# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:31:19 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 7-bromanyl-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cccc2nn[nH]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
 NKZ  NKZ  7-bromanyl-1~{H}-benzotriazole  ligand  14  10  .  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_NKZ
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
 NKZ  C1   C   CR16  0  -0.257  69.4442  19.1159  24.2508
 NKZ  C2   C   CR16  0  -0.267  69.5263  19.5673  22.9167
 NKZ  C3   C   CR16  0  -0.292  68.7058  19.0752  21.9289
 NKZ  C4   C   CR6   0  -0.166  68.5307  18.1564  24.6189
 NKZ  C6   C   CR56  0   0.457  67.6950  17.6510  23.6231
 NKZ  BR1  BR  BR    0  -0.004  68.3884  17.5301  26.3812
 NKZ  N5   N   NR15  0  -0.534  66.7081  16.7321  23.5819
 NKZ  N9   N   N     0  -0.041  66.2239  16.6210  22.3532
 NKZ  N8   N   N     0  -0.318  66.8403  17.4215  21.5742
 NKZ  C7   C   CR56  0   0.138  67.7770  18.0990  22.3020
 NKZ  H1   H   HCR6  0   0.290  70.1150  19.5385  24.9864
 NKZ  H2   H   HCR6  0   0.277  70.2625  20.3232  22.6796
 NKZ  H3   H   HCR6  0   0.281  68.7739  19.4243  20.9081
 NKZ  H4   H   HNR5  0   0.438  66.3276  16.1608  24.3224

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
 NKZ  N8  C7   aromatic  1.366  0.020  1.366
 NKZ  N8  N9   aromatic  1.276  0.020  1.276
 NKZ  C3  C7   aromatic  1.398  0.020  1.398
 NKZ  C3  C2   aromatic  1.375  0.020  1.375
 NKZ  C7  C6   aromatic  1.397  0.020  1.397
 NKZ  N9  N5   aromatic  1.325  0.020  1.325
 NKZ  C2  C1   aromatic  1.411  0.020  1.411
 NKZ  C6  N5   aromatic  1.349  0.020  1.349
 NKZ  C6  C4   aromatic  1.395  0.020  1.395
 NKZ  C1  C4   aromatic  1.375  0.020  1.375
 NKZ  C4  BR1  single    1.876  0.020  1.876
 NKZ  C1  H1   single    0.930  0.020  1.080
 NKZ  C2  H2   single    0.930  0.020  1.080
 NKZ  C3  H3   single    0.930  0.020  1.080
 NKZ  N5  H4   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
 NKZ  H1   C1  C4  120.18  3.000
 NKZ  H1   C1  C2  118.82  3.000
 NKZ  C4   C1  C2  121.00  3.000
 NKZ  H2   C2  C3  119.92  3.000
 NKZ  H2   C2  C1  118.08  3.000
 NKZ  C3   C2  C1  122.01  3.000
 NKZ  H3   C3  C7  121.29  3.000
 NKZ  H3   C3  C2  121.68  3.000
 NKZ  C7   C3  C2  117.03  3.000
 NKZ  BR1  C4  C6  120.29  3.000
 NKZ  BR1  C4  C1  122.34  3.000
 NKZ  C6   C4  C1  117.37  3.000
 NKZ  C7   C6  N5  103.44  3.000
 NKZ  N5   C6  C4  134.98  3.000
 NKZ  C7   C6  C4  121.58  3.000
 NKZ  H4   N5  N9  119.66  3.000
 NKZ  H4   N5  C6  129.69  3.000
 NKZ  N9   N5  C6  110.65  3.000
 NKZ  N8   N9  N5  109.69  3.000
 NKZ  C7   N8  N9  108.49  3.000
 NKZ  N8   C7  C6  107.72  3.000
 NKZ  C6   C7  C3  121.01  3.000
 NKZ  N8   C7  C3  131.27  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
 NKZ  CONST_01  C7   C3  C2  C1     0.00  0.0  0
 NKZ  CONST_02  C7   C6  C4  C1     0.00  0.0  0
 NKZ  CONST_03  N5   C6  C4  C1   180.00  0.0  0
 NKZ  CONST_04  N8   C7  C3  C2   180.00  0.0  0
 NKZ  CONST_05  C6   C7  C3  C2     0.00  0.0  0
 NKZ  CONST_06  C6   C4  C1  C2     0.00  0.0  0
 NKZ  CONST_07  N9   N8  C7  C3   180.00  0.0  0
 NKZ  CONST_08  N5   C6  C7  C3   180.00  0.0  0
 NKZ  CONST_09  C4   C6  C7  C3     0.00  0.0  0
 NKZ  CONST_10  C4   C1  C2  C3     0.00  0.0  0
 NKZ  CONST_11  N8   C7  C6  C4   180.00  0.0  0
 NKZ  CONST_12  N9   N5  C6  C4   180.00  0.0  0
 NKZ  CONST_13  N9   N8  C7  C6     0.00  0.0  0
 NKZ  CONST_14  N8   N9  N5  C6     0.00  0.0  0
 NKZ  CONST_15  C7   N8  N9  N5     0.00  0.0  0
 NKZ  CONST_16  N8   C7  C6  N5     0.00  0.0  0
 NKZ  CONST_17  C7   C6  N5  N9     0.00  0.0  0
 NKZ  CONST_18  BR1  C4  C1  C2   180.00  0.0  0
 NKZ  CONST_19  C7   C6  C4  BR1  180.00  0.0  0
 NKZ  CONST_20  N5   C6  C4  BR1    0.00  0.0  0
 NKZ  CONST_21  H3   C3  C2  C1   180.00  0.0  0
 NKZ  CONST_22  H1   C1  C2  C3   180.00  0.0  0
 NKZ  CONST_23  H4   N5  C6  C4     0.00  0.0  0
 NKZ  CONST_24  H2   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
 NKZ  plan-1  C1   0.020
 NKZ  plan-1  C2   0.020
 NKZ  plan-1  C3   0.020
 NKZ  plan-1  C4   0.020
 NKZ  plan-1  C6   0.020
 NKZ  plan-1  BR1  0.020
 NKZ  plan-1  N5   0.020
 NKZ  plan-1  N9   0.020
 NKZ  plan-1  N8   0.020
 NKZ  plan-1  C7   0.020
 NKZ  plan-1  H1   0.020
 NKZ  plan-1  H2   0.020
 NKZ  plan-1  H3   0.020
 NKZ  plan-1  H4   0.020

