# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:47:42 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (4-bromophenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(Br)cc1
#
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
 BRB  BRB  '(4-bromophenyl)methanol  '  ligand  16  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 PERFECT
;

data_comp_BRB
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
 BRB  C1   C   CR6   0   0.093   0.0077   0.3452   2.2559
 BRB  C2   C   CR16  0  -0.280  -1.1842   0.2748   1.5417
 BRB  C3   C   CR16  0  -0.217  -1.1883   0.1506   0.1600
 BRB  C4   C   CR6   0  -0.119   0.0244   0.0905  -0.5114
 BRB  C5   C   CR16  0  -0.216   1.2283   0.1540   0.1735
 BRB  C6   C   CR16  0  -0.286   1.2074   0.2794   1.5558
 BRB  C7   C   CH2   0  -0.227  -0.0038   0.4336   3.7543
 BRB  BR4  BR  BR    0  -0.049   0.0348  -0.0739  -2.3941
 BRB  O1   O   OH1   0  -0.667  -0.0926  -0.8803   4.2681
 BRB  H2   H   HCR6  0   0.264  -2.1305   0.3273   2.0666
 BRB  H3   H   HCR6  0   0.279  -2.1270   0.1038  -0.3756
 BRB  H5   H   HCR6  0   0.279   2.1737   0.1092  -0.3504
 BRB  H6   H   HCR6  0   0.264   2.1473   0.3334   2.0920
 BRB  H71  H   HCH2  0   0.212  -0.8525   1.0480   4.0769
 BRB  H72  H   HCH2  0   0.211   0.9074   0.9382   4.0967
 BRB  HO1  H   HOH1  0   0.457  -0.1419  -0.8174   5.2271

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
 BRB  C1  C2   aromatic  1.391  0.020  1.391
 BRB  C1  C6   aromatic  1.391  0.020  1.391
 BRB  C1  C7   single    1.501  0.020  1.501
 BRB  C2  C3   aromatic  1.387  0.020  1.387
 BRB  C2  H2   single    0.930  0.020  1.080
 BRB  C3  C4   aromatic  1.388  0.020  1.388
 BRB  C3  H3   single    0.930  0.020  1.080
 BRB  C4  C5   aromatic  1.387  0.020  1.387
 BRB  C4  BR4  single    1.890  0.020  1.890
 BRB  C5  C6   aromatic  1.388  0.020  1.388
 BRB  C5  H5   single    0.930  0.020  1.080
 BRB  C6  H6   single    0.930  0.020  1.080
 BRB  C7  O1   single    1.414  0.020  1.414
 BRB  C7  H71  single    0.970  0.020  1.090
 BRB  C7  H72  single    0.970  0.020  1.090
 BRB  O1  HO1  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
 BRB  C7   C1  C6   120.79  3.000
 BRB  C7   C1  C2   120.59  3.000
 BRB  C6   C1  C2   118.57  3.000
 BRB  H2   C2  C3   118.96  3.000
 BRB  H2   C2  C1   119.81  3.000
 BRB  C3   C2  C1   121.22  3.000
 BRB  H3   C3  C4   121.13  3.000
 BRB  H3   C3  C2   119.98  3.000
 BRB  C4   C3  C2   118.90  3.000
 BRB  BR4  C4  C5   119.43  3.000
 BRB  BR4  C4  C3   119.38  3.000
 BRB  C5   C4  C3   121.19  3.000
 BRB  H5   C5  C6   119.94  3.000
 BRB  H5   C5  C4   121.18  3.000
 BRB  C6   C5  C4   118.88  3.000
 BRB  H6   C6  C5   118.96  3.000
 BRB  H6   C6  C1   119.80  3.000
 BRB  C5   C6  C1   121.24  3.000
 BRB  H72  C7  H71  107.07  3.000
 BRB  H72  C7  O1   111.50  3.000
 BRB  H71  C7  O1   111.42  3.000
 BRB  H72  C7  C1   109.42  3.000
 BRB  H71  C7  C1   109.43  3.000
 BRB  O1   C7  C1   107.98  3.000
 BRB  HO1  O1  C7   107.74  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
 BRB  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 BRB  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 BRB  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 BRB  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 BRB  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 BRB  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 BRB  CONST_07  BR4  C4  C3  C2  180.00   0.0  0
 BRB  CONST_08  C7   C1  C2  C3  180.00   0.0  0
 BRB  CONST_09  C7   C1  C6  C5  180.00   0.0  0
 BRB  CONST_10  BR4  C4  C5  C6  180.00   0.0  0
 BRB  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 BRB  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 BRB  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 BRB  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 BRB  Var_01    O1   C7  C1  C2   85.00  30.0  2

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
 BRB  plan-1  C1   0.020
 BRB  plan-1  C2   0.020
 BRB  plan-1  C3   0.020
 BRB  plan-1  C4   0.020
 BRB  plan-1  C5   0.020
 BRB  plan-1  C6   0.020
 BRB  plan-1  C7   0.020
 BRB  plan-1  BR4  0.020
 BRB  plan-1  H2   0.020
 BRB  plan-1  H3   0.020
 BRB  plan-1  H5   0.020
 BRB  plan-1  H6   0.020

