# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 01:48:24 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,4-bis(bromanyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(Br)cc1Br
#
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
 Y8I  Y8I  '2,4-bis(bromanyl)phenol  '  ligand  13  9  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y8I
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
 Y8I  BR1  BR  BR    0  -0.037   3.0152   0.5292   0.1229
 Y8I  C02  C   CR6   0  -0.131   1.3510  -0.3516   0.0180
 Y8I  C03  C   CR16  0  -0.201   0.1892   0.3952  -0.0689
 Y8I  C04  C   CR6   0  -0.226  -1.0324  -0.2606  -0.1465
 Y8I  BR5  BR  BR    0  -0.016  -2.6087   0.7697  -0.2681
 Y8I  C06  C   CR6   0   0.404  -1.1134  -1.6551  -0.1389
 Y8I  O07  O   OH1   0  -0.607  -2.2484  -2.3576  -0.2145
 Y8I  C08  C   CR16  0  -0.330   0.0775  -2.3760  -0.0489
 Y8I  C09  C   CR16  0  -0.214   1.3007  -1.7389   0.0288
 Y8I  H1   H   HCR6  0   0.302   0.2233   1.4763  -0.0778
 Y8I  H2   H   HOH1  0   0.478  -3.0311  -1.7945  -0.2564
 Y8I  H3   H   HCR6  0   0.289   0.0333  -3.4575  -0.0409
 Y8I  H4   H   HCR6  0   0.288   2.2024  -2.3318   0.0980

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
 Y8I  O07  C06  single    1.337  0.020  1.337
 Y8I  C08  C06  aromatic  1.395  0.020  1.395
 Y8I  C08  C09  aromatic  1.381  0.020  1.381
 Y8I  C06  C04  aromatic  1.397  0.020  1.397
 Y8I  C09  C02  aromatic  1.388  0.020  1.388
 Y8I  C04  BR5  single    1.887  0.020  1.887
 Y8I  C04  C03  aromatic  1.389  0.020  1.389
 Y8I  C02  C03  aromatic  1.384  0.020  1.384
 Y8I  C02  BR1  single    1.886  0.020  1.886
 Y8I  C03  H1   single    0.930  0.020  1.080
 Y8I  O07  H2   single    0.850  0.020  0.980
 Y8I  C08  H3   single    0.930  0.020  1.080
 Y8I  C09  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
 Y8I  C09  C02  C03  120.62  3.000
 Y8I  C03  C02  BR1  119.49  3.000
 Y8I  C09  C02  BR1  119.88  3.000
 Y8I  H1   C03  C04  119.96  3.000
 Y8I  H1   C03  C02  120.89  3.000
 Y8I  C04  C03  C02  119.16  3.000
 Y8I  C06  C04  BR5  119.80  3.000
 Y8I  BR5  C04  C03  118.72  3.000
 Y8I  C06  C04  C03  121.48  3.000
 Y8I  C08  C06  O07  117.19  3.000
 Y8I  C08  C06  C04  117.82  3.000
 Y8I  O07  C06  C04  125.00  3.000
 Y8I  H2   O07  C06  112.60  3.000
 Y8I  H3   C08  C09  119.77  3.000
 Y8I  H3   C08  C06  118.81  3.000
 Y8I  C09  C08  C06  121.42  3.000
 Y8I  H4   C09  C08  119.28  3.000
 Y8I  H4   C09  C02  121.21  3.000
 Y8I  C08  C09  C02  119.50  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
 Y8I  CONST_01  C06  C08  C09  C02    0.00  0.0  0
 Y8I  CONST_02  C06  C04  C03  C02    0.00  0.0  0
 Y8I  CONST_03  C08  C06  C04  C03    0.00  0.0  0
 Y8I  CONST_04  C08  C09  C02  C03    0.00  0.0  0
 Y8I  CONST_05  C09  C08  C06  C04    0.00  0.0  0
 Y8I  CONST_06  C09  C02  C03  C04    0.00  0.0  0
 Y8I  CONST_07  C08  C09  C02  BR1  180.00  0.0  0
 Y8I  CONST_08  C04  C03  C02  BR1  180.00  0.0  0
 Y8I  CONST_09  BR5  C04  C03  C02  180.00  0.0  0
 Y8I  CONST_10  O07  C06  C04  C03  180.00  0.0  0
 Y8I  CONST_11  C08  C06  C04  BR5  180.00  0.0  0
 Y8I  CONST_12  C09  C08  C06  O07  180.00  0.0  0
 Y8I  CONST_13  H3   C08  C09  C02  180.00  0.0  0
 Y8I  CONST_14  H4   C09  C02  C03  180.00  0.0  0
 Y8I  CONST_15  H1   C03  C04  C06  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
 Y8I  plan-1  BR1  0.020
 Y8I  plan-1  C02  0.020
 Y8I  plan-1  C03  0.020
 Y8I  plan-1  C04  0.020
 Y8I  plan-1  BR5  0.020
 Y8I  plan-1  C06  0.020
 Y8I  plan-1  O07  0.020
 Y8I  plan-1  C08  0.020
 Y8I  plan-1  C09  0.020
 Y8I  plan-1  H1   0.020
 Y8I  plan-1  H3   0.020
 Y8I  plan-1  H4   0.020

