# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:11:33 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCN1C=CC(=CC1=O)Br
#
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
 UUS  UUS  4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one  ligand  19  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UUS
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
 UUS  C4  C   CR16  0  -0.397  -21.5297  13.3396  27.9143
 UUS  C5  C   CR6   0   0.030  -22.3551  12.5513  27.0846
 UUS  C6  C   CR16  0  -0.440  -21.9009  12.0312  25.9163
 UUS  N   N   NR6   0  -0.508  -19.7746  13.0427  26.3361
 UUS  C   C   CR6   0   0.581  -20.5532  12.2766  25.4725
 UUS  O   O   O     0  -0.509  -20.0907  11.8554  24.4176
 UUS  C1  C   CH2   0  -0.360  -18.4028  13.3562  25.9436
 UUS  C2  C   CH2   0  -0.154  -18.3282  14.5783  25.0530
 UUS  C3  C   CR16  0   0.083  -20.2583  13.5541  27.4903
 UUS  O1  O   OH1   0  -0.665  -18.8184  15.6829  25.7737
 UUS  BR  BR  BR    0  -0.010  -24.1251  12.2244  27.6335
 UUS  H1  H   HCR6  0   0.296  -21.8678  13.7598  28.8483
 UUS  H2  H   HCR6  0   0.293  -22.5225  11.4248  25.2722
 UUS  H3  H   HCH2  0   0.280  -17.9759  12.4995  25.4275
 UUS  H4  H   HCH2  0   0.273  -17.8235  13.5131  26.8532
 UUS  H5  H   HCH2  0   0.214  -18.9009  14.3994  24.1364
 UUS  H6  H   HCH2  0   0.216  -17.2798  14.7081  24.7570
 UUS  H7  H   HCR6  0   0.315  -19.5660  14.1392  28.0772
 UUS  H8  H   HOH1  0   0.461  -18.8841  16.4324  25.1755

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
 UUS  O   C   double  1.226  0.020  1.226
 UUS  C2  O1  single  1.407  0.020  1.407
 UUS  C2  C1  single  1.514  0.020  1.514
 UUS  C   C6  single  1.440  0.020  1.440
 UUS  C   N   single  1.392  0.020  1.392
 UUS  C6  C5  double  1.357  0.020  1.357
 UUS  C1  N   single  1.461  0.020  1.461
 UUS  N   C3  single  1.352  0.020  1.352
 UUS  C5  BR  single  1.882  0.020  1.882
 UUS  C5  C4  single  1.411  0.020  1.411
 UUS  C3  C4  double  1.357  0.020  1.357
 UUS  C4  H1  single  0.930  0.020  1.080
 UUS  C6  H2  single  0.930  0.020  1.080
 UUS  C1  H3  single  0.970  0.020  1.090
 UUS  C1  H4  single  0.970  0.020  1.090
 UUS  C2  H5  single  0.970  0.020  1.090
 UUS  C2  H6  single  0.970  0.020  1.090
 UUS  C3  H7  single  0.930  0.020  1.080
 UUS  O1  H8  single  0.850  0.020  0.980

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
 UUS  H1  C4  C3  120.17  3.000
 UUS  H1  C4  C5  122.91  3.000
 UUS  C3  C4  C5  116.91  3.000
 UUS  BR  C5  C6  119.96  3.000
 UUS  BR  C5  C4  118.41  3.000
 UUS  C6  C5  C4  121.63  3.000
 UUS  H2  C6  C   116.75  3.000
 UUS  H2  C6  C5  122.37  3.000
 UUS  C   C6  C5  120.88  3.000
 UUS  C3  N   C1  118.96  3.000
 UUS  C3  N   C   122.52  3.000
 UUS  C1  N   C   118.46  3.000
 UUS  O   C   N   120.77  3.000
 UUS  N   C   C6  115.21  3.000
 UUS  O   C   C6  124.02  3.000
 UUS  H4  C1  H3  107.51  3.000
 UUS  H4  C1  C2  110.40  3.000
 UUS  H3  C1  C2  109.72  3.000
 UUS  H4  C1  N   107.81  3.000
 UUS  H3  C1  N   109.09  3.000
 UUS  C2  C1  N   112.18  3.000
 UUS  H6  C2  H5  107.05  3.000
 UUS  H6  C2  O1  112.23  3.000
 UUS  H5  C2  O1  112.01  3.000
 UUS  H6  C2  C1  107.53  3.000
 UUS  H5  C2  C1  109.54  3.000
 UUS  O1  C2  C1  108.37  3.000
 UUS  H7  C3  N   116.08  3.000
 UUS  H7  C3  C4  121.09  3.000
 UUS  N   C3  C4  122.82  3.000
 UUS  H8  O1  C2  108.49  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
 UUS  CONST_01  C3  N   C   C6    0.00   0.0  0
 UUS  CONST_02  C1  N   C   C6  180.00   0.0  0
 UUS  CONST_03  C3  N   C   O   180.00   0.0  0
 UUS  CONST_04  C1  N   C   O     0.00   0.0  0
 UUS  Var_01    C2  C1  N   C    84.85  30.0  2
 UUS  Var_02    O1  C2  C1  N    61.80  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
 UUS  plan-1  C4  0.020
 UUS  plan-1  C5  0.020
 UUS  plan-1  C6  0.020
 UUS  plan-1  N   0.020
 UUS  plan-1  C   0.020
 UUS  plan-1  O   0.020
 UUS  plan-1  C1  0.020
 UUS  plan-1  C3  0.020
 UUS  plan-1  BR  0.020
 UUS  plan-1  H1  0.020
 UUS  plan-1  H2  0.020
 UUS  plan-1  H7  0.020

