# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:55:00 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 6,7-bis(bromanyl)-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2nn[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
 NKT  NKT  6,7-bis(bromanyl)-1~{H}-benzotriazole  ligand  14  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_NKT
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
 NKT  C1   C   CR6   0  -0.129  69.1759  19.1033  24.4646
 NKT  C2   C   CR16  0  -0.233  69.3309  19.5596  23.1361
 NKT  C3   C   CR16  0  -0.267  68.6534  18.9797  22.0928
 NKT  C4   C   CR6   0  -0.134  68.3346  18.0536  24.7752
 NKT  C6   C   CR56  0   0.476  67.6513  17.4742  23.7058
 NKT  BR1  BR  BR    0   0.043  68.0718  17.3885  26.4976
 NKT  N5   N   NR15  0  -0.529  66.7669  16.4620  23.5946
 NKT  N9   N   N     0  -0.029  66.4020  16.2945  22.3296
 NKT  N8   N   N     0  -0.309  67.0009  17.1465  21.5956
 NKT  C7   C   CR56  0   0.144  67.7987  17.9168  22.3913
 NKT  BR2  BR  BR    0   0.022  70.1513  19.9701  25.8080
 NKT  H1   H   HCR6  0   0.270  69.9986  20.3861  22.9400
 NKT  H2   H   HCR6  0   0.266  68.7795  19.3372  21.0813
 NKT  H3   H   HNR5  0   0.410  66.3815  15.8586  24.3035

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
 NKT  N8  N9   aromatic  1.274  0.020  1.274
 NKT  N8  C7   aromatic  1.365  0.020  1.365
 NKT  C3  C7   aromatic  1.396  0.020  1.396
 NKT  C3  C2   aromatic  1.373  0.020  1.373
 NKT  N9  N5   aromatic  1.327  0.020  1.327
 NKT  C7  C6   aromatic  1.395  0.020  1.395
 NKT  C2  C1   aromatic  1.413  0.020  1.413
 NKT  N5  C6   aromatic  1.349  0.020  1.349
 NKT  C6  C4   aromatic  1.395  0.020  1.395
 NKT  C1  C4   aromatic  1.381  0.020  1.381
 NKT  C1  BR2  single    1.873  0.020  1.873
 NKT  C4  BR1  single    1.865  0.020  1.865
 NKT  C2  H1   single    0.930  0.020  1.080
 NKT  C3  H2   single    0.930  0.020  1.080
 NKT  N5  H3   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
 NKT  BR2  C1  C4  120.52  3.000
 NKT  BR2  C1  C2  117.89  3.000
 NKT  C4   C1  C2  121.59  3.000
 NKT  H1   C2  C3  119.35  3.000
 NKT  H1   C2  C1  119.04  3.000
 NKT  C3   C2  C1  121.61  3.000
 NKT  H2   C3  C7  121.58  3.000
 NKT  H2   C3  C2  120.96  3.000
 NKT  C7   C3  C2  117.46  3.000
 NKT  BR1  C4  C6  119.39  3.000
 NKT  BR1  C4  C1  124.39  3.000
 NKT  C6   C4  C1  116.22  3.000
 NKT  C7   C6  N5  103.29  3.000
 NKT  N5   C6  C4  134.11  3.000
 NKT  C7   C6  C4  122.60  3.000
 NKT  H3   N5  N9  119.33  3.000
 NKT  H3   N5  C6  129.96  3.000
 NKT  N9   N5  C6  110.70  3.000
 NKT  N8   N9  N5  109.60  3.000
 NKT  C7   N8  N9  108.44  3.000
 NKT  N8   C7  C6  107.97  3.000
 NKT  C6   C7  C3  120.52  3.000
 NKT  N8   C7  C3  131.51  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
 NKT  CONST_01  C7   C3  C2  C1     0.00  0.0  0
 NKT  CONST_02  C7   C6  C4  C1     0.00  0.0  0
 NKT  CONST_03  N5   C6  C4  C1   180.00  0.0  0
 NKT  CONST_04  N8   C7  C3  C2   180.00  0.0  0
 NKT  CONST_05  C6   C7  C3  C2     0.00  0.0  0
 NKT  CONST_06  C6   C4  C1  C2     0.00  0.0  0
 NKT  CONST_07  N9   N8  C7  C3   180.00  0.0  0
 NKT  CONST_08  N5   C6  C7  C3   180.00  0.0  0
 NKT  CONST_09  C4   C6  C7  C3     0.00  0.0  0
 NKT  CONST_10  C4   C1  C2  C3     0.00  0.0  0
 NKT  CONST_11  N8   C7  C6  C4   180.00  0.0  0
 NKT  CONST_12  N9   N5  C6  C4   180.00  0.0  0
 NKT  CONST_13  N9   N8  C7  C6     0.00  0.0  0
 NKT  CONST_14  N8   N9  N5  C6     0.00  0.0  0
 NKT  CONST_15  C7   N8  N9  N5     0.00  0.0  0
 NKT  CONST_16  N8   C7  C6  N5     0.00  0.0  0
 NKT  CONST_17  C7   C6  N5  N9     0.00  0.0  0
 NKT  CONST_18  BR1  C4  C1  C2   180.00  0.0  0
 NKT  CONST_19  BR2  C1  C2  C3   180.00  0.0  0
 NKT  CONST_20  BR2  C1  C4  C6   180.00  0.0  0
 NKT  CONST_21  C7   C6  C4  BR1  180.00  0.0  0
 NKT  CONST_22  N5   C6  C4  BR1    0.00  0.0  0
 NKT  CONST_23  H2   C3  C2  C1   180.00  0.0  0
 NKT  CONST_24  H3   N5  C6  C4     0.00  0.0  0
 NKT  CONST_25  H1   C2  C1  C4   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
 NKT  plan-1  C1   0.020
 NKT  plan-1  C2   0.020
 NKT  plan-1  C3   0.020
 NKT  plan-1  C4   0.020
 NKT  plan-1  C6   0.020
 NKT  plan-1  BR1  0.020
 NKT  plan-1  N5   0.020
 NKT  plan-1  N9   0.020
 NKT  plan-1  N8   0.020
 NKT  plan-1  C7   0.020
 NKT  plan-1  BR2  0.020
 NKT  plan-1  H1   0.020
 NKT  plan-1  H2   0.020
 NKT  plan-1  H3   0.020

