# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:11:35 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12
#
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
 KKE  KKE  1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea  ligand  35  21  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KKE
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
 KKE  C5   C  CR16  0  -0.194  -1.5851  -1.4885  -0.1935
 KKE  C4   C  CR16  0  -0.590  -0.5302  -0.5589  -0.6397
 KKE  C3   C  CR6   0   0.556  -0.7932   0.8772  -0.4273
 KKE  C2   C  CR16  0  -0.379  -2.0642   1.3621  -0.2796
 KKE  C1   C  CR56  0  -0.008  -3.0729   0.4306  -0.0534
 KKE  C6   C  CR56  0   0.006  -2.8090  -0.9751   0.0187
 KKE  C7   C  CH2   0  -0.187  -4.0844  -1.6938   0.3928
 KKE  C11  C  CR16  0  -0.255   5.8759  -0.3296  -0.8117
 KKE  C10  C  CR16  0  -0.235   4.7505   0.4572  -1.0022
 KKE  C12  C  CR16  0  -0.230   6.0752  -0.9841   0.3977
 KKE  C13  C  CR16  0  -0.251   5.1551  -0.8475   1.4278
 KKE  C14  C  CR16  0  -0.246   4.0297  -0.0541   1.2552
 KKE  C9   C  CR6   0   0.205   3.8393   0.5803   0.0359
 KKE  S1   S  S1    0   0.305   1.1998  -0.8418  -0.1383
 KKE  N1   N  NH1   0  -0.664   0.3611   1.5843  -0.3915
 KKE  N2   N  NH1   0  -0.664   2.6701   1.3785  -0.1612
 KKE  C8   C  C     0   0.507   1.4851   0.8569  -0.2370
 KKE  B1   B  B     1   0.533  -4.6874   0.6201   0.1858
 KKE  O1   O  O     0  -0.559  -4.9873  -0.7086   0.7918
 KKE  O2   O  OB    0  -0.716  -4.9542   1.7158   1.0650
 KKE  H1   H  HCR6  0   0.323  -1.3703  -2.5499  -0.1757
 KKE  H2   H  HCR6  0   0.441  -0.5293  -0.6721  -1.7425
 KKE  H3   H  HCR6  0   0.308  -2.2511   2.4270  -0.2250
 KKE  H4   H  HCH2  0   0.219  -4.4387  -2.2730  -0.4730
 KKE  H5   H  HCH2  0   0.236  -3.9044  -2.4157   1.1963
 KKE  H6   H  H     0   0.440  -5.4924  -0.0363  -1.5506
 KKE  H8   H  HCR6  0   0.289   4.5791   0.9637  -1.9429
 KKE  H9   H  HCR6  0   0.275   6.9533  -1.6000   0.5383
 KKE  H10  H  HCR6  0   0.278   5.3142  -1.3491   2.3725
 KKE  H11  H  HCR6  0   0.300   3.3215   0.0799   2.0631
 KKE  H12  H  HNH1  0   0.476   0.3746   2.5997  -0.3779
 KKE  H13  H  HNH1  0   0.466   2.7751   2.3842  -0.2590
 KKE  H14  H  H     0   0.451  -5.8883   1.9418   1.0598
 KKE  O3   O  OB    0  -0.716  -5.3347   0.8003  -1.1058
 KKE  H7   H  HCR6  0   0.278   6.5940  -0.4362  -1.6131

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
 KKE  C10  C11  aromatic  1.386  0.020  1.386
 KKE  C10  C9   aromatic  1.387  0.020  1.387
 KKE  S1   C8   double    1.725  0.020  1.725
 KKE  N2   C8   single    1.297  0.020  1.297
 KKE  N2   C9   single    1.429  0.020  1.429
 KKE  C11  C12  aromatic  1.390  0.020  1.390
 KKE  C8   N1   single    1.348  0.020  1.348
 KKE  C9   C14  aromatic  1.388  0.020  1.388
 KKE  N1   C3   single    1.354  0.020  1.354
 KKE  C12  C13  aromatic  1.388  0.020  1.388
