# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:14:20 2021
#   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  15  10  .  2022-03-29  2022-11-18
;
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  -0.266  -1.6346  11.8439  -4.4848
 W3A  C4  C   CR15  0  -0.024  -2.2947  10.8858  -5.1019
 W3A  O1  O   O     0  -0.423   0.7221  10.9617  -2.4235
 W3A  C3  C   C     0   0.547   1.0892  11.9997  -2.9024
 W3A  O   O   OH1   0  -0.585   1.9390  12.8399  -2.3371
 W3A  C2  C   CH2   0  -0.431   0.6474  12.5235  -4.2530
 W3A  N   N   NR5   0  -0.257  -0.3613  11.6875  -4.8341
 W3A  C1  C   CR15  0   0.087  -0.1687  10.6378  -5.6513
 W3A  C   C   CR5   0  -0.342  -1.4133  10.0938  -5.8545
 W3A  BR  BR  BR    0  -0.037  -1.8338   8.6266  -6.9154
 W3A  H1  H   HCR5  0   0.282  -3.3647  10.7896  -5.0014
 W3A  H2  H   HOH1  0   0.490   2.2316  12.5010  -1.4773
 W3A  H3  H   HCH2  0   0.321   1.5077  12.5731  -4.9220
 W3A  H4  H   HCH2  0   0.324   0.2595  13.5377  -4.1536
 W3A  H5  H   HCR5  0   0.315   0.8029  10.3622  -6.0272

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    1.859  0.020  1.859
 W3A  C   C1  aromatic  1.373  0.020  1.373
 W3A  C   C4  aromatic  1.404  0.020  1.404
 W3A  C1  N   aromatic  1.344  0.020  1.344
 W3A  C4  N1  aromatic  1.317  0.020  1.317
 W3A  N   N1  aromatic  1.330  0.020  1.330
 W3A  N   C2  single    1.433  0.020  1.433
 W3A  C2  C3  single    1.514  0.020  1.514
 W3A  C3  O1  double    1.201  0.020  1.201
 W3A  C3  O   single    1.322  0.020  1.322
 W3A  C4  H1  single    0.930  0.020  1.080
 W3A  O   H2  single    0.850  0.020  0.980
 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  105.75  3.000
 W3A  H1  C4  C   128.49  3.000
 W3A  H1  C4  N1  121.22  3.000
 W3A  C   C4  N1  110.30  3.000
 W3A  C2  C3  O   110.43  3.000
 W3A  O   C3  O1  125.13  3.000
 W3A  C2  C3  O1  124.44  3.000
 W3A  H2  O   C3  110.55  3.000
 W3A  H4  C2  H3  107.10  3.000
 W3A  H4  C2  N   109.22  3.000
 W3A  H3  C2  N   109.45  3.000
 W3A  H4  C2  C3  110.13  3.000
 W3A  H3  C2  C3  109.42  3.000
 W3A  N   C2  C3  111.42  3.000
 W3A  C1  N   C2  126.96  3.000
 W3A  C2  N   N1  119.93  3.000
 W3A  C1  N   N1  112.88  3.000
 W3A  H5  C1  C   131.61  3.000
 W3A  H5  C1  N   122.75  3.000
 W3A  C   C1  N   105.63  3.000
 W3A  BR  C   C1  127.02  3.000
 W3A  C1  C   C4  105.44  3.000
 W3A  BR  C   C4  127.54  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  CONST_12  H2  O   C3  O1    0.00   0.0  0
 W3A  Var_01    C3  C2  N   N1   83.14  30.0  2
 W3A  Var_02    N   C2  C3  O1    5.49  30.0  1

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
 W3A  plan-2  H2  0.020

