# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:41:49 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 4-bromanyl-3,5-dimethyl-1~{H}-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)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
 8PQ  8PQ  4-bromanyl-3,5-dimethyl-1~{H}-pyrazole  ligand  15  8  .  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_8PQ
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
 8PQ  C4  C   CR5   0  -0.400  -0.2196  -0.0024   0.0107
 8PQ  C2  C   CR5   0   0.444  -1.0235  -1.1219  -0.0232
 8PQ  BR  BR  BR    0  -0.057   1.6412   0.0136   0.0359
 8PQ  C1  C   CR5   0   0.293  -1.0786   1.1126   0.0208
 8PQ  C   C   CH3   0  -0.736  -0.7148   2.5535   0.0555
 8PQ  C3  C   CH3   0  -0.734  -0.6981  -2.5696  -0.0364
 8PQ  N1  N   NR15  0  -0.482  -2.2724  -0.6311  -0.0308
 8PQ  N   N   N     0  -0.292  -2.3320   0.6995  -0.0059
 8PQ  H3  H   HCH3  0   0.249  -0.0766   2.8219  -0.7875
 8PQ  H2  H   HCH3  0   0.253  -1.6075   3.1747   0.0161
 8PQ  H1  H   HCH3  0   0.250  -0.1685   2.8036   0.9661
 8PQ  H5  H   HCH3  0   0.265  -0.2821  -2.8858   0.9207
 8PQ  H4  H   HCH3  0   0.264  -1.5839  -3.1714  -0.2321
 8PQ  H6  H   HCH3  0   0.262   0.0392  -2.7947  -0.8063
 8PQ  H   H   HNR5  0   0.419  -3.1266  -1.1664  -0.0550

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
 8PQ  C   C1  single    1.487  0.020  1.487
 8PQ  BR  C4  single    1.861  0.020  1.861
 8PQ  C1  C4  aromatic  1.408  0.020  1.408
 8PQ  C1  N   aromatic  1.320  0.020  1.320
 8PQ  C4  C2  aromatic  1.379  0.020  1.379
 8PQ  N   N1  aromatic  1.332  0.020  1.332
 8PQ  C2  N1  aromatic  1.342  0.020  1.342
 8PQ  C2  C3  single    1.484  0.020  1.484
 8PQ  C   H3  single    0.970  0.020  1.090
 8PQ  C   H2  single    0.970  0.020  1.090
 8PQ  C   H1  single    0.970  0.020  1.090
 8PQ  C3  H5  single    0.970  0.020  1.090
 8PQ  C3  H4  single    0.970  0.020  1.090
 8PQ  C3  H6  single    0.970  0.020  1.090
 8PQ  N1  H   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
 8PQ  C1  C4  BR  127.11  3.000
 8PQ  C1  C4  C2  106.71  3.000
 8PQ  BR  C4  C2  126.18  3.000
 8PQ  N1  C2  C3  124.11  3.000
 8PQ  C3  C2  C4  131.65  3.000
 8PQ  N1  C2  C4  104.23  3.000
 8PQ  N   C1  C   122.43  3.000
 8PQ  N   C1  C4  109.36  3.000
 8PQ  C   C1  C4  128.22  3.000
 8PQ  H1  C   H2  108.07  3.000
 8PQ  H1  C   H3  107.20  3.000
 8PQ  H2  C   H3  108.15  3.000
 8PQ  H1  C   C1  111.36  3.000
 8PQ  H2  C   C1  110.59  3.000
 8PQ  H3  C   C1  111.33  3.000
 8PQ  H6  C3  H4  108.03  3.000
 8PQ  H6  C3  H5  107.59  3.000
 8PQ  H4  C3  H5  107.93  3.000
 8PQ  H6  C3  C2  110.87  3.000
 8PQ  H4  C3  C2  111.26  3.000
 8PQ  H5  C3  C2  111.02  3.000
 8PQ  H   N1  N   119.52  3.000
 8PQ  H   N1  C2  126.47  3.000
 8PQ  N   N1  C2  114.00  3.000
 8PQ  N1  N   C1  105.69  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
 8PQ  CONST_01  N1  N   C1  C4    0.00   0.0  0
 8PQ  CONST_02  N   N1  C2  C4    0.00   0.0  0
 8PQ  CONST_03  N   C1  C4  C2    0.00   0.0  0
 8PQ  CONST_04  C1  N   N1  C2    0.00   0.0  0
 8PQ  CONST_05  N1  C2  C4  C1    0.00   0.0  0
 8PQ  CONST_06  C   C1  C4  C2  180.00   0.0  0
 8PQ  CONST_07  N   C1  C4  BR  180.00   0.0  0
 8PQ  CONST_08  N1  C2  C4  BR  180.00   0.0  0
 8PQ  CONST_09  C3  C2  C4  C1  180.00   0.0  0
 8PQ  CONST_10  N1  N   C1  C   180.00   0.0  0
 8PQ  CONST_11  N   N1  C2  C3  180.00   0.0  0
 8PQ  CONST_12  H   N1  C2  C4  180.00   0.0  0
 8PQ  Var_01    H3  C   C1  C4   57.55  30.0  2
 8PQ  Var_02    H5  C3  C2  C4   69.26  30.0  2

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
 8PQ  plan-1  C4  0.020
 8PQ  plan-1  C2  0.020
 8PQ  plan-1  BR  0.020
 8PQ  plan-1  C1  0.020
 8PQ  plan-1  C   0.020
 8PQ  plan-1  C3  0.020
 8PQ  plan-1  N1  0.020
 8PQ  plan-1  N   0.020
 8PQ  plan-1  H   0.020

