# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:07:11 2021
#   Inital geometry file: a 40 line input string
#   Ligand name: 5,6,7-tris(bromanyl)-1~{H}-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc2nn[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
 NKB  NKB  5,6,7-tris(bromanyl)-1~{H}-benzotriazole  ligand  14  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_NKB
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
 NKB  C1   C   CR6   0  -0.099  69.2939  18.8044  24.7632
 NKB  C2   C   CR6   0  -0.122  69.6009  19.2743  23.4568
 NKB  C3   C   CR16  0  -0.269  68.9299  18.8239  22.3445
 NKB  C4   C   CR6   0  -0.133  68.2963  17.8651  24.9550
 NKB  C6   C   CR56  0   0.479  67.6230  17.4126  23.8220
 NKB  BR1  BR  BR    0   0.057  67.8136  17.1873  26.6234
 NKB  N5   N   NR15  0  -0.535  66.6253  16.5321  23.6059
 NKB  N9   N   N     0  -0.028  66.3409  16.4607  22.3137
 NKB  N8   N   N     0  -0.311  67.0989  17.2501  21.6595
 NKB  C7   C   CR56  0   0.141  67.9267  17.8775  22.5450
 NKB  BR2  BR  BR    0   0.017  70.9583  20.5481  23.2026
 NKB  BR3  BR  BR    0   0.051  70.2372  19.4539  26.2382
 NKB  H1   H   HCR6  0   0.309  69.1632  19.1824  21.3516
 NKB  H2   H   HNR5  0   0.443  66.1116  15.9614  24.2625

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
 NKB  N8   N9   aromatic  1.275  0.020  1.275
 NKB  N8   C7   aromatic  1.365  0.020  1.365
 NKB  N9   N5   aromatic  1.325  0.020  1.325
 NKB  C3   C7   aromatic  1.394  0.020  1.394
 NKB  C3   C2   aromatic  1.375  0.020  1.375
 NKB  C7   C6   aromatic  1.393  0.020  1.393
 NKB  BR2  C2   single    1.879  0.020  1.879
 NKB  C2   C1   aromatic  1.422  0.020  1.422
 NKB  N5   C6   aromatic  1.348  0.020  1.348
 NKB  C6   C4   aromatic  1.394  0.020  1.394
 NKB  C1   C4   aromatic  1.384  0.020  1.384
 NKB  C1   BR3  single    1.867  0.020  1.867
 NKB  C4   BR1  single    1.864  0.020  1.864
 NKB  C3   H1   single    0.930  0.020  1.080
 NKB  N5   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
 NKB  BR3  C1  C4  119.40  3.000
 NKB  BR3  C1  C2  120.11  3.000
 NKB  C4   C1  C2  120.49  3.000
 NKB  BR2  C2  C3  117.73  3.000
 NKB  BR2  C2  C1  120.29  3.000
 NKB  C3   C2  C1  121.98  3.000
 NKB  H1   C3  C7  120.84  3.000
 NKB  H1   C3  C2  121.94  3.000
 NKB  C7   C3  C2  117.22  3.000
 NKB  BR1  C4  C6  118.97  3.000
 NKB  BR1  C4  C1  123.89  3.000
 NKB  C6   C4  C1  117.14  3.000
 NKB  C7   C6  N5  103.44  3.000
 NKB  N5   C6  C4  134.43  3.000
 NKB  C7   C6  C4  122.13  3.000
 NKB  H2   N5  N9  119.62  3.000
 NKB  H2   N5  C6  129.87  3.000
 NKB  N9   N5  C6  110.51  3.000
 NKB  N8   N9  N5  109.84  3.000
 NKB  C7   N8  N9  108.20  3.000
 NKB  N8   C7  C6  108.01  3.000
 NKB  C6   C7  C3  121.04  3.000
 NKB  N8   C7  C3  130.95  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
 NKB  CONST_01  C7   C3  C2  C1     0.00  0.0  0
 NKB  CONST_02  C7   C6  C4  C1     0.00  0.0  0
 NKB  CONST_03  N5   C6  C4  C1   180.00  0.0  0
 NKB  CONST_04  N8   C7  C3  C2   180.00  0.0  0
 NKB  CONST_05  C6   C7  C3  C2     0.00  0.0  0
 NKB  CONST_06  C6   C4  C1  C2     0.00  0.0  0
 NKB  CONST_07  N9   N8  C7  C3   180.00  0.0  0
 NKB  CONST_08  N5   C6  C7  C3   180.00  0.0  0
 NKB  CONST_09  C4   C6  C7  C3     0.00  0.0  0
 NKB  CONST_10  C4   C1  C2  C3     0.00  0.0  0
 NKB  CONST_11  N8   C7  C6  C4   180.00  0.0  0
 NKB  CONST_12  N9   N5  C6  C4   180.00  0.0  0
 NKB  CONST_13  N9   N8  C7  C6     0.00  0.0  0
 NKB  CONST_14  N8   N9  N5  C6     0.00  0.0  0
 NKB  CONST_15  C7   N8  N9  N5     0.00  0.0  0
 NKB  CONST_16  N8   C7  C6  N5     0.00  0.0  0
 NKB  CONST_17  C7   C6  N5  N9     0.00  0.0  0
 NKB  CONST_18  BR1  C4  C1  C2   180.00  0.0  0
 NKB  CONST_19  BR3  C1  C2  C3   180.00  0.0  0
 NKB  CONST_20  BR2  C2  C1  C4   180.00  0.0  0
 NKB  CONST_21  BR3  C1  C4  C6   180.00  0.0  0
 NKB  CONST_22  C7   C6  C4  BR1  180.00  0.0  0
 NKB  CONST_23  N5   C6  C4  BR1    0.00  0.0  0
 NKB  CONST_24  BR2  C2  C3  C7   180.00  0.0  0
 NKB  CONST_25  H1   C3  C2  C1   180.00  0.0  0
 NKB  CONST_26  H2   N5  C6  C4     0.00  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
 NKB  plan-1  C1   0.020
 NKB  plan-1  C2   0.020
 NKB  plan-1  C3   0.020
 NKB  plan-1  C4   0.020
 NKB  plan-1  C6   0.020
 NKB  plan-1  BR1  0.020
 NKB  plan-1  N5   0.020
 NKB  plan-1  N9   0.020
 NKB  plan-1  N8   0.020
 NKB  plan-1  C7   0.020
 NKB  plan-1  BR2  0.020
 NKB  plan-1  BR3  0.020
 NKB  plan-1  H1   0.020
 NKB  plan-1  H2   0.020

