# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:42:08 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 5-bromanylpyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cncnc1
#
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
 HHN  HHN  '5-bromanylpyrimidine     '  ligand  10  7  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HHN
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
 HHN  C4   C   CR16  0   0.004  -0.9746   1.1828  -0.0257
 HHN  N1   N   N     0  -0.380  -2.2731  -1.1976  -0.0388
 HHN  N2   N   N     0  -0.380  -2.2994   1.1635  -0.0240
 HHN  C3   C   CR16  0   0.065  -2.8853  -0.0236  -0.0300
 HHN  C1   C   CR6   0  -0.197  -0.2424   0.0057  -0.0336
 HHN  C2   C   CR16  0   0.005  -0.9484  -1.1876  -0.0407
 HHN  H1   H   HCR6  0   0.299  -0.4899   2.1528  -0.0211
 HHN  H2   H   HCR6  0   0.277  -3.9689  -0.0360  -0.0274
 HHN  H3   H   HCR6  0   0.299  -0.4420  -2.1465  -0.0482
 HHN  BR1  BR  BR    0   0.008   1.6288   0.0264  -0.0346

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
 HHN  C3  N1   aromatic  1.324  0.020  1.324
 HHN  C3  N2   aromatic  1.324  0.020  1.324
 HHN  N1  C2   aromatic  1.325  0.020  1.325
 HHN  N2  C4   aromatic  1.325  0.020  1.325
 HHN  C2  C1   aromatic  1.386  0.020  1.386
 HHN  C4  C1   aromatic  1.386  0.020  1.386
 HHN  C1  BR1  single    1.871  0.020  1.871
 HHN  C4  H1   single    0.930  0.020  1.080
 HHN  C3  H2   single    0.930  0.020  1.080
 HHN  C2  H3   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
 HHN  H1   C4  C1   121.57  3.000
 HHN  H1   C4  N2   117.38  3.000
 HHN  C1   C4  N2   121.05  3.000
 HHN  C2   N1  C3   117.10  3.000
 HHN  C3   N2  C4   117.10  3.000
 HHN  H2   C3  N2   116.92  3.000
 HHN  H2   C3  N1   116.88  3.000
 HHN  N2   C3  N1   126.20  3.000
 HHN  C2   C1  BR1  121.24  3.000
 HHN  BR1  C1  C4   121.25  3.000
 HHN  C2   C1  C4   117.51  3.000
 HHN  H3   C2  C1   121.55  3.000
 HHN  H3   C2  N1   117.40  3.000
 HHN  C1   C2  N1   121.05  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
 HHN  CONST_01  N1   C3  N2  C4    0.00  0.0  0
 HHN  CONST_02  N1   C2  C1  C4    0.00  0.0  0
 HHN  CONST_03  C2   N1  C3  N2    0.00  0.0  0
 HHN  CONST_04  C2   C1  C4  N2    0.00  0.0  0
 HHN  CONST_05  C1   C2  N1  C3    0.00  0.0  0
 HHN  CONST_06  C1   C4  N2  C3    0.00  0.0  0
 HHN  CONST_07  BR1  C1  C2  N1  180.00  0.0  0
 HHN  CONST_08  BR1  C1  C4  N2  180.00  0.0  0
 HHN  CONST_09  H2   C3  N2  C4  180.00  0.0  0
 HHN  CONST_10  H3   C2  C1  C4  180.00  0.0  0
 HHN  CONST_11  H1   C4  N2  C3  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
 HHN  plan-1  C4   0.020
 HHN  plan-1  N1   0.020
 HHN  plan-1  N2   0.020
 HHN  plan-1  C3   0.020
 HHN  plan-1  C1   0.020
 HHN  plan-1  C2   0.020
 HHN  plan-1  H1   0.020
 HHN  plan-1  H2   0.020
 HHN  plan-1  H3   0.020
 HHN  plan-1  BR1  0.020

