# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:02:29 2021
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCn1cc(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
 UU1  UU1  2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol  ligand  16  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UU1
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
 UU1  N1  N   N     0  -0.276  -20.0670  11.4086  25.4950
 UU1  C4  C   CR15  0  -0.030  -21.3682  11.2465  25.6379
 UU1  N   N   NR5   0  -0.254  -19.7460  12.4577  26.2451
 UU1  C   C   CR5   0  -0.346  -21.8864  12.2262  26.4961
 UU1  O   O   OH1   0  -0.664  -18.9700  15.0129  25.1864
 UU1  C1  C   CR15  0   0.085  -20.8081  12.9973  26.8635
 UU1  C2  C   CH2   0  -0.332  -18.3916  12.9678  26.2358
 UU1  C3  C   CH2   0  -0.152  -18.1350  13.8887  25.0618
 UU1  BR  BR  BR    0  -0.046  -23.6533  12.4406  27.0369
 UU1  H1  H   HCR5  0   0.278  -21.8903  10.4441  25.1400
 UU1  H2  H   HOH1  0   0.460  -18.8946  15.5381  24.3848
 UU1  H3  H   HCR5  0   0.306  -20.7331  13.8555  27.5100
 UU1  H4  H   HCH2  0   0.278  -17.7100  12.1195  26.1941
 UU1  H5  H   HCH2  0   0.270  -18.2177  13.4876  27.1779
 UU1  H6  H   HCH2  0   0.211  -18.3189  13.3408  24.1298
 UU1  H7  H   HCH2  0   0.213  -17.0716  14.1573  25.0751

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
 UU1  C3  O   single    1.406  0.020  1.406
 UU1  C3  C2  single    1.514  0.020  1.514
 UU1  N1  C4  aromatic  1.319  0.020  1.319
 UU1  N1  N   aromatic  1.329  0.020  1.329
 UU1  C4  C   aromatic  1.402  0.020  1.402
 UU1  N   C2  single    1.447  0.020  1.447
 UU1  N   C1  aromatic  1.342  0.020  1.342
 UU1  C   C1  aromatic  1.376  0.020  1.376
 UU1  C   BR  single    1.860  0.020  1.860
 UU1  C4  H1  single    0.930  0.020  1.080
 UU1  O   H2  single    0.850  0.020  0.980
 UU1  C1  H3  single    0.930  0.020  1.080
 UU1  C2  H4  single    0.970  0.020  1.090
 UU1  C2  H5  single    0.970  0.020  1.090
 UU1  C3  H6  single    0.970  0.020  1.090
 UU1  C3  H7  single    0.970  0.020  1.090

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
 UU1  N   N1  C4  105.91  3.000
 UU1  H1  C4  C   128.56  3.000
 UU1  H1  C4  N1  121.24  3.000
 UU1  C   C4  N1  110.19  3.000
 UU1  C2  N   C1  127.00  3.000
 UU1  C1  N   N1  112.72  3.000
 UU1  C2  N   N1  120.04  3.000
 UU1  BR  C   C1  127.04  3.000
 UU1  BR  C   C4  127.57  3.000
 UU1  C1  C   C4  105.39  3.000
 UU1  H2  O   C3  108.44  3.000
 UU1  H3  C1  C   131.41  3.000
 UU1  H3  C1  N   122.80  3.000
 UU1  C   C1  N   105.78  3.000
 UU1  H5  C2  H4  107.74  3.000
 UU1  H5  C2  C3  110.68  3.000
 UU1  H4  C2  C3  109.76  3.000
 UU1  H5  C2  N   108.17  3.000
 UU1  H4  C2  N   108.14  3.000
 UU1  C3  C2  N   112.21  3.000
 UU1  H7  C3  H6  107.17  3.000
 UU1  H7  C3  C2  107.69  3.000
 UU1  H6  C3  C2  109.07  3.000
 UU1  H7  C3  O   112.27  3.000
 UU1  H6  C3  O   112.04  3.000
 UU1  C2  C3  O   108.48  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
 UU1  CONST_01  C1  C   C4  N1    0.00   0.0  0
 UU1  CONST_02  C   C1  N   N1    0.00   0.0  0
 UU1  CONST_03  C1  N   N1  C4    0.00   0.0  0
 UU1  CONST_04  N   C1  C   C4    0.00   0.0  0
 UU1  CONST_05  C   C4  N1  N     0.00   0.0  0
 UU1  CONST_06  BR  C   C4  N1  180.00   0.0  0
 UU1  CONST_07  C2  N   N1  C4  180.00   0.0  0
 UU1  CONST_08  BR  C   C1  N   180.00   0.0  0
 UU1  CONST_09  C2  N   C1  C   180.00   0.0  0
 UU1  CONST_10  H3  C1  N   N1  180.00   0.0  0
 UU1  CONST_11  H1  C4  N1  N   180.00   0.0  0
 UU1  Var_01    C3  C2  N   N1   82.42  30.0  2
 UU1  Var_02    O   C3  C2  N    63.31  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
 UU1  plan-1  N1  0.020
 UU1  plan-1  C4  0.020
 UU1  plan-1  N   0.020
 UU1  plan-1  C   0.020
 UU1  plan-1  C1  0.020
 UU1  plan-1  C2  0.020
 UU1  plan-1  BR  0.020
 UU1  plan-1  H1  0.020
 UU1  plan-1  H3  0.020

