# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:33:49 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazole-2-thione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br
#
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
 K22  K22  4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazole-2-thione  ligand  16  14  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K22
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
 K22  BR1  BR  BR    0   0.058  -0.0617   0.2068   3.0283
 K22  C5   C   CR6   0  -0.182   0.9778  -0.7145   1.7851
 K22  C2   C   CR6   0  -0.114   0.7708  -0.6438   0.4062
 K22  BR2  BR  BR    0   0.052  -0.6149   0.4268  -0.2477
 K22  C7   C   CR56  0   0.426   2.0104  -1.5098   2.2440
 K22  N14  N   NR15  0  -0.674   2.4675  -1.7911   3.5032
 K22  C13  C   CR5   0   0.339   3.5245  -2.6430   3.4561
 K22  S10  S   S1    0  -0.347   4.3834  -3.2449   4.7370
 K22  N6   N   NR15  0  -0.673   3.7286  -2.8969   2.1376
 K22  C8   C   CR56  0   0.426   2.8227  -2.2223   1.3641
 K22  C4   C   CR6   0  -0.182   2.6287  -2.1626  -0.0024
 K22  BR4  BR  BR    0   0.058   3.7568  -3.1504  -1.1096
 K22  C3   C   CR6   0  -0.114   1.5892  -1.3627  -0.4804
 K22  BR3  BR  BR    0   0.052   1.2988  -1.2612  -2.3239
 K22  H6   H   HNR5  0   0.437   4.4640  -3.5034   1.8060
 K22  H14  H   HNR5  0   0.437   2.0918  -1.4378   4.3706

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
 K22  BR1  C5   single    1.864  0.020  1.864
 K22  C5   C2   aromatic  1.396  0.020  1.396
 K22  C5   C7   aromatic  1.382  0.020  1.382
 K22  C2   BR2  single    1.869  0.020  1.869
 K22  C2   C3   aromatic  1.404  0.020  1.404
 K22  C7   N14  single    1.369  0.020  1.369
 K22  C7   C8   aromatic  1.393  0.020  1.393
 K22  N14  C13  single    1.358  0.020  1.358
 K22  N14  H14  single    0.860  0.020  1.020
 K22  C13  S10  double    1.655  0.020  1.655
 K22  C13  N6   single    1.358  0.020  1.358
 K22  N6   C8   single    1.369  0.020  1.369
 K22  N6   H6   single    0.860  0.020  1.020
 K22  C8   C4   aromatic  1.382  0.020  1.382
 K22  C4   C3   aromatic  1.396  0.020  1.396
 K22  C4   BR4  single    1.864  0.020  1.864
 K22  C3   BR3  single    1.869  0.020  1.869

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
 K22  C7   C5   C2   117.90  3.000
 K22  C7   C5   BR1  118.66  3.000
 K22  C2   C5   BR1  123.43  3.000
 K22  C3   C2   BR2  120.29  3.000
 K22  C3   C2   C5   120.74  3.000
 K22  BR2  C2   C5   118.97  3.000
 K22  C8   C7   N14  106.33  3.000
 K22  C8   C7   C5   121.35  3.000
 K22  N14  C7   C5   132.33  3.000
 K22  H14  N14  C13  122.61  3.000
 K22  H14  N14  C7   126.47  3.000
 K22  C13  N14  C7   110.91  3.000
 K22  N6   C13  S10  127.25  3.000
 K22  N6   C13  N14  105.53  3.000
 K22  S10  C13  N14  127.22  3.000
 K22  H6   N6   C8   126.35  3.000
 K22  H6   N6   C13  122.73  3.000
 K22  C8   N6   C13  110.91  3.000
 K22  C4   C8   N6   132.31  3.000
 K22  C4   C8   C7   121.38  3.000
 K22  N6   C8   C7   106.32  3.000
 K22  C3   C4   BR4  123.43  3.000
 K22  BR4  C4   C8   118.67  3.000
 K22  C3   C4   C8   117.90  3.000
 K22  BR3  C3   C4   118.98  3.000
 K22  BR3  C3   C2   120.29  3.000
 K22  C4   C3   C2   120.73  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
 K22  CONST_01  C4   C3   C2   C5     0.00  0.0  0
 K22  CONST_02  C4   C8   C7   C5     0.00  0.0  0
 K22  CONST_03  C8   C7   C5   C2     0.00  0.0  0
 K22  CONST_04  C8   C4   C3   C2     0.00  0.0  0
 K22  CONST_05  C3   C2   C5   C7     0.00  0.0  0
 K22  CONST_06  C3   C4   C8   C7     0.00  0.0  0
 K22  CONST_07  N6   C13  N14  C7     0.00  0.0  0
 K22  CONST_08  C13  N6   C8   C7     0.00  0.0  0
 K22  CONST_09  N6   C8   C7   N14    0.00  0.0  0
 K22  CONST_10  C8   N6   C13  N14    0.00  0.0  0
 K22  CONST_11  C8   C7   N14  C13    0.00  0.0  0
 K22  CONST_12  C3   C2   C5   BR1  180.00  0.0  0
 K22  CONST_13  N14  C7   C5   BR1    0.00  0.0  0
 K22  CONST_14  C8   C7   C5   BR1  180.00  0.0  0
 K22  CONST_15  BR3  C3   C2   C5   180.00  0.0  0
 K22  CONST_16  BR4  C4   C3   C2   180.00  0.0  0
 K22  CONST_17  C7   C5   C2   BR2  180.00  0.0  0
 K22  CONST_18  C4   C3   C2   BR2  180.00  0.0  0
 K22  CONST_19  BR4  C4   C8   C7   180.00  0.0  0
 K22  CONST_20  BR4  C4   C8   N6     0.00  0.0  0
 K22  CONST_21  BR3  C3   C4   C8   180.00  0.0  0
 K22  CONST_22  S10  C13  N14  C7   180.00  0.0  0
 K22  CONST_23  C8   N6   C13  S10  180.00  0.0  0
 K22  CONST_24  H6   N6   C8   C7   180.00  0.0  0
 K22  CONST_25  H14  N14  C13  N6   180.00  0.0  0

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
 K22  plan-1  BR1  0.020
 K22  plan-1  C5   0.020
 K22  plan-1  C2   0.020
 K22  plan-1  BR2  0.020
 K22  plan-1  C7   0.020
 K22  plan-1  N14  0.020
 K22  plan-1  C13  0.020
 K22  plan-1  S10  0.020
 K22  plan-1  N6   0.020
 K22  plan-1  C8   0.020
 K22  plan-1  C4   0.020
 K22  plan-1  BR4  0.020
 K22  plan-1  C3   0.020
 K22  plan-1  BR3  0.020
 K22  plan-1  H6   0.020
 K22  plan-1  H14  0.020

