# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:06:50 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1nc2nc[nH]c2c(Br)c1Br
#
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
 QX2  QX2  5,6,7-tris(bromanyl)-1~{H}-imidazo[4,5-b]pyridine  ligand  14  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QX2
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
 QX2  C10   C   CR6   0  -0.036   2.6915  4.0211  31.1535
 QX2  C02   C   CR15  0   0.132   4.8794  3.1129  33.7953
 QX2  C04   C   CR56  0   0.284   2.8317  3.5290  33.5127
 QX2  C06   C   CR6   0   0.046   0.8219  4.0507  32.6713
 QX2  C08   C   CR6   0  -0.142   1.3296  4.2190  31.3650
 QX2  C12   C   CR56  0   0.347   3.4462  3.6707  32.2570
 QX2  N01   N   NR15  0  -0.653   4.7589  3.3954  32.4761
 QX2  N03   N   N     0  -0.442   3.7540  3.1797  34.4524
 QX2  N05   N   N     0  -0.403   1.5361  3.7180  33.7117
 QX2  BR3   BR  BR    0   0.004  -1.0169  4.3092  33.0085
 QX2  BR2   BR  BR    0   0.048   0.2188  4.6942  29.9448
 QX2  BR1   BR  BR    0   0.067   3.5104  4.2043  29.4924
 QX2  H021  H   HCR5  0   0.307   5.8368  2.8600  34.2240
 QX2  H011  H   HNR5  0   0.438   5.5122  3.4048  31.8046

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
 QX2  BR1  C10   single    1.861  0.020  1.861
 QX2  BR2  C08   single    1.865  0.020  1.865
 QX2  C10  C08   aromatic  1.392  0.020  1.392
 QX2  C10  C12   aromatic  1.382  0.020  1.382
 QX2  C08  C06   aromatic  1.412  0.020  1.412
 QX2  C12  N01   aromatic  1.359  0.020  1.359
 QX2  C12  C04   aromatic  1.405  0.020  1.405
 QX2  N01  C02   aromatic  1.354  0.020  1.354
 QX2  C06  BR3   single    1.887  0.020  1.887
 QX2  C06  N05   aromatic  1.305  0.020  1.305
 QX2  C04  N05   aromatic  1.324  0.020  1.324
 QX2  C04  N03   aromatic  1.362  0.020  1.362
 QX2  C02  N03   aromatic  1.305  0.020  1.305
 QX2  C02  H021  single    0.930  0.020  1.080
 QX2  N01  H011  single    0.860  0.020  1.020

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
 QX2  BR1   C10  C12  119.83  3.000
 QX2  C12   C10  C08  116.67  3.000
 QX2  BR1   C10  C08  123.50  3.000
 QX2  H021  C02  N03  125.25  3.000
 QX2  H021  C02  N01  120.98  3.000
 QX2  N03   C02  N01  113.77  3.000
 QX2  N05   C04  N03  126.53  3.000
 QX2  N03   C04  C12  110.26  3.000
 QX2  N05   C04  C12  123.21  3.000
 QX2  BR3   C06  N05  115.19  3.000
 QX2  N05   C06  C08  124.84  3.000
 QX2  BR3   C06  C08  119.96  3.000
 QX2  BR2   C08  C06  121.40  3.000
 QX2  C06   C08  C10  118.39  3.000
 QX2  BR2   C08  C10  120.21  3.000
 QX2  N01   C12  C04  104.95  3.000
 QX2  C04   C12  C10  120.02  3.000
 QX2  N01   C12  C10  135.03  3.000
 QX2  H011  N01  C12  127.73  3.000
 QX2  H011  N01  C02  125.70  3.000
 QX2  C12   N01  C02  106.57  3.000
 QX2  C04   N03  C02  104.46  3.000
 QX2  C06   N05  C04  116.87  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
 QX2  CONST_01  N05   C06  C08  C10    0.00  0.0  0
 QX2  CONST_02  C02   N01  C12  C10  180.00  0.0  0
 QX2  CONST_03  N05   C04  C12  C10    0.00  0.0  0
 QX2  CONST_04  N03   C04  C12  C10  180.00  0.0  0
 QX2  CONST_05  C04   C12  N01  C02    0.00  0.0  0
 QX2  CONST_06  C12   C04  N03  C02    0.00  0.0  0
 QX2  CONST_07  N05   C04  N03  C02  180.00  0.0  0
 QX2  CONST_08  C08   C10  C12  C04    0.00  0.0  0
 QX2  CONST_09  C08   C06  N05  C04    0.00  0.0  0
 QX2  CONST_10  N01   C02  N03  C04    0.00  0.0  0
 QX2  CONST_11  C12   C10  C08  C06    0.00  0.0  0
 QX2  CONST_12  C12   C04  N05  C06    0.00  0.0  0
 QX2  CONST_13  N03   C04  N05  C06  180.00  0.0  0
 QX2  CONST_14  N01   C12  C10  C08  180.00  0.0  0
 QX2  CONST_15  N03   C02  N01  C12    0.00  0.0  0
 QX2  CONST_16  N05   C04  C12  N01  180.00  0.0  0
 QX2  CONST_17  N03   C04  C12  N01    0.00  0.0  0
 QX2  CONST_18  BR3   C06  C08  C10  180.00  0.0  0
 QX2  CONST_19  BR1   C10  C12  C04  180.00  0.0  0
 QX2  CONST_20  BR3   C06  N05  C04  180.00  0.0  0
 QX2  CONST_21  BR1   C10  C08  C06  180.00  0.0  0
 QX2  CONST_22  BR2   C08  C10  C12  180.00  0.0  0
 QX2  CONST_23  BR1   C10  C12  N01    0.00  0.0  0
 QX2  CONST_24  BR2   C08  C06  N05  180.00  0.0  0
 QX2  CONST_25  H011  N01  C12  C10    0.00  0.0  0
 QX2  CONST_26  H021  C02  N03  C04  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
 QX2  plan-1  C10   0.020
 QX2  plan-1  C02   0.020
 QX2  plan-1  C04   0.020
 QX2  plan-1  C06   0.020
 QX2  plan-1  C08   0.020
 QX2  plan-1  C12   0.020
 QX2  plan-1  N01   0.020
 QX2  plan-1  N03   0.020
 QX2  plan-1  N05   0.020
 QX2  plan-1  BR3   0.020
 QX2  plan-1  BR2   0.020
 QX2  plan-1  BR1   0.020
 QX2  plan-1  H021  0.020
 QX2  plan-1  H011  0.020

