
 ZA4  OXT   O  OB     0  -0.745  -3.1125  -0.5618   1.5317
 ZA4  H11   H  HCR6   0   0.282   4.4892  -0.9424   0.8437
 ZA4  H12   H  HCR6   0   0.272   4.9455   1.4942   0.7811
 ZA4  H13   H  HCR6   0   0.266   3.2120   3.0533  -0.0636
 ZA4  H14   H  HCR6   0   0.273   1.0478   2.1774  -0.8389
 ZA4  H4    H  HNH1   0   0.393  -0.7368   0.9169   0.1676
 ZA4  H31C  H  HCH2   0   0.185  -2.4614   0.3202  -1.8265
 ZA4  H32C  H  HCH2   0   0.192  -2.2695  -1.2406  -1.0619
 ZA4  H1    H  H      0   0.426  -3.5615   1.9759   1.3345
 ZA4  H2    H  H      0   0.424  -4.8553   0.4341  -0.9177
 ZA4  HXT   H  H      0   0.420  -2.1859  -0.5683   1.7819

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
 ZA4  F9   C8    single    1.340  0.020  1.340
 ZA4  C8   C11   aromatic  1.381  0.020  1.381
 ZA4  C8   C7    aromatic  1.388  0.020  1.388
 ZA4  C11  C12   aromatic  1.388  0.020  1.388
 ZA4  C12  C13   aromatic  1.388  0.020  1.388
 ZA4  C13  C14   aromatic  1.387  0.020  1.387
 ZA4  C14  C7    aromatic  1.393  0.020  1.393
 ZA4  C7   C5    single    1.501  0.020  1.501
 ZA4  C5   O6    double    1.227  0.020  1.227
 ZA4  C5   N4    single    1.333  0.020  1.333
 ZA4  N4   C3    single    1.456  0.020  1.456
 ZA4  C3   B     single    1.653  0.020  1.653
 ZA4  B    O1    single    1.482  0.020  1.482
 ZA4  B    O2    single    1.469  0.020  1.469
 ZA4  B    OXT   single    1.471  0.020  1.471
 ZA4  C11  H11   single    0.930  0.020  1.080
 ZA4  C12  H12   single    0.930  0.020  1.080
 ZA4  C13  H13   single    0.930  0.020  1.080
 ZA4  C14  H14   single    0.930  0.020  1.080
 ZA4  N4   H4    single    0.860  0.020  1.020
 ZA4  C3   H31C  single    0.970  0.020  1.090
 ZA4  C3   H32C  single    0.970  0.020  1.090
 ZA4  O1   H1    single    0.850  0.020  0.980
 ZA4  O2   H2    single    0.850  0.020  0.980
 ZA4  OXT  HXT   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
 ZA4  C7    C8   C11   122.55  3.000
 ZA4  C7    C8   F9    119.19  3.000
 ZA4  C11   C8   F9    118.24  3.000
 ZA4  H11   C11  C12   121.18  3.000
 ZA4  H11   C11  C8    120.00  3.000
 ZA4  C12   C11  C8    118.82  3.000
 ZA4  H12   C12  C13   120.37  3.000
 ZA4  H12   C12  C11   119.43  3.000
 ZA4  C13   C12  C11   120.20  3.000
 ZA4  H13   C13  C14   119.95  3.000
 ZA4  H13   C13  C12   120.27  3.000
 ZA4  C14   C13  C12   119.79  3.000
 ZA4  H14   C14  C7    119.39  3.000
 ZA4  H14   C14  C13   119.48  3.000
 ZA4  C7    C14  C13   121.12  3.000
 ZA4  C5    C7   C14   121.43  3.000
 ZA4  C5    C7   C8    121.00  3.000
 ZA4  C14   C7   C8    117.51  3.000
 ZA4  N4    C5   O6    124.57  3.000
 ZA4  N4    C5   C7    114.65  3.000
 ZA4  O6    C5   C7    120.78  3.000
 ZA4  H4    N4   C3    116.67  3.000
 ZA4  H4    N4   C5    118.03  3.000
 ZA4  C3    N4   C5    125.29  3.000
 ZA4  H32C  C3   H31C  105.71  3.000
 ZA4  H32C  C3   B     110.46  3.000
 ZA4  H31C  C3   B     112.01  3.000
 ZA4  H32C  C3   N4    107.97  3.000
 ZA4  H31C  C3   N4    109.05  3.000
 ZA4  B     C3   N4    111.40  3.000
 ZA4  OXT   B    O2    103.98  3.000
 ZA4  OXT   B    O1    112.25  3.000
 ZA4  O2    B    O1    113.12  3.000
 ZA4  OXT   B    C3    111.88  3.000
 ZA4  O2    B    C3    110.58  3.000
 ZA4  O1    B    C3    105.20  3.000
 ZA4  H1    O1   B     109.39  3.000
 ZA4  H2    O2   B     109.23  3.000
 ZA4  HXT   OXT  B     109.65  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
 ZA4  CONST_01  C13  C12  C11  C8     0.00   0.0  0
 ZA4  CONST_02  C13  C14  C7   C8     0.00   0.0  0
 ZA4  CONST_03  C14  C7   C8   C11    0.00   0.0  0
 ZA4  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 ZA4  CONST_05  C7   C8   C11  C12    0.00   0.0  0
 ZA4  CONST_06  C7   C14  C13  C12    0.00   0.0  0
 ZA4  CONST_07  C12  C11  C8   F9   180.00   0.0  0
 ZA4  CONST_08  C14  C7   C8   F9   180.00   0.0  0
 ZA4  CONST_09  C5   C7   C8   C11  180.00   0.0  0
 ZA4  CONST_10  C5   C7   C14  C13  180.00   0.0  0
 ZA4  CONST_11  H12  C12  C11  C8   180.00   0.0  0
 ZA4  CONST_12  H14  C14  C7   C8   180.00   0.0  0
 ZA4  CONST_13  H13  C13  C12  C11  180.00   0.0  0
 ZA4  CONST_14  H11  C11  C12  C13  180.00   0.0  0
 ZA4  CONST_15  C3   N4   C5   C7   180.00   0.0  0
 ZA4  CONST_16  H4   N4   C5   C7     0.00   0.0  0
 ZA4  CONST_17  C3   N4   C5   O6     0.00   0.0  0
 ZA4  Var_01    O6   C5   C7   C8   -48.18  30.0  2
 ZA4  Var_02    B    C3   N4   C5   155.55  30.0  3
 ZA4  Var_03    O1   B    C3   N4    55.02  30.0  3

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
 ZA4  plan-1  F9   0.020
 ZA4  plan-1  C8   0.020
 ZA4  plan-1  C11  0.020
 ZA4  plan-1  C12  0.020
 ZA4  plan-1  C13  0.020
 ZA4  plan-1  C14  0.020
 ZA4  plan-1  C7   0.020
 ZA4  plan-1  C5   0.020
 ZA4  plan-1  H11  0.020
 ZA4  plan-1  H12  0.020
 ZA4  plan-1  H13  0.020
 ZA4  plan-1  H14  0.020
 ZA4  plan-2  C7   0.020
 ZA4  plan-2  C5   0.020
 ZA4  plan-2  O6   0.020
 ZA4  plan-2  N4   0.020
 ZA4  plan-2  C3   0.020
 ZA4  plan-2  H4   0.020