 KKE  C14  C13  aromatic  1.388  0.020  1.388
 KKE  O2   B1   single    1.430  0.020  1.430
 KKE  C2   C3   aromatic  1.368  0.020  1.368
 KKE  C2   C1   aromatic  1.391  0.020  1.391
 KKE  C3   C4   aromatic  1.475  0.020  1.475
 KKE  C1   B1   single    1.643  0.020  1.643
 KKE  C1   C6   aromatic  1.432  0.020  1.432
 KKE  C4   C5   aromatic  1.475  0.020  1.475
 KKE  B1   O1   single    1.491  0.020  1.491
 KKE  B1   O3   single    1.456  0.020  1.456
 KKE  C6   C5   aromatic  1.344  0.020  1.344
 KKE  C6   C7   single    1.511  0.020  1.511
 KKE  O1   C7   single    1.395  0.020  1.395
 KKE  C5   H1   single    0.929  0.020  1.085
 KKE  C4   H2   single    0.929  0.020  1.085
 KKE  C2   H3   single    0.929  0.020  1.085
 KKE  C7   H4   single    0.939  0.020  1.096
 KKE  C7   H5   single    0.939  0.020  1.096
 KKE  O3   H6   single    0.832  0.020  0.971
 KKE  C11  H7   single    0.929  0.020  1.085
 KKE  C10  H8   single    0.929  0.020  1.085
 KKE  C12  H9   single    0.929  0.020  1.085
 KKE  C13  H10  single    0.929  0.020  1.085
 KKE  C14  H11  single    0.929  0.020  1.085
 KKE  N1   H12  single    0.868  0.020  1.013
 KKE  N2   H13  single    0.868  0.020  1.013
 KKE  O2   H14  single    0.832  0.020  0.971

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
 KKE  H1   C5   C6   123.53  3.000
 KKE  H1   C5   C4   118.73  3.000
 KKE  C6   C5   C4   117.27  3.000
 KKE  H2   C4   C3   104.05  3.000
 KKE  H2   C4   C5   103.72  3.000
 KKE  C3   C4   C5   116.26  3.000
 KKE  N1   C3   C2   127.15  3.000
 KKE  C2   C3   C4   121.74  3.000
 KKE  N1   C3   C4   111.11  3.000
 KKE  H3   C2   C1   121.68  3.000
 KKE  H3   C2   C3   120.96  3.000
 KKE  C1   C2   C3   116.98  3.000
 KKE  B1   C1   C6   106.67  3.000
 KKE  C6   C1   C2   122.12  3.000
 KKE  B1   C1   C2   131.21  3.000
 KKE  C7   C6   C1   108.90  3.000
 KKE  C7   C6   C5   128.75  3.000
 KKE  C1   C6   C5   122.33  3.000
 KKE  H5   C7   H4   106.46  3.000
 KKE  H5   C7   O1   111.24  3.000
 KKE  H4   C7   O1   112.87  3.000
 KKE  H5   C7   C6   110.88  3.000
 KKE  H4   C7   C6   109.11  3.000
 KKE  O1   C7   C6   106.33  3.000
 KKE  H7   C11  C12  120.22  3.000
 KKE  H7   C11  C10  119.56  3.000
 KKE  C12  C11  C10  120.22  3.000
 KKE  H8   C10  C9   120.34  3.000
 KKE  H8   C10  C11  120.91  3.000
 KKE  C9   C10  C11  118.75  3.000
 KKE  H9   C12  C13  119.85  3.000
 KKE  H9   C12  C11  119.85  3.000
 KKE  C13  C12  C11  120.30  3.000
 KKE  H10  C13  C14  119.54  3.000
 KKE  H10  C13  C12  120.34  3.000
 KKE  C14  C13  C12  120.11  3.000
 KKE  H11  C14  C9   120.62  3.000
 KKE  H11  C14  C13  120.56  3.000
 KKE  C9   C14  C13  118.81  3.000
 KKE  N2   C9   C14  119.26  3.000
 KKE  C14  C9   C10  121.81  3.000
 KKE  N2   C9   C10  118.94  3.000
 KKE  H12  N1   C8   121.81  3.000
 KKE  H12  N1   C3   122.25  3.000
 KKE  C8   N1   C3   115.60  3.000
 KKE  H13  N2   C8   119.14  3.000
