# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 11:33:08 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
#
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
 K68  K68  '2-(4,5,6,7-tetrabromobenzimidazol-1-yl)ethanoic acid'  ligand  20  17  .  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_K68
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
 K68  C1    C   CR6    0  -0.209  -1.2795   1.2481   0.1107
 K68  C2    C   CR56   0   0.199  -0.0303   1.8212   0.3300
 K68  C3    C   CR56   0   0.456   1.1280   1.0238   0.3977
 K68  C4    C   CR6    0  -0.145   1.0481  -0.3609   0.2593
 K68  C5    C   CR6    0  -0.128  -0.2047  -0.9240   0.0356
 K68  C6    C   CR6    0  -0.108  -1.3671  -0.1250  -0.0411
 K68  BR13  BR  BR     0   0.025  -2.7594   2.3829   0.0342
 K68  BR15  BR  BR     0   0.032  -3.0382  -0.9141  -0.3468
 K68  BR17  BR  BR     0   0.034  -0.3555  -2.7813  -0.1661
 K68  BR19  BR  BR     0   0.039   2.5735  -1.4358   0.3847
 K68  N21   N   N      0  -0.438   0.2814   3.1350   0.5031
 K68  C23   C   CR15   0   0.122   1.5725   3.1357   0.6702
 K68  N25   N   NR5    0  -0.489   2.1450   1.9106   0.6352
 K68  C28   C   CH2    0  -0.477   3.5796   1.7064   0.6465
 K68  C30   C   C      0   0.423   4.1548   1.3283  -0.7387
 K68  O32   O   O      0  -0.584   3.3718   1.3499  -1.6988
 K68  O34   O   OC    -1  -0.607   5.3694   1.0644  -0.7284
 K68  H23   H   HCR5   0   0.302   2.1725   4.0197   0.8315
 K68  H28   H   HCH2   0   0.282   4.0236   2.6509   0.9666
 K68  H28A  H   HCH2   0   0.274   3.8527   0.9725   1.4024

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
 K68  C2    C1    aromatic  1.392  0.020  1.392
 K68  C6    C1    aromatic  1.384  0.020  1.384
 K68  C1    BR13  single    1.867  0.020  1.867
 K68  C3    C2    aromatic  1.408  0.020  1.408
 K68  C2    N21   aromatic  1.361  0.020  1.361
 K68  C4    C3    aromatic  1.394  0.020  1.394
 K68  N25   C3    aromatic  1.370  0.020  1.370
 K68  BR19  C4    single    1.870  0.020  1.870
 K68  C4    C5    aromatic  1.392  0.020  1.392
 K68  BR17  C5    single    1.874  0.020  1.874
 K68  C5    C6    aromatic  1.413  0.020  1.413
 K68  C6    BR15  single    1.873  0.020  1.873
 K68  C23   N21   aromatic  1.302  0.020  1.302
 K68  N25   C23   aromatic  1.353  0.020  1.353
 K68  C23   H23   single    0.930  0.020  1.080
 K68  C28   N25   single    1.449  0.020  1.449
 K68  C30   C28   single    1.547  0.020  1.547
 K68  C28   H28   single    0.970  0.020  1.090
 K68  C28   H28A  single    0.970  0.020  1.090
 K68  O32   C30   deloc     1.239  0.020  1.239
 K68  C30   O34   deloc     1.243  0.020  1.243

