# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:05:55 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1c(F)cccc1F)[B-](O)(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
 E06  E06  '[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron'  ligand  28  17  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E06
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
 E06  O6    O  O      0  -0.499  -0.2056  -1.4115   1.7074
 E06  C5    C  C      0   0.506  -0.2495  -0.7508   0.6761
 E06  N4    N  NH1    0  -0.594   0.7934  -0.3939  -0.0604
 E06  C3    C  CH1    0  -0.292   2.1900  -0.6860   0.2488
 E06  B     B  B     -1   0.453   3.1272   0.5230  -0.3886
 E06  O2    O  OB     0  -0.735   2.7434   1.8360   0.1496
 E06  O1    O  OB     0  -0.746   4.5203   0.1601  -0.0663
 E06  C16   C  CH3    0  -0.674   2.5497  -2.0875  -0.2433
 E06  C7    C  CR6    0  -0.453  -1.5764  -0.2551   0.1624
 E06  C14   C  CR6    0   0.575  -1.9760   1.0618   0.3146
 E06  F15   F  F      0  -0.299  -1.1133   1.9189   0.8756
 E06  C8    C  CR6    0   0.560  -2.4985  -1.1199  -0.4030
 E06  F9    F  F      0  -0.300  -2.1378  -2.3997  -0.5620
 E06  C11   C  CR16   0  -0.421  -3.7518  -0.7169  -0.8172
 E06  C12   C  CR16   0  -0.230  -4.1036   0.6149  -0.6446
 E06  C13   C  CR16   0  -0.419  -3.2193   1.5198  -0.0754
 E06  OXO   O  OB     0  -0.750   2.8974   0.6631  -1.8416
 E06  H4    H  HNH1   0   0.393   0.6218   0.1422  -0.8978
 E06  H3    H  HCH1   0   0.181   2.2746  -0.6865   1.3420
 E06  H161  H  HCH3   0   0.209   1.9020  -2.8582   0.1814
 E06  H162  H  HCH3   0   0.196   2.4689  -2.1622  -1.3316
 E06  H163  H  HCH3   0   0.213   3.5768  -2.3363   0.0251
 E06  H2    H  H      0   0.420   2.4907   1.7431   1.0698
 E06  H1    H  H      0   0.428   5.1015   0.8672  -0.3607
 E06  HXO   H  H      0   0.420   3.1592  -0.1465  -2.2859
 E06  H13   H  HCR6   0   0.287  -3.4887   2.5578   0.0648
 E06  H11   H  HCR6   0   0.287  -4.4367  -1.4262  -1.2618
 E06  H12   H  HCR6   0   0.283  -5.0814   0.9515  -0.9598

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
 E06  O6   C5    double    1.226  0.020  1.226
 E06  C5   N4    single    1.326  0.020  1.326
 E06  C5   C7    single    1.507  0.020  1.507
 E06  N4   C3    single    1.460  0.020  1.460
 E06  C3   B     single    1.657  0.020  1.657
 E06  C3   C16   single    1.528  0.020  1.528
 E06  B    O2    single    1.470  0.020  1.470
 E06  B    O1    single    1.475  0.020  1.475
 E06  B    OXO   single    1.478  0.020  1.478
 E06  C7   C14   aromatic  1.385  0.020  1.385
 E06  C7   C8    aromatic  1.385  0.020  1.385
 E06  C14  F15   single    1.339  0.020  1.339
 E06  C14  C13   aromatic  1.381  0.020  1.381
 E06  C8   F9    single    1.339  0.020  1.339
 E06  C8   C11   aromatic  1.380  0.020  1.380
 E06  C11  C12   aromatic  1.388  0.020  1.388
 E06  C12  C13   aromatic  1.387  0.020  1.387
 E06  N4   H4    single    0.860  0.020  1.020
 E06  C3   H3    single    0.970  0.020  1.090
 E06  C16  H161  single    0.970  0.020  1.090
 E06  C16  H162  single    0.970  0.020  1.090
 E06  C16  H163  single    0.970  0.020  1.090
 E06  O2   H2    single    0.850  0.020  0.980
 E06  O1   H1    single    0.850  0.020  0.980
 E06  OXO  HXO   single    0.850  0.020  0.980
 E06  C13  H13   single    0.930  0.020  1.080
 E06  C11  H11   single    0.930  0.020  1.080
 E06  C12  H12   single    0.930  0.020  1.080

