# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:36:57 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 6-bromanyl-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2nn[nH]c2c1
#
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
 NKW  NKW  6-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_NKW
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
 NKW  C1   C   CR6   0  -0.123  69.4169  19.2480  23.3377
 NKW  C2   C   CR16  0  -0.242  69.2368  18.6656  24.6114
 NKW  C3   C   CR16  0  -0.280  68.2826  17.6961  24.8088
 NKW  C4   C   CR16  0  -0.259  68.6728  18.8963  22.2354
 NKW  C6   C   CR56  0   0.375  67.7114  17.9095  22.4610
 NKW  BR1  BR  BR    0  -0.029  70.7467  20.5733  23.1496
 NKW  N5   N   NR15  0  -0.530  66.7998  17.2943  21.6775
 NKW  N9   N   N     0  -0.045  66.1024  16.4076  22.3728
 NKW  N8   N   N     0  -0.322  66.5041  16.3996  23.5848
 NKW  C7   C   CR56  0   0.142  67.5090  17.3155  23.7084
 NKW  H1   H   HCR6  0   0.286  69.8542  18.9832  25.4403
 NKW  H2   H   HCR6  0   0.285  68.1409  17.2462  25.7819
 NKW  H3   H   HCR6  0   0.303  68.8158  19.3463  21.2629
 NKW  H4   H   HNR5  0   0.438  66.6056  17.4264  20.6958

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
 NKW  N5   N9  aromatic  1.325  0.020  1.325
 NKW  N5   C6  aromatic  1.350  0.020  1.350
 NKW  N9   N8  aromatic  1.277  0.020  1.277
 NKW  C4   C6  aromatic  1.396  0.020  1.396
 NKW  C4   C1  aromatic  1.376  0.020  1.376
 NKW  C6   C7  aromatic  1.396  0.020  1.396
 NKW  BR1  C1  single    1.887  0.020  1.887
 NKW  C1   C2  aromatic  1.412  0.020  1.412
 NKW  N8   C7  aromatic  1.365  0.020  1.365
 NKW  C7   C3  aromatic  1.398  0.020  1.398
 NKW  C2   C3  aromatic  1.375  0.020  1.375
 NKW  C2   H1  single    0.930  0.020  1.080
 NKW  C3   H2  single    0.930  0.020  1.080
 NKW  C4   H3  single    0.930  0.020  1.080
 NKW  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
 NKW  BR1  C1  C4  118.74  3.000
 NKW  BR1  C1  C2  118.00  3.000
 NKW  C4   C1  C2  123.26  3.000
 NKW  H1   C2  C3  119.57  3.000
 NKW  H1   C2  C1  119.84  3.000
 NKW  C3   C2  C1  120.59  3.000
 NKW  H2   C3  C7  121.51  3.000
 NKW  H2   C3  C2  120.90  3.000
 NKW  C7   C3  C2  117.59  3.000
 NKW  H3   C4  C6  122.05  3.000
 NKW  H3   C4  C1  122.88  3.000
 NKW  C6   C4  C1  115.07  3.000
 NKW  C7   C6  N5  103.10  3.000
 NKW  C7   C6  C4  123.02  3.000
 NKW  N5   C6  C4  133.88  3.000
 NKW  H4   N5  N9  119.78  3.000
 NKW  H4   N5  C6  129.39  3.000
 NKW  N9   N5  C6  110.84  3.000
 NKW  N8   N9  N5  109.67  3.000
 NKW  C7   N8  N9  108.26  3.000
 NKW  N8   C7  C6  108.13  3.000
 NKW  N8   C7  C3  131.39  3.000
 NKW  C6   C7  C3  120.48  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
 NKW  CONST_01  N5   C6  C4  C1  180.00  0.0  0
 NKW  CONST_02  C7   C6  C4  C1    0.00  0.0  0
 NKW  CONST_03  C7   C3  C2  C1    0.00  0.0  0
 NKW  CONST_04  C6   C4  C1  C2    0.00  0.0  0
 NKW  CONST_05  C6   C7  C3  C2    0.00  0.0  0
 NKW  CONST_06  N8   C7  C3  C2  180.00  0.0  0
 NKW  CONST_07  N5   C6  C7  C3  180.00  0.0  0
 NKW  CONST_08  C4   C6  C7  C3    0.00  0.0  0
 NKW  CONST_09  N9   N8  C7  C3  180.00  0.0  0
 NKW  CONST_10  C4   C1  C2  C3    0.00  0.0  0
 NKW  CONST_11  N9   N5  C6  C4  180.00  0.0  0
 NKW  CONST_12  N8   C7  C6  C4  180.00  0.0  0
 NKW  CONST_13  N8   N9  N5  C6    0.00  0.0  0
 NKW  CONST_14  N9   N8  C7  C6    0.00  0.0  0
 NKW  CONST_15  C7   N8  N9  N5    0.00  0.0  0
 NKW  CONST_16  N8   C7  C6  N5    0.00  0.0  0
 NKW  CONST_17  C7   C6  N5  N9    0.00  0.0  0
 NKW  CONST_18  BR1  C1  C2  C3  180.00  0.0  0
 NKW  CONST_19  BR1  C1  C4  C6  180.00  0.0  0
 NKW  CONST_20  H2   C3  C2  C1  180.00  0.0  0
 NKW  CONST_21  H3   C4  C1  C2  180.00  0.0  0
 NKW  CONST_22  H4   N5  C6  C4    0.00  0.0  0
 NKW  CONST_23  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
 NKW  plan-1  C1   0.020
 NKW  plan-1  C2   0.020
 NKW  plan-1  C3   0.020
 NKW  plan-1  C4   0.020
 NKW  plan-1  C6   0.020
 NKW  plan-1  BR1  0.020
 NKW  plan-1  N5   0.020
 NKW  plan-1  N9   0.020
 NKW  plan-1  N8   0.020
 NKW  plan-1  C7   0.020
 NKW  plan-1  H1   0.020
 NKW  plan-1  H2   0.020
 NKW  plan-1  H3   0.020
 NKW  plan-1  H4   0.020

