# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 14:05:06 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 3-bromo-5-(2H-tetrazol-5-yl)pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cncc(c1)c2n[nH]nn2
#
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
 K8A  K8A  3-bromo-5-(2H-tetrazol-5-yl)pyridine  ligand  16  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K8A
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
 K8A  C1   C   CR5   0   0.372  -2.4486   0.0510  -0.0050
 K8A  N2   N   NR15  0  -0.221  -4.4628   0.3178   0.0094
 K8A  N3   N   N     0  -0.262  -3.5749  -0.6353   0.0340
 K8A  N4   N   N     0  -0.050  -3.9677   1.5160  -0.0407
 K8A  N5   N   N     0  -0.333  -2.6846   1.3741  -0.0510
 K8A  C6   C   CR6   0  -0.044  -1.1188  -0.5441   0.0032
 K8A  N7   N   N     0  -0.387   0.2403  -2.5071   0.0402
 K8A  C8   C   CR16  0  -0.137   0.0162   0.2593  -0.0144
 K8A  C9   C   CR16  0  -0.053  -0.9484  -1.9261   0.0299
 K8A  C10  C   CR6   0  -0.173   1.2517  -0.3610  -0.0038
 K8A  BR1  BR  BR    0  -0.006   2.8295   0.6577  -0.0256
 K8A  C12  C   CR16  0  -0.037   1.3257  -1.7479   0.0242
 K8A  H1   H   HNR5  0   0.463  -5.4599   0.1439   0.0288
 K8A  H2   H   HCR6  0   0.297  -0.0731   1.3374  -0.0353
 K8A  H3   H   HCR6  0   0.281  -1.8089  -2.5845   0.0426
 K8A  H4   H   HCR6  0   0.291   2.2826  -2.2571   0.0341

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
 K8A  BR1  C10  single    1.878  0.020  1.878
 K8A  C10  C8   aromatic  1.383  0.020  1.383
 K8A  C10  C12  aromatic  1.389  0.020  1.389
 K8A  C8   C6   aromatic  1.391  0.020  1.391
 K8A  C12  N7   aromatic  1.325  0.020  1.325
 K8A  C6   C1   single    1.457  0.020  1.457
 K8A  C6   C9   aromatic  1.393  0.020  1.393
 K8A  N5   C1   aromatic  1.345  0.020  1.345
 K8A  N5   N4   aromatic  1.291  0.020  1.291
 K8A  N7   C9   aromatic  1.323  0.020  1.323
 K8A  C1   N3   aromatic  1.320  0.020  1.320
 K8A  N4   N2   aromatic  1.297  0.020  1.297
 K8A  N3   N2   aromatic  1.303  0.020  1.303
 K8A  N2   H1   single    0.860  0.020  1.020
 K8A  C8   H2   single    0.930  0.020  1.080
 K8A  C9   H3   single    0.930  0.020  1.080
 K8A  C12  H4   single    0.930  0.020  1.080

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
 K8A  C6   C1   N5   124.21  3.000
 K8A  N5   C1   N3   111.28  3.000
 K8A  C6   C1   N3   124.51  3.000
 K8A  H1   N2   N4   122.36  3.000
 K8A  H1   N2   N3   123.04  3.000
 K8A  N4   N2   N3   114.60  3.000
 K8A  N2   N3   C1   101.58  3.000
 K8A  N5   N4   N2   106.15  3.000
 K8A  N4   N5   C1   106.39  3.000
 K8A  C9   C6   C8   118.27  3.000
 K8A  C9   C6   C1   121.14  3.000
 K8A  C8   C6   C1   120.59  3.000
 K8A  C12  N7   C9   118.98  3.000
 K8A  H2   C8   C10  121.40  3.000
 K8A  H2   C8   C6   120.57  3.000
 K8A  C10  C8   C6   118.04  3.000
 K8A  H3   C9   N7   116.53  3.000
 K8A  H3   C9   C6   120.40  3.000
 K8A  N7   C9   C6   123.08  3.000
 K8A  C12  C10  BR1  119.80  3.000
 K8A  C12  C10  C8   119.72  3.000
 K8A  BR1  C10  C8   120.48  3.000
 K8A  H4   C12  C10  121.08  3.000
 K8A  H4   C12  N7   117.00  3.000
 K8A  C10  C12  N7   121.92  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
 K8A  CONST_01  C10  C8   C6   C1  180.00  0.0  0
 K8A  CONST_02  N7   C9   C6   C1  180.00  0.0  0
 K8A  CONST_03  N2   N4   N5   C1    0.00  0.0  0
 K8A  CONST_04  N4   N2   N3   C1    0.00  0.0  0
 K8A  CONST_05  C6   C1   N3   N2  180.00  0.0  0
 K8A  CONST_06  N5   C1   N3   N2    0.00  0.0  0
 K8A  CONST_07  C8   C6   C1   N3  180.00  0.0  0
 K8A  CONST_08  C9   C6   C1   N3    0.00  0.0  0
 K8A  CONST_09  N4   N5   C1   N3    0.00  0.0  0
 K8A  CONST_10  N5   N4   N2   N3    0.00  0.0  0
 K8A  CONST_11  C6   C1   N5   N4  180.00  0.0  0
 K8A  CONST_12  C8   C6   C1   N5    0.00  0.0  0
 K8A  CONST_13  C9   C6   C1   N5  180.00  0.0  0
 K8A  CONST_14  C12  C10  C8   C6    0.00  0.0  0
 K8A  CONST_15  C12  N7   C9   C6    0.00  0.0  0
 K8A  CONST_16  C8   C10  C12  N7    0.00  0.0  0
 K8A  CONST_17  C8   C6   C9   N7    0.00  0.0  0
 K8A  CONST_18  C10  C8   C6   C9    0.00  0.0  0
 K8A  CONST_19  C10  C12  N7   C9    0.00  0.0  0
 K8A  CONST_20  BR1  C10  C8   C6  180.00  0.0  0
 K8A  CONST_21  BR1  C10  C12  N7  180.00  0.0  0
 K8A  CONST_22  H2   C8   C6   C1    0.00  0.0  0
 K8A  CONST_23  H3   C9   C6   C1    0.00  0.0  0
 K8A  CONST_24  H1   N2   N3   C1  180.00  0.0  0
 K8A  CONST_25  H4   C12  C10  C8  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
 K8A  plan-1  C1   0.020
 K8A  plan-1  N2   0.020
 K8A  plan-1  N3   0.020
 K8A  plan-1  N4   0.020
 K8A  plan-1  N5   0.020
 K8A  plan-1  C6   0.020
 K8A  plan-1  H1   0.020
 K8A  plan-2  C1   0.020
 K8A  plan-2  C6   0.020
 K8A  plan-2  N7   0.020
 K8A  plan-2  C8   0.020
 K8A  plan-2  C9   0.020
 K8A  plan-2  C10  0.020
 K8A  plan-2  BR1  0.020
 K8A  plan-2  C12  0.020
 K8A  plan-2  H2   0.020
 K8A  plan-2  H3   0.020
 K8A  plan-2  H4   0.020

