# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:57:20 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B-](O)(O)CNC(=O)c1c(F)cccc1F
#
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
 ZA5  ZA5  '[(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron'  ligand  25  16  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZA5
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
 ZA5  F15   F  F      0  -0.300   2.3985  -2.3724   0.2166
 ZA5  C14   C  CR6    0   0.559   2.5559  -1.0564   0.0263
 ZA5  C13   C  CR16   0  -0.420   3.8116  -0.5661  -0.2683
 ZA5  C12   C  CR16   0  -0.230   3.9522   0.8004  -0.4692
 ZA5  C11   C  CR16   0  -0.418   2.8596   1.6509  -0.3840
 ZA5  C8    C  CR6    0   0.578   1.6247   1.1034  -0.0951
 ZA5  F9    F  F      0  -0.300   0.5620   1.9139  -0.0012
 ZA5  C7    C  CR6    0  -0.461   1.4311  -0.2518   0.1144
 ZA5  C5    C  C      0   0.506   0.0958  -0.8238   0.5129
 ZA5  O6    O  O      0  -0.502  -0.0716  -1.2456   1.6517
 ZA5  N4    N  NH1    0  -0.594  -0.8024  -0.8349  -0.4607
 ZA5  C3    C  CH2    0  -0.522  -2.2114  -1.1842  -0.3136
 ZA5  B     B  B     -1   0.445  -3.1978   0.1415  -0.2079
 ZA5  O1    O  OB     0  -0.749  -3.0185   1.0439  -1.3597
 ZA5  O2    O  OB     0  -0.742  -4.6080  -0.2763  -0.2994
 ZA5  OXT   O  OB     0  -0.741  -2.8659   0.7957   1.0694
 ZA5  H13   H  HCR6   0   0.287   4.6578  -1.2359  -0.3381
 ZA5  H12   H  HCR6   0   0.283   4.9275   1.2072  -0.6973
 ZA5  H11   H  HCR6   0   0.287   2.9644   2.7166  -0.5343
 ZA5  H4    H  HNH1   0   0.391  -0.5210  -0.4578  -1.3514
 ZA5  H31C  H  HCH2   0   0.187  -2.4694  -1.8025  -1.1806
 ZA5  H32C  H  HCH2   0   0.195  -2.2962  -1.8385   0.5579
 ZA5  H1    H  H      0   0.419  -2.1558   1.4599  -1.2976
 ZA5  H2    H  H      0   0.421  -4.7695  -0.9802   0.3325
 ZA5  HXT   H  H      0   0.420  -3.3927   1.5958   1.1544

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
 ZA5  F15  C14   single    1.339  0.020  1.339
 ZA5  C14  C13   aromatic  1.380  0.020  1.380
 ZA5  C14  C7    aromatic  1.386  0.020  1.386
 ZA5  C13  C12   aromatic  1.388  0.020  1.388
 ZA5  C12  C11   aromatic  1.387  0.020  1.387
 ZA5  C11  C8    aromatic  1.381  0.020  1.381
 ZA5  C8   F9    single    1.340  0.020  1.340
 ZA5  C8   C7    aromatic  1.385  0.020  1.385
 ZA5  C7   C5    single    1.506  0.020  1.506
 ZA5  C5   O6    double    1.226  0.020  1.226
 ZA5  C5   N4    single    1.325  0.020  1.325
 ZA5  N4   C3    single    1.459  0.020  1.459
 ZA5  C3   B     single    1.656  0.020  1.656
 ZA5  B    O1    single    1.474  0.020  1.474
 ZA5  B    O2    single    1.474  0.020  1.474
 ZA5  B    OXT   single    1.473  0.020  1.473
 ZA5  C13  H13   single    0.930  0.020  1.080
 ZA5  C12  H12   single    0.930  0.020  1.080
 ZA5  C11  H11   single    0.930  0.020  1.080
 ZA5  N4   H4    single    0.860  0.020  1.020
 ZA5  C3   H31C  single    0.970  0.020  1.090
 ZA5  C3   H32C  single    0.970  0.020  1.090
 ZA5  O1   H1    single    0.850  0.020  0.980
 ZA5  O2   H2    single    0.850  0.020  0.980
 ZA5  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