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
 K68  BR13  C1   C6   123.26  3.000
 K68  BR13  C1   C2   117.89  3.000
 K68  C6    C1   C2   118.86  3.000
 K68  N21   C2   C3   110.62  3.000
 K68  N21   C2   C1   128.54  3.000
 K68  C3    C2   C1   120.85  3.000
 K68  N25   C3   C4   134.65  3.000
 K68  N25   C3   C2   104.62  3.000
 K68  C4    C3   C2   120.71  3.000
 K68  BR19  C4   C5   120.83  3.000
 K68  C5    C4   C3   118.00  3.000
 K68  BR19  C4   C3   121.17  3.000
 K68  BR17  C5   C6   119.24  3.000
 K68  C6    C5   C4   121.37  3.000
 K68  BR17  C5   C4   119.39  3.000
 K68  BR15  C6   C5   120.31  3.000
 K68  BR15  C6   C1   119.49  3.000
 K68  C5    C6   C1   120.20  3.000
 K68  C23   N21  C2   104.12  3.000
 K68  H23   C23  N25  120.65  3.000
 K68  H23   C23  N21  124.77  3.000
 K68  N25   C23  N21  114.58  3.000
 K68  C28   N25  C23  123.12  3.000
 K68  C28   N25  C3   130.17  3.000
 K68  C23   N25  C3   106.05  3.000
 K68  H28A  C28  H28  106.12  3.000
 K68  H28A  C28  C30  111.34  3.000
 K68  H28   C28  C30  108.83  3.000
 K68  H28A  C28  N25  110.42  3.000
 K68  H28   C28  N25  106.44  3.000
 K68  C30   C28  N25  113.30  3.000
 K68  O34   C30  O32  128.87  3.000
 K68  O34   C30  C28  114.07  3.000
 K68  O32   C30  C28  117.04  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
 K68  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 K68  CONST_02  N25   C3   C2   C1    180.00   0.0  0
 K68  CONST_03  C23   N21  C2   C1    180.00   0.0  0
 K68  CONST_04  C4    C5   C6   C1      0.00   0.0  0
 K68  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 K68  CONST_06  C5    C4   C3   C2      0.00   0.0  0
 K68  CONST_07  C23   N25  C3   C2      0.00   0.0  0
 K68  CONST_08  N25   C23  N21  C2      0.00   0.0  0
 K68  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 K68  CONST_10  C23   N21  C2   C3      0.00   0.0  0
 K68  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 K68  CONST_12  N21   C23  N25  C3      0.00   0.0  0
 K68  CONST_13  N21   C2   C3   C4    180.00   0.0  0
 K68  CONST_14  C23   N25  C3   C4    180.00   0.0  0
 K68  CONST_15  N25   C3   C4   C5    180.00   0.0  0
 K68  CONST_16  N21   C2   C1   C6    180.00   0.0  0
 K68  CONST_17  N25   C3   C2   N21     0.00   0.0  0
 K68  CONST_18  BR17  C5   C6   C1    180.00   0.0  0
 K68  CONST_19  BR15  C6   C1   C2    180.00   0.0  0
 K68  CONST_20  BR19  C4   C3   C2    180.00   0.0  0
 K68  CONST_21  C28   N25  C3   C2    180.00   0.0  0
 K68  CONST_22  BR13  C1   C2   C3    180.00   0.0  0
 K68  CONST_23  BR17  C5   C4   C3    180.00   0.0  0
 K68  CONST_24  C28   N25  C3   C4      0.00   0.0  0
 K68  CONST_25  BR15  C6   C5   C4    180.00   0.0  0
 K68  CONST_26  BR13  C1   C6   C5    180.00   0.0  0
 K68  CONST_27  BR19  C4   C5   C6    180.00   0.0  0
 K68  CONST_28  N21   C2   C1   BR13    0.00   0.0  0
 K68  CONST_29  N25   C3   C4   BR19    0.00   0.0  0
 K68  CONST_30  C28   N25  C23  N21   180.00   0.0  0
 K68  CONST_31  H23   C23  N21  C2    180.00   0.0  0
 K68  Var_01    C30   C28  N25  C3     65.37  30.0  2
 K68  Var_02    O32   C30  C28  N25     5.71  30.0  3

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
 K68  plan-1  C1    0.020
 K68  plan-1  C2    0.020
 K68  plan-1  C3    0.020
 K68  plan-1  C4    0.020
 K68  plan-1  C5    0.020
 K68  plan-1  C6    0.020
 K68  plan-1  BR13  0.020
 K68  plan-1  BR15  0.020
 K68  plan-1  BR17  0.020
 K68  plan-1  BR19  0.020
 K68  plan-1  N21   0.020
 K68  plan-1  C23   0.020
 K68  plan-1  N25   0.020
 K68  plan-1  C28   0.020
 K68  plan-1  H23   0.020
 K68  plan-2  C28   0.020
 K68  plan-2  C30   0.020
 K68  plan-2  O32   0.020
 K68  plan-2  O34   0.020

