# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:06:14 2021
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-bromo-2-hydroxybenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Br)cc1C#N
#
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
 UUJ  UUJ  5-bromo-2-hydroxybenzonitrile  ligand  14  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UUJ
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
 UUJ  C4  C   CR6   0  -0.131  -24.7778  21.4479   9.6203
 UUJ  C5  C   CR16  0  -0.197  -25.7733  21.1423  10.5428
 UUJ  C6  C   CR16  0  -0.366  -25.4618  20.4587  11.7035
 UUJ  N   N   NS    0  -0.246  -20.7233  19.6749  11.4760
 UUJ  C   C   CR6   0   0.387  -24.1508  20.0680  11.9615
 UUJ  O   O   OH1   0  -0.596  -23.7756  19.4056  13.0542
 UUJ  C1  C   CR6   0  -0.089  -23.1582  20.3831  11.0256
 UUJ  C2  C   CSP   0   0.077  -21.8142  19.9896  11.2790
 UUJ  C3  C   CR16  0  -0.208  -23.4702  21.0734   9.8536
 UUJ  BR  BR  BR    0  -0.027  -25.2162  22.3797   8.0429
 UUJ  H1  H   HCR6  0   0.299  -26.8001  21.4329  10.3664
 UUJ  H2  H   HCR6  0   0.301  -26.2472  20.2263  12.4121
 UUJ  H3  H   HOH1  0   0.492  -24.5282  19.2301  13.6326
 UUJ  H4  H   HCR6  0   0.305  -22.6819  21.3024   9.1497

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
 UUJ  BR  C4  single    1.884  0.020  1.884
 UUJ  C4  C3  aromatic  1.380  0.020  1.380
 UUJ  C4  C5  aromatic  1.391  0.020  1.391
 UUJ  C3  C1  aromatic  1.395  0.020  1.395
 UUJ  C5  C6  aromatic  1.383  0.020  1.383
 UUJ  C1  C2  single    1.423  0.020  1.423
 UUJ  C1  C   aromatic  1.400  0.020  1.400
 UUJ  C2  N   triple    1.152  0.020  1.152
 UUJ  C6  C   aromatic  1.392  0.020  1.392
 UUJ  C   O   single    1.332  0.020  1.332
 UUJ  C5  H1  single    0.930  0.020  1.080
 UUJ  C6  H2  single    0.930  0.020  1.080
 UUJ  O   H3  single    0.850  0.020  0.980
 UUJ  C3  H4  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
 UUJ  BR  C4  C3  119.76  3.000
 UUJ  C3  C4  C5  120.41  3.000
 UUJ  BR  C4  C5  119.83  3.000
 UUJ  H1  C5  C6  118.93  3.000
 UUJ  H1  C5  C4  120.80  3.000
 UUJ  C6  C5  C4  120.27  3.000
 UUJ  H2  C6  C   120.10  3.000
 UUJ  H2  C6  C5  119.47  3.000
 UUJ  C   C6  C5  120.43  3.000
 UUJ  C1  C   O   117.43  3.000
 UUJ  O   C   C6  123.85  3.000
 UUJ  C1  C   C6  118.73  3.000
 UUJ  H3  O   C   111.25  3.000
 UUJ  C3  C1  C2  119.83  3.000
 UUJ  C2  C1  C   119.23  3.000
 UUJ  C3  C1  C   120.94  3.000
 UUJ  C1  C2  N   180.00  3.000
 UUJ  H4  C3  C1  119.24  3.000
 UUJ  H4  C3  C4  121.54  3.000
 UUJ  C1  C3  C4  119.22  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
 UUJ  CONST_01  C   C1  C3  C4    0.00  0.0  0
 UUJ  CONST_02  C   C6  C5  C4    0.00  0.0  0
 UUJ  CONST_03  C1  C3  C4  C5    0.00  0.0  0
 UUJ  CONST_04  C1  C   C6  C5    0.00  0.0  0
 UUJ  CONST_05  C3  C4  C5  C6    0.00  0.0  0
 UUJ  CONST_06  C3  C1  C   C6    0.00  0.0  0
 UUJ  CONST_07  C2  C1  C3  C4  180.00  0.0  0
 UUJ  CONST_08  O   C   C6  C5  180.00  0.0  0
 UUJ  CONST_09  BR  C4  C5  C6  180.00  0.0  0
 UUJ  CONST_10  C2  C1  C   C6  180.00  0.0  0
 UUJ  CONST_11  C3  C1  C   O   180.00  0.0  0
 UUJ  CONST_12  BR  C4  C3  C1  180.00  0.0  0
 UUJ  CONST_13  H2  C6  C5  C4  180.00  0.0  0
 UUJ  CONST_14  H4  C3  C4  C5  180.00  0.0  0
 UUJ  CONST_15  H1  C5  C6  C   180.00  0.0  0

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
 UUJ  plan-1  C4  0.020
 UUJ  plan-1  C5  0.020
 UUJ  plan-1  C6  0.020
 UUJ  plan-1  N   0.020
 UUJ  plan-1  C   0.020
 UUJ  plan-1  O   0.020
 UUJ  plan-1  C1  0.020
 UUJ  plan-1  C2  0.020
 UUJ  plan-1  C3  0.020
 UUJ  plan-1  BR  0.020
 UUJ  plan-1  H1  0.020
 UUJ  plan-1  H2  0.020
 UUJ  plan-1  H4  0.020

