# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:43:54 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2,6-bis(bromanyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cccc1Br
#
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
 94N  94N  '2,6-bis(bromanyl)phenol  '  ligand  13  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_94N
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
 94N  C    C   CR16  0  -0.275  -0.0308  -2.5866  -0.0723
 94N  O    O   OH1   0  -0.591  -0.2203   1.5383   0.2282
 94N  C1   C   CR16  0  -0.223  -1.2486  -1.9235  -0.0475
 94N  C2   C   CR6   0  -0.213  -1.2771  -0.5439   0.0542
 94N  C4   C   CR6   0  -0.228   1.1075  -0.4851   0.1064
 94N  C5   C   CR16  0  -0.229   1.1495  -1.8672   0.0044
 94N  BR1  BR  BR    0  -0.016  -2.9304   0.3547   0.0887
 94N  C3   C   CR6   0   0.456  -0.1037   0.2137   0.1333
 94N  BR   BR  BR    0  -0.018   2.7285   0.4777   0.2141
 94N  H1   H   HCR6  0   0.277  -0.0025  -3.6641  -0.1506
 94N  H2   H   HOH1  0   0.483   0.6370   1.9785   0.2921
 94N  H3   H   HCR6  0   0.288  -2.1709  -2.4851  -0.1079
 94N  H4   H   HCR6  0   0.290   2.1001  -2.3826  -0.0153

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
 94N  C   C1   aromatic  1.387  0.020  1.387
 94N  C   C5   aromatic  1.384  0.020  1.384
 94N  C1  C2   aromatic  1.384  0.020  1.384
 94N  C5  C4   aromatic  1.386  0.020  1.386
 94N  C2  BR1  single    1.882  0.020  1.882
 94N  C2  C3   aromatic  1.399  0.020  1.399
 94N  C4  C3   aromatic  1.399  0.020  1.399
 94N  C4  BR   single    1.888  0.020  1.888
 94N  C3  O    single    1.333  0.020  1.333
 94N  C   H1   single    0.930  0.020  1.080
 94N  O   H2   single    0.850  0.020  0.980
 94N  C1  H3   single    0.930  0.020  1.080
 94N  C5  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
 94N  H1   C   C5   119.99  3.000
 94N  H1   C   C1   120.07  3.000
 94N  C5   C   C1   119.95  3.000
 94N  H2   O   C3   112.33  3.000
 94N  H3   C1  C2   120.28  3.000
 94N  H3   C1  C    119.98  3.000
 94N  C2   C1  C    119.75  3.000
 94N  C3   C2  BR1  118.50  3.000
 94N  C3   C2  C1   121.79  3.000
 94N  BR1  C2  C1   119.71  3.000
 94N  BR   C4  C3   119.18  3.000
 94N  BR   C4  C5   119.11  3.000
 94N  C3   C4  C5   121.71  3.000
 94N  H4   C5  C4   120.20  3.000
 94N  H4   C5  C    120.04  3.000
 94N  C4   C5  C    119.76  3.000
 94N  C4   C3  C2   117.05  3.000
 94N  C4   C3  O    125.00  3.000
 94N  C2   C3  O    117.95  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
 94N  CONST_01  C3   C2  C1  C     0.00  0.0  0
 94N  CONST_02  C3   C4  C5  C     0.00  0.0  0
 94N  CONST_03  C4   C5  C   C1    0.00  0.0  0
 94N  CONST_04  C4   C3  C2  C1    0.00  0.0  0
 94N  CONST_05  C5   C   C1  C2    0.00  0.0  0
 94N  CONST_06  C5   C4  C3  C2    0.00  0.0  0
 94N  CONST_07  BR1  C2  C1  C   180.00  0.0  0
 94N  CONST_08  BR   C4  C5  C   180.00  0.0  0
 94N  CONST_09  C1   C2  C3  O   180.00  0.0  0
 94N  CONST_10  C5   C4  C3  O   180.00  0.0  0
 94N  CONST_11  BR   C4  C3  C2  180.00  0.0  0
 94N  CONST_12  BR1  C2  C3  C4  180.00  0.0  0
 94N  CONST_13  H4   C5  C   C1  180.00  0.0  0
 94N  CONST_14  H1   C   C1  C2  180.00  0.0  0
 94N  CONST_15  H3   C1  C   C5  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
 94N  plan-1  C    0.020
 94N  plan-1  O    0.020
 94N  plan-1  C1   0.020
 94N  plan-1  C2   0.020
 94N  plan-1  C4   0.020
 94N  plan-1  C5   0.020
 94N  plan-1  BR1  0.020
 94N  plan-1  C3   0.020
 94N  plan-1  BR   0.020
 94N  plan-1  H1   0.020
 94N  plan-1  H3   0.020
 94N  plan-1  H4   0.020

