# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:53:05 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-bromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1Br
#
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
 2BR  2BR  '2-bromophenol            '  ligand  13  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BR
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
 2BR  C13  C   CR16  0  -0.277   2.2850  -1.5079   0.0240
 2BR  C14  C   CR16  0  -0.230   0.9045  -1.4300  -0.0510
 2BR  C15  C   CR6   0  -0.229   0.2832  -0.1908  -0.1390
 2BR  C16  C   CR6   0   0.398   1.0250   0.9925  -0.1525
 2BR  C17  C   CR16  0  -0.334   2.4156   0.8942  -0.0776
 2BR  C18  C   CR16  0  -0.239   3.0360  -0.3386   0.0090
 2BR  O3   O   OH1   0  -0.614   0.5020   2.2242  -0.2324
 2BR  BR1  BR  BR    0  -0.038  -1.6042  -0.1129  -0.2414
 2BR  H13  H   HCR6  0   0.265   2.7657  -2.4739   0.0938
 2BR  H14  H   HCR6  0   0.282   0.3096  -2.3337  -0.0412
 2BR  H17  H   HCR6  0   0.276   3.0020   1.8043  -0.0880
 2BR  H18  H   HCR6  0   0.266   4.1153  -0.3850   0.0647
 2BR  HO3  H   HOH1  0   0.474  -0.4624   2.2120  -0.2666

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
 2BR  C13  C14  aromatic  1.385  0.020  1.385
 2BR  C13  C18  aromatic  1.390  0.020  1.390
 2BR  C13  H13  single    0.930  0.020  1.080
 2BR  C14  C15  aromatic  1.389  0.020  1.389
 2BR  C14  H14  single    0.930  0.020  1.080
 2BR  C15  C16  aromatic  1.397  0.020  1.397
 2BR  C15  BR1  single    1.892  0.020  1.892
 2BR  C16  C17  aromatic  1.396  0.020  1.396
 2BR  C16  O3   single    1.341  0.020  1.341
 2BR  C17  C18  aromatic  1.383  0.020  1.383
 2BR  C17  H17  single    0.930  0.020  1.080
 2BR  C18  H18  single    0.930  0.020  1.080
 2BR  O3   HO3  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
 2BR  H13  C13  C18  120.81  3.000
 2BR  H13  C13  C14  119.80  3.000
 2BR  C18  C13  C14  119.39  3.000
 2BR  H14  C14  C15  119.99  3.000
 2BR  H14  C14  C13  120.04  3.000
 2BR  C15  C14  C13  119.97  3.000
 2BR  BR1  C15  C16  119.64  3.000
 2BR  BR1  C15  C14  119.11  3.000
 2BR  C16  C15  C14  121.26  3.000
 2BR  O3   C16  C17  117.16  3.000
 2BR  O3   C16  C15  124.88  3.000
 2BR  C17  C16  C15  117.96  3.000
 2BR  H17  C17  C18  120.47  3.000
 2BR  H17  C17  C16  118.66  3.000
 2BR  C18  C17  C16  120.87  3.000
 2BR  H18  C18  C17  119.28  3.000
 2BR  H18  C18  C13  120.16  3.000
 2BR  C17  C18  C13  120.55  3.000
 2BR  HO3  O3   C16  112.36  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
 2BR  CONST_01  C16  C15  C14  C13    0.00  0.0  0
 2BR  CONST_02  C16  C17  C18  C13    0.00  0.0  0
 2BR  CONST_03  C17  C18  C13  C14    0.00  0.0  0
 2BR  CONST_04  C17  C16  C15  C14    0.00  0.0  0
 2BR  CONST_05  C18  C13  C14  C15    0.00  0.0  0
 2BR  CONST_06  C18  C17  C16  C15    0.00  0.0  0
 2BR  CONST_07  BR1  C15  C14  C13  180.00  0.0  0
 2BR  CONST_08  O3   C16  C15  C14  180.00  0.0  0
 2BR  CONST_09  BR1  C15  C16  C17  180.00  0.0  0
 2BR  CONST_10  O3   C16  C17  C18  180.00  0.0  0
 2BR  CONST_11  H17  C17  C18  C13  180.00  0.0  0
 2BR  CONST_12  H18  C18  C13  C14  180.00  0.0  0
 2BR  CONST_13  H13  C13  C14  C15  180.00  0.0  0
 2BR  CONST_14  H14  C14  C15  C16  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
 2BR  plan-1  C13  0.020
 2BR  plan-1  C14  0.020
 2BR  plan-1  C15  0.020
 2BR  plan-1  C16  0.020
 2BR  plan-1  C17  0.020
 2BR  plan-1  C18  0.020
 2BR  plan-1  O3   0.020
 2BR  plan-1  BR1  0.020
 2BR  plan-1  H13  0.020
 2BR  plan-1  H14  0.020
 2BR  plan-1  H17  0.020
 2BR  plan-1  H18  0.020

