# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 12:20:17 2021
#   Inital geometry file: a 37 line input string
#   Ligand name: 5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1nc2nn[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
 QWW  QWW  5,6,7-tris(bromanyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridine  ligand  13  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 OK
;

data_comp_QWW
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
 QWW  C04   C   CR56  0   0.297  -2.2486  -19.6740   9.2696
 QWW  C06   C   CR6   0   0.066  -0.2019  -19.1249   9.9553
 QWW  C08   C   CR6   0  -0.149  -0.6384  -18.9367  11.3001
 QWW  C10   C   CR6   0   0.004  -1.9726  -19.1409  11.6041
 QWW  C12   C   CR56  0   0.372  -2.7885  -19.5220  10.5431
 QWW  N01   N   NR15  0  -0.523  -4.0885  -19.8175  10.3703
 QWW  N02   N   N     0  -0.022  -4.3248  -20.1237   9.1029
 QWW  N03   N   N     0  -0.305  -3.2459  -20.0465   8.4240
 QWW  N05   N   N     0  -0.392  -0.9694  -19.4792   8.9701
 QWW  BR3   BR  BR    0   0.030   1.6076  -18.8532   9.5162
 QWW  BR2   BR  BR    0   0.072   0.5555  -18.4244  12.6316
 QWW  BR1   BR  BR    0   0.098  -2.6955  -18.9362  13.3005
 QWW  H011  H   HNR5  0   0.450  -4.8464  -19.8329  11.0388

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
 QWW  N03  N02   aromatic  1.277  0.020  1.277
 QWW  N03  C04   aromatic  1.360  0.020  1.360
 QWW  N05  C04   aromatic  1.328  0.020  1.328
 QWW  N05  C06   aromatic  1.298  0.020  1.298
 QWW  N02  N01   aromatic  1.325  0.020  1.325
 QWW  C04  C12   aromatic  1.392  0.020  1.392
 QWW  BR3  C06   single    1.882  0.020  1.882
 QWW  C06  C08   aromatic  1.426  0.020  1.426
 QWW  N01  C12   aromatic  1.344  0.020  1.344
 QWW  C12  C10   aromatic  1.392  0.020  1.392
 QWW  C08  C10   aromatic  1.384  0.020  1.384
 QWW  C08  BR2   single    1.860  0.020  1.860
 QWW  C10  BR1   single    1.855  0.020  1.855
 QWW  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
 QWW  N05   C04  N03  127.33  3.000
 QWW  N05   C04  C12  124.33  3.000
 QWW  N03   C04  C12  108.33  3.000
 QWW  BR3   C06  N05  115.52  3.000
 QWW  BR3   C06  C08  119.69  3.000
 QWW  N05   C06  C08  124.80  3.000
 QWW  BR2   C08  C10  120.15  3.000
 QWW  BR2   C08  C06  120.98  3.000
 QWW  C10   C08  C06  118.87  3.000
 QWW  BR1   C10  C12  119.93  3.000
 QWW  BR1   C10  C08  124.08  3.000
 QWW  C12   C10  C08  115.99  3.000
 QWW  N01   C12  C10  136.48  3.000
 QWW  C10   C12  C04  120.01  3.000
 QWW  N01   C12  C04  103.51  3.000
 QWW  H011  N01  N02  119.69  3.000
 QWW  H011  N01  C12  130.06  3.000
 QWW  N02   N01  C12  110.25  3.000
 QWW  N03   N02  N01  110.11  3.000
 QWW  N02   N03  C04  107.80  3.000
 QWW  C06   N05  C04  116.00  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
 QWW  CONST_01  N01   N02  N03  C04    0.00  0.0  0
 QWW  CONST_02  C08   C06  N05  C04    0.00  0.0  0
 QWW  CONST_03  N02   N01  C12  C04    0.00  0.0  0
 QWW  CONST_04  C08   C10  C12  C04    0.00  0.0  0
 QWW  CONST_05  N03   C04  N05  C06  180.00  0.0  0
 QWW  CONST_06  C12   C04  N05  C06    0.00  0.0  0
 QWW  CONST_07  C12   C10  C08  C06    0.00  0.0  0
 QWW  CONST_08  N01   C12  C10  C08  180.00  0.0  0
 QWW  CONST_09  N03   C04  C12  C10  180.00  0.0  0
 QWW  CONST_10  N05   C04  C12  C10    0.00  0.0  0
 QWW  CONST_11  N02   N01  C12  C10  180.00  0.0  0
 QWW  CONST_12  N05   C06  C08  C10    0.00  0.0  0
 QWW  CONST_13  N02   N03  C04  C12    0.00  0.0  0
 QWW  CONST_14  N03   N02  N01  C12    0.00  0.0  0
 QWW  CONST_15  N03   C04  C12  N01    0.00  0.0  0
 QWW  CONST_16  N05   C04  C12  N01  180.00  0.0  0
 QWW  CONST_17  N05   C04  N03  N02  180.00  0.0  0
 QWW  CONST_18  BR3   C06  N05  C04  180.00  0.0  0
 QWW  CONST_19  BR1   C10  C12  C04  180.00  0.0  0
 QWW  CONST_20  BR1   C10  C08  C06  180.00  0.0  0
 QWW  CONST_21  BR3   C06  C08  C10  180.00  0.0  0
 QWW  CONST_22  BR2   C08  C10  C12  180.00  0.0  0
 QWW  CONST_23  BR1   C10  C12  N01    0.00  0.0  0
 QWW  CONST_24  BR2   C08  C06  N05  180.00  0.0  0
 QWW  CONST_25  H011  N01  C12  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
 QWW  plan-1  C04   0.020
 QWW  plan-1  C06   0.020
 QWW  plan-1  C08   0.020
 QWW  plan-1  C10   0.020
 QWW  plan-1  C12   0.020
 QWW  plan-1  N01   0.020
 QWW  plan-1  N02   0.020
 QWW  plan-1  N03   0.020
 QWW  plan-1  N05   0.020
 QWW  plan-1  BR3   0.020
 QWW  plan-1  BR2   0.020
 QWW  plan-1  BR1   0.020
 QWW  plan-1  H011  0.020