 KKE  H13  N2   C9   118.79  3.000
 KKE  C8   N2   C9   122.06  3.000
 KKE  N2   C8   N1   123.48  3.000
 KKE  N1   C8   S1   113.58  3.000
 KKE  N2   C8   S1   122.94  3.000
 KKE  O2   B1   O1   113.29  3.000
 KKE  O1   B1   O3   112.42  3.000
 KKE  O2   B1   O3   111.57  3.000
 KKE  O3   B1   C1   108.78  3.000
 KKE  O1   B1   C1    98.87  3.000
 KKE  O2   B1   C1   111.17  3.000
 KKE  B1   O1   C7   112.52  3.000
 KKE  H14  O2   B1   110.99  3.000
 KKE  H6   O3   B1   112.09  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
 KKE  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 KKE  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 KKE  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 KKE  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 KKE  CONST_07  C14  C9   C10  C11     0.00   0.0  0
 KKE  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 KKE  CONST_09  C13  C12  C11  C10     0.00   0.0  0
 KKE  CONST_10  C13  C14  C9   C10     0.00   0.0  0
 KKE  CONST_11  C9   C10  C11  C12     0.00   0.0  0
 KKE  CONST_12  C9   C14  C13  C12     0.00   0.0  0
 KKE  CONST_14  N1   C3   C2   C1    180.00   0.0  0
 KKE  CONST_15  N2   C9   C10  C11   180.00   0.0  0
 KKE  CONST_16  N2   C9   C14  C13   180.00   0.0  0
 KKE  CONST_17  H3   C2   C3   C4    180.00   0.0  0
 KKE  CONST_18  H1   C5   C4   C3    180.00   0.0  0
 KKE  CONST_20  H10  C13  C12  C11   180.00   0.0  0
 KKE  CONST_21  H9   C12  C11  C10   180.00   0.0  0
 KKE  CONST_22  H11  C14  C9   C10   180.00   0.0  0
 KKE  CONST_23  H8   C10  C11  C12   180.00   0.0  0
 KKE  CONST_24  H7   C11  C12  C13   180.00   0.0  0
 KKE  CONST_25  C8   N1   C3   C4      0.00   0.0  0
 KKE  CONST_29  H12  N1   C3   C4    180.00   0.0  0
 KKE  CONST_31  S1   C8   N1   C3      0.00   0.0  0
 KKE  CONST_32  N2   C8   N1   C3    180.00   0.0  0
 KKE  CONST_33  S1   C8   N2   C9      0.00   0.0  0
 KKE  CONST_34  N1   C8   N2   C9    180.00   0.0  0
 KKE  Var_01    O1   C7   C6   C5    166.76  30.0  1
 KKE  Var_02    O1   B1   C1   C2   -162.00  30.0  1

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
 KKE  plan-1  C11  0.020
 KKE  plan-1  C10  0.020
 KKE  plan-1  C12  0.020
 KKE  plan-1  C13  0.020
 KKE  plan-1  C14  0.020
 KKE  plan-1  C9   0.020
 KKE  plan-1  N2   0.020
 KKE  plan-1  H8   0.020
 KKE  plan-1  H9   0.020
 KKE  plan-1  H10  0.020
 KKE  plan-1  H11  0.020
 KKE  plan-1  H7   0.020
 KKE  plan-2  C5   0.020
 KKE  plan-2  C4   0.020
 KKE  plan-2  C3   0.020
 KKE  plan-2  C2   0.020
 KKE  plan-2  C1   0.020
 KKE  plan-2  C6   0.020
 KKE  plan-2  C7   0.020
 KKE  plan-2  N1   0.020
 KKE  plan-2  B1   0.020
 KKE  plan-2  H1   0.020
 KKE  plan-2  H2   0.020
 KKE  plan-2  H3   0.020
 KKE  plan-3  C3   0.020
 KKE  plan-3  C9   0.020
 KKE  plan-3  S1   0.020
 KKE  plan-3  N1   0.020
 KKE  plan-3  N2   0.020
 KKE  plan-3  C8   0.020
 KKE  plan-3  H12  0.020
 KKE  plan-3  H13  0.020

