# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:29:12 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: 5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc2[nH]nnc2nc1Br
#
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
 QXW  QXW  5,6-bis(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine  ligand  13  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QXW
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
 QXW  C10  C   CR16  0  -0.115  3.9671  -44.5378  23.5722
 QXW  C11  C   CR56  0   0.307  2.9675  -45.4937  23.7208
 QXW  C04  C   CR56  0   0.299  2.6427  -45.9819  24.9839
 QXW  C06  C   CR6   0   0.080  4.1680  -44.6981  25.9832
 QXW  C08  C   CR6   0  -0.147  4.5766  -44.1370  24.7403
 QXW  N01  N   NR15  0  -0.520  2.1276  -46.1612  22.9078
 QXW  N02  N   N     0  -0.029  1.3596  -46.9816  23.6086
 QXW  N03  N   N     0  -0.313  1.6448  -46.8962  24.8520
 QXW  N05  N   N     0  -0.388  3.2332  -45.5912  26.1089
 QXW  BR2  BR  BR    0   0.015  4.9971  -44.1488  27.5824
 QXW  BR1  BR  BR    0   0.035  5.9340  -42.8545  24.6528
 QXW  H1   H   HCR6  0   0.328  4.2468  -44.1359  22.6084
 QXW  H2   H   HNR5  0   0.447  2.0238  -46.1089  21.9041

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
 QXW  N01  N02  aromatic  1.324  0.020  1.324
 QXW  N01  C11  aromatic  1.346  0.020  1.346
 QXW  N02  N03  aromatic  1.279  0.020  1.279
 QXW  C10  C11  aromatic  1.391  0.020  1.391
 QXW  C10  C08  aromatic  1.377  0.020  1.377
 QXW  C11  C04  aromatic  1.393  0.020  1.393
 QXW  BR1  C08  single    1.869  0.020  1.869
 QXW  C08  C06  aromatic  1.424  0.020  1.424
 QXW  N03  C04  aromatic  1.360  0.020  1.360
 QXW  C04  N05  aromatic  1.329  0.020  1.329
 QXW  C06  N05  aromatic  1.299  0.020  1.299
 QXW  C06  BR2  single    1.883  0.020  1.883
 QXW  C10  H1   single    0.930  0.020  1.080
 QXW  N01  H2   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
 QXW  H1   C10  C08  122.24  3.000
 QXW  H1   C10  C11  122.46  3.000
 QXW  C08  C10  C11  115.30  3.000
 QXW  N01  C11  C04  103.20  3.000
 QXW  C04  C11  C10  120.36  3.000
 QXW  N01  C11  C10  136.43  3.000
 QXW  N05  C04  N03  127.27  3.000
 QXW  N05  C04  C11  124.12  3.000
 QXW  N03  C04  C11  108.60  3.000
 QXW  BR2  C06  N05  115.79  3.000
 QXW  BR2  C06  C08  120.01  3.000
 QXW  N05  C06  C08  124.20  3.000
 QXW  BR1  C08  C06  121.31  3.000
 QXW  C06  C08  C10  119.92  3.000
 QXW  BR1  C08  C10  118.77  3.000
 QXW  H2   N01  N02  119.88  3.000
 QXW  H2   N01  C11  129.67  3.000
 QXW  N02  N01  C11  110.45  3.000
 QXW  N03  N02  N01  110.12  3.000
 QXW  N02  N03  C04  107.63  3.000
 QXW  C06  N05  C04  116.09  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
 QXW  CONST_01  N02  N01  C11  C10  180.00  0.0  0
 QXW  CONST_02  N03  C04  C11  C10  180.00  0.0  0
 QXW  CONST_03  N05  C04  C11  C10    0.00  0.0  0
 QXW  CONST_04  N05  C06  C08  C10    0.00  0.0  0
 QXW  CONST_05  N03  N02  N01  C11    0.00  0.0  0
 QXW  CONST_06  C06  C08  C10  C11    0.00  0.0  0
 QXW  CONST_07  N02  N03  C04  C11    0.00  0.0  0
 QXW  CONST_08  C06  N05  C04  C11    0.00  0.0  0
 QXW  CONST_09  N02  N01  C11  C04    0.00  0.0  0
 QXW  CONST_10  C08  C10  C11  C04    0.00  0.0  0
 QXW  CONST_11  N01  N02  N03  C04    0.00  0.0  0
 QXW  CONST_12  C08  C06  N05  C04    0.00  0.0  0
 QXW  CONST_13  N03  C04  N05  C06  180.00  0.0  0
 QXW  CONST_14  N01  C11  C10  C08  180.00  0.0  0
 QXW  CONST_15  N03  C04  C11  N01    0.00  0.0  0
 QXW  CONST_16  N05  C04  C11  N01  180.00  0.0  0
 QXW  CONST_17  N05  C04  N03  N02  180.00  0.0  0
 QXW  CONST_18  BR2  C06  C08  C10  180.00  0.0  0
 QXW  CONST_19  BR1  C08  C10  C11  180.00  0.0  0
 QXW  CONST_20  BR2  C06  N05  C04  180.00  0.0  0
 QXW  CONST_21  BR1  C08  C06  N05  180.00  0.0  0
 QXW  CONST_22  H2   N01  C11  C10    0.00  0.0  0
 QXW  CONST_23  H1   C10  C11  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
 QXW  plan-1  C10  0.020
 QXW  plan-1  C11  0.020
 QXW  plan-1  C04  0.020
 QXW  plan-1  C06  0.020
 QXW  plan-1  C08  0.020
 QXW  plan-1  N01  0.020
 QXW  plan-1  N02  0.020
 QXW  plan-1  N03  0.020
 QXW  plan-1  N05  0.020
 QXW  plan-1  BR2  0.020
 QXW  plan-1  BR1  0.020
 QXW  plan-1  H1   0.020
 QXW  plan-1  H2   0.020