 ZA5  C7    C14  C13   123.08  3.000
 ZA5  C7    C14  F15   117.79  3.000
 ZA5  C13   C14  F15   119.11  3.000
 ZA5  H13   C13  C12   121.40  3.000
 ZA5  H13   C13  C14   120.39  3.000
 ZA5  C12   C13  C14   118.21  3.000
 ZA5  H12   C12  C11   119.52  3.000
 ZA5  H12   C12  C13   119.49  3.000
 ZA5  C11   C12  C13   120.99  3.000
 ZA5  H11   C11  C8    120.42  3.000
 ZA5  H11   C11  C12   121.29  3.000
 ZA5  C8    C11  C12   118.29  3.000
 ZA5  C7    C8   F9    118.07  3.000
 ZA5  C7    C8   C11   122.98  3.000
 ZA5  F9    C8   C11   118.95  3.000
 ZA5  C5    C7   C8    122.38  3.000
 ZA5  C5    C7   C14   121.05  3.000
 ZA5  C8    C7   C14   116.44  3.000
 ZA5  N4    C5   O6    125.96  3.000
 ZA5  N4    C5   C7    114.19  3.000
 ZA5  O6    C5   C7    119.83  3.000
 ZA5  H4    N4   C3    116.65  3.000
 ZA5  H4    N4   C5    117.22  3.000
 ZA5  C3    N4   C5    125.64  3.000
 ZA5  H32C  C3   H31C  105.96  3.000
 ZA5  H32C  C3   B     112.47  3.000
 ZA5  H31C  C3   B     111.22  3.000
 ZA5  H32C  C3   N4    107.37  3.000
 ZA5  H31C  C3   N4    106.42  3.000
 ZA5  B     C3   N4    112.95  3.000
 ZA5  OXT   B    O2    113.29  3.000
 ZA5  OXT   B    O1    112.23  3.000
 ZA5  O2    B    O1    103.97  3.000
 ZA5  OXT   B    C3    106.07  3.000
 ZA5  O2    B    C3    109.82  3.000
 ZA5  O1    B    C3    111.58  3.000
 ZA5  H1    O1   B     108.91  3.000
 ZA5  H2    O2   B     109.15  3.000
 ZA5  HXT   OXT  B     108.82  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
 ZA5  CONST_01  C11  C12  C13  C14    0.00   0.0  0
 ZA5  CONST_02  C11  C8   C7   C14    0.00   0.0  0
 ZA5  CONST_03  C8   C7   C14  C13    0.00   0.0  0
 ZA5  CONST_04  C8   C11  C12  C13    0.00   0.0  0
 ZA5  CONST_05  C7   C14  C13  C12    0.00   0.0  0
 ZA5  CONST_06  C7   C8   C11  C12    0.00   0.0  0
 ZA5  CONST_07  C12  C13  C14  F15  180.00   0.0  0
 ZA5  CONST_08  C8   C7   C14  F15  180.00   0.0  0
 ZA5  CONST_09  F9   C8   C7   C14  180.00   0.0  0
 ZA5  CONST_10  C5   C7   C14  C13  180.00   0.0  0
 ZA5  CONST_11  F9   C8   C11  C12  180.00   0.0  0
 ZA5  CONST_12  C5   C7   C8   C11  180.00   0.0  0
 ZA5  CONST_13  H12  C12  C13  C14  180.00   0.0  0
 ZA5  CONST_14  H11  C11  C12  C13  180.00   0.0  0
 ZA5  CONST_15  H13  C13  C12  C11  180.00   0.0  0
 ZA5  CONST_16  C3   N4   C5   C7   180.00   0.0  0
 ZA5  CONST_17  H4   N4   C5   C7     0.00   0.0  0
 ZA5  CONST_18  C3   N4   C5   O6     0.00   0.0  0
 ZA5  Var_01    O6   C5   C7   C14   67.32  30.0  2
 ZA5  Var_02    B    C3   N4   C5    99.46  30.0  3
 ZA5  Var_03    O1   B    C3   N4    55.40  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
 ZA5  plan-1  F15  0.020
 ZA5  plan-1  C14  0.020
 ZA5  plan-1  C13  0.020
 ZA5  plan-1  C12  0.020
 ZA5  plan-1  C11  0.020
 ZA5  plan-1  C8   0.020
 ZA5  plan-1  F9   0.020
 ZA5  plan-1  C7   0.020
 ZA5  plan-1  C5   0.020
 ZA5  plan-1  H13  0.020
 ZA5  plan-1  H12  0.020
 ZA5  plan-1  H11  0.020
 ZA5  plan-2  C7   0.020
 ZA5  plan-2  C5   0.020
 ZA5  plan-2  O6   0.020
 ZA5  plan-2  N4   0.020
 ZA5  plan-2  C3   0.020
 ZA5  plan-2  H4   0.020