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
 E06  C7    C5   N4    114.50  3.000
 E06  C7    C5   O6    119.72  3.000
 E06  N4    C5   O6    125.77  3.000
 E06  H4    N4   C3    116.41  3.000
 E06  H4    N4   C5    118.06  3.000
 E06  C3    N4   C5    125.52  3.000
 E06  H3    C3   C16   107.61  3.000
 E06  H3    C3   B     109.89  3.000
 E06  C16   C3   B     114.33  3.000
 E06  H3    C3   N4    106.57  3.000
 E06  C16   C3   N4    109.90  3.000
 E06  B     C3   N4    108.27  3.000
 E06  OXO   B    O1    112.64  3.000
 E06  OXO   B    O2    103.58  3.000
 E06  O1    B    O2    112.73  3.000
 E06  OXO   B    C3    111.06  3.000
 E06  O1    B    C3    105.69  3.000
 E06  O2    B    C3    111.29  3.000
 E06  H2    O2   B     109.49  3.000
 E06  H1    O1   B     108.84  3.000
 E06  H163  C16  H162  107.39  3.000
 E06  H163  C16  H161  107.56  3.000
 E06  H162  C16  H161  107.14  3.000
 E06  H163  C16  C3    110.60  3.000
 E06  H162  C16  C3    111.44  3.000
 E06  H161  C16  C3    112.47  3.000
 E06  C8    C7   C14   116.53  3.000
 E06  C8    C7   C5    121.34  3.000
 E06  C14   C7   C5    121.98  3.000
 E06  C13   C14  F15   119.07  3.000
 E06  C13   C14  C7    122.97  3.000
 E06  F15   C14  C7    117.96  3.000
 E06  C11   C8   F9    119.21  3.000
 E06  C11   C8   C7    123.01  3.000
 E06  F9    C8   C7    117.77  3.000
 E06  H11   C11  C12   121.32  3.000
 E06  H11   C11  C8    120.46  3.000
 E06  C12   C11  C8    118.22  3.000
 E06  H12   C12  C13   119.54  3.000
 E06  H12   C12  C11   119.45  3.000
 E06  C13   C12  C11   121.01  3.000
 E06  H13   C13  C12   121.36  3.000
 E06  H13   C13  C14   120.39  3.000
 E06  C12   C13  C14   118.24  3.000
 E06  HXO   OXO  B     109.43  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
 E06  CONST_01  C12  C13  C14  C7     0.00   0.0  0
 E06  CONST_02  C12  C11  C8   C7     0.00   0.0  0
 E06  CONST_03  C11  C8   C7   C14    0.00   0.0  0
 E06  CONST_04  C11  C12  C13  C14    0.00   0.0  0
 E06  CONST_05  C13  C14  C7   C8     0.00   0.0  0
 E06  CONST_06  C13  C12  C11  C8     0.00   0.0  0
 E06  CONST_07  C13  C14  C7   C5   180.00   0.0  0
 E06  CONST_08  C11  C8   C7   C5   180.00   0.0  0
 E06  CONST_09  F9   C8   C7   C14  180.00   0.0  0
 E06  CONST_10  C8   C7   C14  F15  180.00   0.0  0
 E06  CONST_11  C12  C13  C14  F15  180.00   0.0  0
 E06  CONST_12  C12  C11  C8   F9   180.00   0.0  0
 E06  CONST_13  H13  C13  C14  C7   180.00   0.0  0
 E06  CONST_14  H11  C11  C8   C7   180.00   0.0  0
 E06  CONST_15  H12  C12  C13  C14  180.00   0.0  0
 E06  CONST_16  C7   C5   N4   C3   180.00   0.0  0
 E06  CONST_17  H4   N4   C5   C7     0.00   0.0  0
 E06  CONST_18  C3   N4   C5   O6     0.00   0.0  0
 E06  Var_01    C14  C7   C5   O6   103.18  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
 E06  chir_01  C3  N4  B  C16  positiv

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
 E06  plan-1  C5   0.020
 E06  plan-1  C7   0.020
 E06  plan-1  C14  0.020
 E06  plan-1  F15  0.020
 E06  plan-1  C8   0.020
 E06  plan-1  F9   0.020
 E06  plan-1  C11  0.020
 E06  plan-1  C12  0.020
 E06  plan-1  C13  0.020
 E06  plan-1  H13  0.020
 E06  plan-1  H11  0.020
 E06  plan-1  H12  0.020
 E06  plan-2  O6   0.020
 E06  plan-2  C5   0.020
 E06  plan-2  N4   0.020
 E06  plan-2  C3   0.020
 E06  plan-2  C7   0.020
 E06  plan-2  H4   0.020

