# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:30:13 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (4-bromo-1H-pyrazol-1-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1cc(Br)cn1
#
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
 W3A  W3A  '(4-bromo-1H-pyrazol-1-yl)acetic acid'  ligand  14  10  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W3A
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
 W3A  N1  N   N      0  -0.278  -1.5889  11.8741  -4.4858
 W3A  C4  C   CR15   0  -0.041  -2.2594  10.8938  -5.0631
 W3A  O1  O   O      0  -0.585   0.9331  10.9323  -2.5632
 W3A  C3  C   C      0   0.412   1.3218  12.0343  -2.9756
 W3A  O   O   OC    -1  -0.603   2.1636  12.8032  -2.4796
 W3A  C2  C   CH2    0  -0.451   0.7099  12.5597  -4.3007
 W3A  N   N   NR5    0  -0.233  -0.3221  11.7148  -4.8495
 W3A  C1  C   CR15   0   0.074  -0.1414  10.6438  -5.6343
 W3A  C   C   CR5    0  -0.342  -1.3878  10.0852  -5.8036
 W3A  BR  BR  BR     0  -0.054  -1.8125   8.5834  -6.8183
 W3A  H1  H   HCR5   0   0.271  -3.3274  10.7981  -4.9422
 W3A  H3  H   HCH2   0   0.263   1.4992  12.6612  -5.0473
 W3A  H4  H   HCH2   0   0.266   0.2830  13.5514  -4.1507
 W3A  H5  H   HCR5   0   0.300   0.8254  10.3597  -6.0167

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
 W3A  BR  C   single    1.862  0.020  1.862
 W3A  C   C1  aromatic  1.376  0.020  1.376
 W3A  C   C4  aromatic  1.401  0.020  1.401
 W3A  C1  N   aromatic  1.340  0.020  1.340
 W3A  C4  N1  aromatic  1.321  0.020  1.321
 W3A  N   N1  aromatic  1.327  0.020  1.327
 W3A  N   C2  single    1.442  0.020  1.442
 W3A  C2  C3  single    1.551  0.020  1.551
 W3A  C3  O1  deloc     1.239  0.020  1.239
 W3A  C3  O   deloc     1.243  0.020  1.243
 W3A  C4  H1  single    0.930  0.020  1.080
 W3A  C2  H3  single    0.970  0.020  1.090
 W3A  C2  H4  single    0.970  0.020  1.090
 W3A  C1  H5  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
 W3A  N   N1  C4  106.01  3.000
 W3A  H1  C4  C   128.60  3.000
 W3A  H1  C4  N1  121.29  3.000
 W3A  C   C4  N1  110.10  3.000
 W3A  C2  C3  O   113.48  3.000
 W3A  O   C3  O1  129.01  3.000
 W3A  C2  C3  O1  117.50  3.000
 W3A  H4  C2  H3  107.03  3.000
 W3A  H4  C2  N   107.76  3.000
 W3A  H3  C2  N   108.16  3.000
 W3A  H4  C2  C3  110.19  3.000
 W3A  H3  C2  C3  109.31  3.000
 W3A  N   C2  C3  114.13  3.000
 W3A  C1  N   C2  126.48  3.000
 W3A  C2  N   N1  120.55  3.000
 W3A  C1  N   N1  112.64  3.000
 W3A  H5  C1  C   131.43  3.000
 W3A  H5  C1  N   122.65  3.000
 W3A  C   C1  N   105.92  3.000
 W3A  BR  C   C1  126.95  3.000
 W3A  C1  C   C4  105.32  3.000
 W3A  BR  C   C4  127.73  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
 W3A  CONST_01  C1  C   C4  N1    0.00   0.0  0
 W3A  CONST_02  C   C1  N   N1    0.00   0.0  0
 W3A  CONST_03  N   C1  C   C4    0.00   0.0  0
 W3A  CONST_04  C1  N   N1  C4    0.00   0.0  0
 W3A  CONST_05  C   C4  N1  N     0.00   0.0  0
 W3A  CONST_06  BR  C   C4  N1  180.00   0.0  0
 W3A  CONST_07  C2  N   N1  C4  180.00   0.0  0
 W3A  CONST_08  C   C1  N   C2  180.00   0.0  0
 W3A  CONST_09  BR  C   C1  N   180.00   0.0  0
 W3A  CONST_10  H5  C1  N   N1  180.00   0.0  0
 W3A  CONST_11  H1  C4  N1  N   180.00   0.0  0
 W3A  Var_01    C3  C2  N   N1   88.20  30.0  2
 W3A  Var_02    N   C2  C3  O1    3.90  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
 W3A  plan-1  N1  0.020
 W3A  plan-1  C4  0.020
 W3A  plan-1  C2  0.020
 W3A  plan-1  N   0.020
 W3A  plan-1  C1  0.020
 W3A  plan-1  C   0.020
 W3A  plan-1  BR  0.020
 W3A  plan-1  H1  0.020
 W3A  plan-1  H5  0.020
 W3A  plan-2  O1  0.020
 W3A  plan-2  C3  0.020
 W3A  plan-2  O   0.020
 W3A  plan-2  C2  0.020

