# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:11:00 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4,5,6,7-tetrabromo-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1c(Br)c(Br)c2nc[nH]c2c1Br
#
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
 K17  K17  4,5,6,7-tetrabromo-1H-benzimidazole  ligand  15  13  .  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_K17
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
 K17  BR3  BR  BR    0   0.044  -1.7582  -0.3621   2.4625
 K17  C3   C   CR6   0  -0.157   0.0588  -0.5651   2.0844
 K17  C2   C   CR6   0  -0.124   0.6097  -0.3500   0.8287
 K17  BR2  BR  BR    0   0.042  -0.5084   0.1702  -0.5784
 K17  C7   C   CR56  0   0.439   0.9158  -0.9510   3.1043
 K17  N8   N   NR15  0  -0.658   0.7193  -1.2373   4.4208
 K17  C9   C   CR15  0   0.130   1.9279  -1.5567   4.9387
 K17  N5   N   N     0  -0.427   2.8961  -1.5012   4.0682
 K17  C6   C   CR56  0   0.216   2.2920  -1.1231   2.9037
 K17  C4   C   CR6   0  -0.211   2.8377  -0.9054   1.6411
 K17  BR4  BR  BR    0   0.032   4.6743  -1.1498   1.4281
 K17  C1   C   CR6   0  -0.103   1.9964  -0.5201   0.6070
 K17  BR1  BR  BR    0   0.037   2.7110  -0.2254  -1.0986
 K17  HN8  H   HNR5  0   0.435  -0.1538  -1.2276   4.9272
 K17  H9   H   HCR5  0   0.305   2.0383  -1.8257   5.9780

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
 K17  BR3  C3   single    1.867  0.020  1.867
 K17  C3   C2   aromatic  1.388  0.020  1.388
 K17  C3   C7   aromatic  1.387  0.020  1.387
 K17  C2   C1   aromatic  1.415  0.020  1.415
 K17  C2   BR2  single    1.871  0.020  1.871
 K17  C7   C6   aromatic  1.401  0.020  1.401
 K17  C7   N8   single    1.362  0.020  1.362
 K17  N8   C9   single    1.353  0.020  1.353
 K17  N8   HN8  single    0.860  0.020  1.020
 K17  C9   N5   double    1.303  0.020  1.303
 K17  C9   H9   single    0.930  0.020  1.080
 K17  N5   C6   single    1.365  0.020  1.365
 K17  C6   C4   aromatic  1.393  0.020  1.393
 K17  C4   BR4  single    1.865  0.020  1.865
 K17  C4   C1   aromatic  1.388  0.020  1.388
 K17  C1   BR1  single    1.873  0.020  1.873

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
 K17  C7   C3  C2   117.59  3.000
 K17  C7   C3  BR3  118.86  3.000
 K17  C2   C3  BR3  123.54  3.000
 K17  C1   C2  BR2  120.09  3.000
 K17  BR2  C2  C3   119.10  3.000
 K17  C1   C2  C3   120.81  3.000
 K17  C6   C7  N8   104.73  3.000
 K17  N8   C7  C3   132.87  3.000
 K17  C6   C7  C3   122.40  3.000
 K17  HN8  N8  C9   125.65  3.000
 K17  HN8  N8  C7   127.44  3.000
 K17  C9   N8  C7   106.91  3.000
 K17  H9   C9  N5   125.30  3.000
 K17  H9   C9  N8   121.26  3.000
 K17  N5   C9  N8   113.44  3.000
 K17  C6   N5  C9   104.64  3.000
 K17  C4   C6  N5   130.03  3.000
 K17  C4   C6  C7   119.69  3.000
 K17  N5   C6  C7   110.27  3.000
 K17  C1   C4  BR4  123.25  3.000
 K17  C1   C4  C6   118.79  3.000
 K17  BR4  C4  C6   117.96  3.000
 K17  BR1  C1  C4   119.42  3.000
 K17  BR1  C1  C2   119.86  3.000
 K17  C4   C1  C2   120.72  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
 K17  CONST_01  C4   C1  C2  C3     0.00  0.0  0
 K17  CONST_02  C4   C6  C7  C3     0.00  0.0  0
 K17  CONST_03  C6   C7  C3  C2     0.00  0.0  0
 K17  CONST_04  C6   C4  C1  C2     0.00  0.0  0
 K17  CONST_05  C1   C2  C3  C7     0.00  0.0  0
 K17  CONST_06  C1   C4  C6  C7     0.00  0.0  0
 K17  CONST_07  C9   N5  C6  C7     0.00  0.0  0
 K17  CONST_08  N5   C9  N8  C7     0.00  0.0  0
 K17  CONST_09  N5   C6  C7  N8     0.00  0.0  0
 K17  CONST_10  C6   N5  C9  N8     0.00  0.0  0
 K17  CONST_11  C6   C7  N8  C9     0.00  0.0  0
 K17  CONST_12  C1   C2  C3  BR3  180.00  0.0  0
 K17  CONST_13  C6   C7  C3  BR3  180.00  0.0  0
 K17  CONST_14  N8   C7  C3  BR3    0.00  0.0  0
 K17  CONST_15  BR1  C1  C2  C3   180.00  0.0  0
 K17  CONST_16  BR4  C4  C1  C2   180.00  0.0  0
 K17  CONST_17  C7   C3  C2  BR2  180.00  0.0  0
 K17  CONST_18  C4   C1  C2  BR2  180.00  0.0  0
 K17  CONST_19  BR4  C4  C6  C7   180.00  0.0  0
 K17  CONST_20  BR4  C4  C6  N5     0.00  0.0  0
 K17  CONST_21  BR1  C1  C4  C6   180.00  0.0  0
 K17  CONST_22  H9   C9  N8  C7   180.00  0.0  0
 K17  CONST_23  HN8  N8  C9  N5   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
 K17  plan-1  BR3  0.020
 K17  plan-1  C3   0.020
 K17  plan-1  C2   0.020
 K17  plan-1  BR2  0.020
 K17  plan-1  C7   0.020
 K17  plan-1  N8   0.020
 K17  plan-1  C9   0.020
 K17  plan-1  N5   0.020
 K17  plan-1  C6   0.020
 K17  plan-1  C4   0.020
 K17  plan-1  BR4  0.020
 K17  plan-1  C1   0.020
 K17  plan-1  BR1  0.020
 K17  plan-1  HN8  0.020
 K17  plan-1  H9   0.020

