# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 20:23:26 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-bromophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(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
 BML  BML  '4-bromophenol            '  ligand  13  8  .  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_BML
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
 BML  O1   O   OH1   0  -0.627   0.1879   0.1882   3.9673
 BML  C1   C   CR6   0   0.361   0.0938   0.1135   2.6278
 BML  C2   C   CR16  0  -0.376  -1.1259   0.1300   1.9561
 BML  C3   C   CR16  0  -0.215  -1.1652   0.0484   0.5720
 BML  C4   C   CR6   0  -0.134   0.0180  -0.0491  -0.1431
 BML  C5   C   CR16  0  -0.216   1.2401  -0.0661   0.5154
 BML  C6   C   CR16  0  -0.331   1.2766   0.0158   1.8974
 BML  BR4  BR  BR    0  -0.060  -0.0318  -0.1593  -2.0296
 BML  HO1  H   HOH1  0   0.477  -0.6870   0.2656   4.3643
 BML  H2   H   HCR6  0   0.283  -2.0553   0.2069   2.5084
 BML  H3   H   HCR6  0   0.282  -2.1233   0.0625   0.0696
 BML  H5   H   HCR6  0   0.280   2.1686  -0.1435  -0.0344
 BML  H6   H   HCR6  0   0.276   2.2291   0.0037   2.4119

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
 BML  O1  C1   single    1.345  0.020  1.345
 BML  O1  HO1  single    0.850  0.020  0.980
 BML  C1  C2   aromatic  1.392  0.020  1.392
 BML  C1  C6   aromatic  1.394  0.020  1.394
 BML  C2  C3   aromatic  1.387  0.020  1.387
 BML  C2  H2   single    0.930  0.020  1.080
 BML  C3  C4   aromatic  1.386  0.020  1.386
 BML  C3  H3   single    0.930  0.020  1.080
 BML  C4  C5   aromatic  1.388  0.020  1.388
 BML  C4  BR4  single    1.890  0.020  1.890
 BML  C5  C6   aromatic  1.385  0.020  1.385
 BML  C5  H5   single    0.930  0.020  1.080
 BML  C6  H6   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
 BML  HO1  O1  C1  110.56  3.000
 BML  C6   C1  C2  119.44  3.000
 BML  C6   C1  O1  117.81  3.000
 BML  C2   C1  O1  122.75  3.000
 BML  H2   C2  C3  119.23  3.000
 BML  H2   C2  C1  120.41  3.000
 BML  C3   C2  C1  120.36  3.000
 BML  H3   C3  C4  121.15  3.000
 BML  H3   C3  C2  119.20  3.000
 BML  C4   C3  C2  119.66  3.000
 BML  BR4  C4  C5  119.73  3.000
 BML  BR4  C4  C3  119.77  3.000
 BML  C5   C4  C3  120.50  3.000
 BML  H5   C5  C6  119.26  3.000
 BML  H5   C5  C4  121.02  3.000
 BML  C6   C5  C4  119.73  3.000
 BML  H6   C6  C5  119.79  3.000
 BML  H6   C6  C1  119.90  3.000
 BML  C5   C6  C1  120.31  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
 BML  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 BML  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 BML  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 BML  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 BML  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 BML  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 BML  CONST_07  C3   C2  C1  O1  180.00  0.0  0
 BML  CONST_08  C5   C6  C1  O1  180.00  0.0  0
 BML  CONST_09  BR4  C4  C3  C2  180.00  0.0  0
 BML  CONST_10  BR4  C4  C5  C6  180.00  0.0  0
 BML  CONST_11  H3   C3  C2  C1  180.00  0.0  0
 BML  CONST_12  H5   C5  C6  C1  180.00  0.0  0
 BML  CONST_13  H6   C6  C1  C2  180.00  0.0  0
 BML  CONST_14  H2   C2  C3  C4  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
 BML  plan-1  O1   0.020
 BML  plan-1  C1   0.020
 BML  plan-1  C2   0.020
 BML  plan-1  C3   0.020
 BML  plan-1  C4   0.020
 BML  plan-1  C5   0.020
 BML  plan-1  C6   0.020
 BML  plan-1  BR4  0.020
 BML  plan-1  H2   0.020
 BML  plan-1  H3   0.020
 BML  plan-1  H5   0.020
 BML  plan-1  H6   0.020

