# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:06:24 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: pentabromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)c(Br)c(Br)c(Br)c1Br
#
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
 PBR  PBR  'pentabromophenol         '  ligand  13  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBR
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
 PBR  BR1  BR  BR    0   0.049   2.1336  -0.1741   2.7085
 PBR  BR2  BR  BR    0   0.065  -1.1412   0.0140   2.7979
 PBR  BR3  BR  BR    0   0.052  -2.8471   0.1529  -0.0001
 PBR  BR4  BR  BR    0   0.062  -1.2457   0.1005  -2.8623
 PBR  BR5  BR  BR    0   0.054   2.0445  -0.1070  -2.8838
 PBR  O1   O   OH1   0  -0.579   3.1437  -0.2065  -0.2032
 PBR  C1   C   CR6   0  -0.227   1.1345  -0.0995   1.1242
 PBR  C2   C   CR6   0  -0.070  -0.2562  -0.0168   1.1539
 PBR  C3   C   CR6   0  -0.111  -0.9805   0.0429  -0.0356
 PBR  C4   C   CR6   0  -0.061  -0.2988   0.0192  -1.2551
 PBR  C5   C   CR6   0  -0.218   1.0881  -0.0667  -1.2786
 PBR  C6   C   CR6   0   0.493   1.8244  -0.1278  -0.0907
 PBR  H1   H   HOH1  0   0.490   3.5930  -0.2894   0.6489

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
 PBR  BR1  C1  single    1.875  0.020  1.875
 PBR  BR2  C2  single    1.867  0.020  1.867
 PBR  BR3  C3  single    1.870  0.020  1.870
 PBR  BR4  C4  single    1.867  0.020  1.867
 PBR  BR5  C5  single    1.869  0.020  1.869
 PBR  O1   C6  single    1.326  0.020  1.326
 PBR  O1   H1  single    0.850  0.020  0.980
 PBR  C1   C2  aromatic  1.393  0.020  1.393
 PBR  C1   C6  aromatic  1.397  0.020  1.397
 PBR  C2   C3  aromatic  1.394  0.020  1.394
 PBR  C3   C4  aromatic  1.397  0.020  1.397
 PBR  C4   C5  aromatic  1.390  0.020  1.390
 PBR  C5   C6  aromatic  1.399  0.020  1.399

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
 PBR  H1  O1  C6   113.11  3.000
 PBR  C6  C1  C2   120.83  3.000
 PBR  C6  C1  BR1  118.08  3.000
 PBR  C2  C1  BR1  121.09  3.000
 PBR  C3  C2  C1   120.19  3.000
 PBR  C3  C2  BR2  120.28  3.000
 PBR  C1  C2  BR2  119.52  3.000
 PBR  C4  C3  C2   119.38  3.000
 PBR  C4  C3  BR3  120.30  3.000
 PBR  C2  C3  BR3  120.33  3.000
 PBR  C5  C4  C3   120.18  3.000
 PBR  C5  C4  BR4  119.62  3.000
 PBR  C3  C4  BR4  120.20  3.000
 PBR  C6  C5  C4   120.90  3.000
 PBR  C6  C5  BR5  117.32  3.000
 PBR  C4  C5  BR5  121.77  3.000
 PBR  C5  C6  C1   118.52  3.000
 PBR  C5  C6  O1   117.00  3.000
 PBR  C1  C6  O1   124.48  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
 PBR  CONST_01  C4  C3  C2  C1     0.00  0.0  0
 PBR  CONST_02  C4  C5  C6  C1     0.00  0.0  0
 PBR  CONST_03  C5  C6  C1  C2     0.00  0.0  0
 PBR  CONST_04  C5  C4  C3  C2     0.00  0.0  0
 PBR  CONST_05  C6  C1  C2  C3     0.00  0.0  0
 PBR  CONST_06  C6  C5  C4  C3     0.00  0.0  0
 PBR  CONST_07  C3  C2  C1  BR1  180.00  0.0  0
 PBR  CONST_08  C5  C6  C1  BR1  180.00  0.0  0
 PBR  CONST_09  C6  C1  C2  BR2  180.00  0.0  0
 PBR  CONST_10  C4  C3  C2  BR2  180.00  0.0  0
 PBR  CONST_11  C1  C2  C3  BR3  180.00  0.0  0
 PBR  CONST_12  C5  C4  C3  BR3  180.00  0.0  0
 PBR  CONST_13  C2  C3  C4  BR4  180.00  0.0  0
 PBR  CONST_14  C6  C5  C4  BR4  180.00  0.0  0
 PBR  CONST_15  C3  C4  C5  BR5  180.00  0.0  0
 PBR  CONST_16  C1  C6  C5  BR5  180.00  0.0  0
 PBR  CONST_17  C2  C1  C6  O1   180.00  0.0  0
 PBR  CONST_18  C4  C5  C6  O1   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
 PBR  plan-1  BR1  0.020
 PBR  plan-1  BR2  0.020
 PBR  plan-1  BR3  0.020
 PBR  plan-1  BR4  0.020
 PBR  plan-1  BR5  0.020
 PBR  plan-1  O1   0.020
 PBR  plan-1  C1   0.020
 PBR  plan-1  C2   0.020
 PBR  plan-1  C3   0.020
 PBR  plan-1  C4   0.020
 PBR  plan-1  C5   0.020
 PBR  plan-1  C6   0.020

