# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 18:53:56 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 4-bromo-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1c[nH]nc1
#
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
 BYZ  BYZ  '4-bromo-1H-pyrazole      '  ligand  9  6  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BYZ
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
 BYZ  BR4  BR  BR    0  -0.040   1.4207   0.0222   0.0570
 BYZ  C4   C   CR5   0  -0.306  -0.4382  -0.0039   0.0381
 BYZ  C5   C   CR15  0   0.049  -1.2508  -1.1139   0.0235
 BYZ  N1   N   NR15  0  -0.414  -2.5021  -0.6338   0.0132
 BYZ  N2   N   N     0  -0.259  -2.5628   0.6905   0.0192
 BYZ  C3   C   CR15  0  -0.047  -1.3081   1.0977   0.0343
 BYZ  H1   H   HCR5  0   0.309  -1.0295  -2.1679   0.0199
 BYZ  H2   H   HNR5  0   0.431  -3.3529  -1.1747  -0.0001
 BYZ  H3   H   HCR5  0   0.278  -1.0606   2.1477   0.0422

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
 BYZ  N2  C3   aromatic  1.319  0.020  1.319
 BYZ  N2  N1   aromatic  1.326  0.020  1.326
 BYZ  C3  C4   aromatic  1.404  0.020  1.404
 BYZ  N1  C5   aromatic  1.340  0.020  1.340
 BYZ  C4  C5   aromatic  1.376  0.020  1.376
 BYZ  C4  BR4  single    1.859  0.020  1.859
 BYZ  C5  H1   single    0.930  0.020  1.080
 BYZ  N1  H2   single    0.860  0.020  1.020
 BYZ  C3  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
 BYZ  C3  C4  C5   105.49  3.000
 BYZ  C5  C4  BR4  127.01  3.000
 BYZ  C3  C4  BR4  127.50  3.000
 BYZ  H1  C5  N1   122.84  3.000
 BYZ  H1  C5  C4   131.93  3.000
 BYZ  N1  C5  C4   105.22  3.000
 BYZ  H2  N1  N2   119.82  3.000
 BYZ  H2  N1  C5   126.57  3.000
 BYZ  N2  N1  C5   113.61  3.000
 BYZ  C3  N2  N1   105.36  3.000
 BYZ  H3  C3  N2   121.24  3.000
 BYZ  H3  C3  C4   128.43  3.000
 BYZ  N2  C3  C4   110.32  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
 BYZ  CONST_01  N1  N2  C3  C4     0.00  0.0  0
 BYZ  CONST_02  N2  N1  C5  C4     0.00  0.0  0
 BYZ  CONST_03  C3  N2  N1  C5     0.00  0.0  0
 BYZ  CONST_04  N2  C3  C4  C5     0.00  0.0  0
 BYZ  CONST_05  C3  C4  C5  N1     0.00  0.0  0
 BYZ  CONST_06  N2  C3  C4  BR4  180.00  0.0  0
 BYZ  CONST_07  N1  C5  C4  BR4  180.00  0.0  0
 BYZ  CONST_08  H2  N1  C5  C4   180.00  0.0  0
 BYZ  CONST_09  H3  C3  C4  C5   180.00  0.0  0
 BYZ  CONST_10  H1  C5  N1  N2   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
 BYZ  plan-1  BR4  0.020
 BYZ  plan-1  C4   0.020
 BYZ  plan-1  C5   0.020
 BYZ  plan-1  N1   0.020
 BYZ  plan-1  N2   0.020
 BYZ  plan-1  C3   0.020
 BYZ  plan-1  H1   0.020
 BYZ  plan-1  H2   0.020
 BYZ  plan-1  H3   0.020

