# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 04:42:22 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1c(Br)c(Br)c2NC(=O)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
 K32  K32  4,5,6,7-tetrabromo-1,3-dihydro-2H-benzimidazol-2-one  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_K32
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
 K32  BR1  BR  BR    0   0.045   3.6594  -3.3314  -0.9499
 K32  C5   C   CR6   0  -0.176   2.6776  -2.1126   0.0682
 K32  C2   C   CR6   0  -0.117   1.5495  -1.4426  -0.4196
 K32  BR2  BR  BR    0   0.043   0.9878  -1.7690  -2.1735
 K32  C7   C   CR56  0   0.427   3.0809  -1.8605   1.3617
 K32  N14  N   NR15  0  -0.736   4.1178  -2.3452   2.1103
 K32  C13  C   CR5   0   0.630   4.1126  -1.7880   3.3703
 K32  O10  O   O     0  -0.465   4.8885  -2.0018   4.2742
 K32  N6   N   NR15  0  -0.737   3.0306  -0.9346   3.3782
 K32  C8   C   CR56  0   0.428   2.3857  -0.9581   2.1723
 K32  C4   C   CR6   0  -0.176   1.2725  -0.2935   1.7041
 K32  BR3  BR  BR    0   0.045   0.3962   0.8934   2.8485
 K32  C3   C   CR6   0  -0.117   0.8522  -0.5410   0.3920
 K32  BR4  BR  BR    0   0.043  -0.6561   0.3507  -0.2621
 K32  H14  H   HNR5  0   0.432   4.8077  -3.0176   1.8107
 K32  H6   H   HNR5  0   0.432   2.7788  -0.3777   4.1809

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
 K32  BR1  C5   single    1.867  0.020  1.867
 K32  C5   C7   aromatic  1.378  0.020  1.378
 K32  C5   C2   aromatic  1.400  0.020  1.400
 K32  C2   C3   aromatic  1.399  0.020  1.399
 K32  C2   BR2  single    1.870  0.020  1.870
 K32  C7   C8   aromatic  1.398  0.020  1.398
 K32  C7   N14  single    1.368  0.020  1.368
 K32  N14  C13  single    1.378  0.020  1.378
 K32  N14  H14  single    0.860  0.020  1.020
 K32  C13  N6   single    1.378  0.020  1.378
 K32  C13  O10  double    1.210  0.020  1.210
 K32  N6   C8   single    1.368  0.020  1.368
 K32  N6   H6   single    0.860  0.020  1.020
 K32  C8   C4   aromatic  1.378  0.020  1.378
 K32  C4   BR3  single    1.867  0.020  1.867
 K32  C4   C3   aromatic  1.400  0.020  1.400
 K32  C3   BR4  single    1.870  0.020  1.870

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
 K32  C7   C5   C2   118.38  3.000
 K32  C2   C5   BR1  123.11  3.000
 K32  C7   C5   BR1  118.51  3.000
 K32  C3   C2   BR2  120.44  3.000
 K32  BR2  C2   C5   119.03  3.000
 K32  C3   C2   C5   120.53  3.000
 K32  C8   C7   N14  106.77  3.000
 K32  N14  C7   C5   132.12  3.000
 K32  C8   C7   C5   121.11  3.000
 K32  H14  N14  C13  122.93  3.000
 K32  H14  N14  C7   126.31  3.000
 K32  C13  N14  C7   110.75  3.000
 K32  N6   C13  O10  127.48  3.000
 K32  O10  C13  N14  127.53  3.000
 K32  N6   C13  N14  104.99  3.000
 K32  H6   N6   C8   126.39  3.000
 K32  H6   N6   C13  122.84  3.000
 K32  C8   N6   C13  110.76  3.000
 K32  C4   C8   N6   132.22  3.000
 K32  C4   C8   C7   121.05  3.000
 K32  N6   C8   C7   106.73  3.000
 K32  C3   C4   BR3  123.09  3.000
 K32  C3   C4   C8   118.40  3.000
 K32  BR3  C4   C8   118.51  3.000
 K32  BR4  C3   C4   119.05  3.000
 K32  BR4  C3   C2   120.42  3.000
 K32  C4   C3   C2   120.53  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
 K32  CONST_01  C4   C8   C7   C5     0.00  0.0  0
 K32  CONST_02  C4   C3   C2   C5     0.00  0.0  0
 K32  CONST_03  C8   C7   C5   C2     0.00  0.0  0
 K32  CONST_04  C8   C4   C3   C2     0.00  0.0  0
 K32  CONST_05  C3   C2   C5   C7     0.00  0.0  0
 K32  CONST_06  C3   C4   C8   C7     0.00  0.0  0
 K32  CONST_07  C13  N6   C8   C7     0.00  0.0  0
 K32  CONST_08  N6   C13  N14  C7     0.00  0.0  0
 K32  CONST_09  N6   C8   C7   N14    0.00  0.0  0
 K32  CONST_10  C8   N6   C13  N14    0.00  0.0  0
 K32  CONST_11  C8   C7   N14  C13    0.00  0.0  0
 K32  CONST_12  C8   C7   C5   BR1  180.00  0.0  0
 K32  CONST_13  N14  C7   C5   BR1    0.00  0.0  0
 K32  CONST_14  C3   C2   C5   BR1  180.00  0.0  0
 K32  CONST_15  BR4  C3   C2   C5   180.00  0.0  0
 K32  CONST_16  BR3  C4   C3   C2   180.00  0.0  0
 K32  CONST_17  C7   C5   C2   BR2  180.00  0.0  0
 K32  CONST_18  C4   C3   C2   BR2  180.00  0.0  0
 K32  CONST_19  BR3  C4   C8   C7   180.00  0.0  0
 K32  CONST_20  BR3  C4   C8   N6     0.00  0.0  0
 K32  CONST_21  BR4  C3   C4   C8   180.00  0.0  0
 K32  CONST_22  O10  C13  N14  C7   180.00  0.0  0
 K32  CONST_23  C8   N6   C13  O10  180.00  0.0  0
 K32  CONST_24  H6   N6   C8   C7   180.00  0.0  0
 K32  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
 K32  plan-1  BR1  0.020
 K32  plan-1  C5   0.020
 K32  plan-1  C2   0.020
 K32  plan-1  BR2  0.020
 K32  plan-1  C7   0.020
 K32  plan-1  N14  0.020
 K32  plan-1  C13  0.020
 K32  plan-1  O10  0.020
 K32  plan-1  N6   0.020
 K32  plan-1  C8   0.020
 K32  plan-1  C4   0.020
 K32  plan-1  BR3  0.020
 K32  plan-1  C3   0.020
 K32  plan-1  BR4  0.020
 K32  plan-1  H14  0.020
 K32  plan-1  H6   0.020

