# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 02:14:08 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-bromanyl-1-phenyl-ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCC(=O)c1ccccc1
#
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
 FL0  FL0  2-bromanyl-1-phenyl-ethanone  ligand  17  10  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FL0
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
 FL0  C1   C   CH2   0  -0.672  18.3772  12.4946  -24.4909
 FL0  C2   C   C     0   0.390  18.6485  13.2878  -23.2288
 FL0  C3   C   CR6   0  -0.008  19.4137  14.5528  -23.3967
 FL0  C4   C   CR16  0  -0.286  19.8351  15.0120  -24.6453
 FL0  C5   C   CR16  0  -0.236  20.5444  16.1987  -24.7527
 FL0  C6   C   CR16  0  -0.244  20.8419  16.9361  -23.6152
 FL0  C7   C   CR16  0  -0.240  20.4272  16.4854  -22.3671
 FL0  C8   C   CR16  0  -0.256  19.7176  15.3022  -22.2578
 FL0  O9   O   O     0  -0.367  18.2702  12.9160  -22.1446
 FL0  BR1  BR  BR    0  -0.078  17.3740  10.8775  -24.1416
 FL0  H1   H   HCH2  0   0.327  17.8090  13.0943  -25.2038
 FL0  H2   H   HCH2  0   0.328  19.3167  12.2116  -24.9693
 FL0  H3   H   HCR6  0   0.268  19.6187  14.4581  -25.5491
 FL0  H4   H   HCR6  0   0.270  20.8622  16.5466  -25.7262
 FL0  H5   H   HCR6  0   0.270  21.3965  17.8615  -23.7002
 FL0  H6   H   HCR6  0   0.267  20.6575  17.0583  -21.4787
 FL0  H7   H   HCR6  0   0.268  19.3996  14.9558  -21.2837

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
 FL0  C5  C4   aromatic  1.387  0.020  1.387
 FL0  C5  C6   aromatic  1.388  0.020  1.388
 FL0  C4  C3   aromatic  1.396  0.020  1.396
 FL0  C1  C2   single    1.515  0.020  1.515
 FL0  C6  C7   aromatic  1.390  0.020  1.390
 FL0  C3  C2   single    1.488  0.020  1.488
 FL0  C3  C8   aromatic  1.397  0.020  1.397
 FL0  C2  O9   double    1.207  0.020  1.207
 FL0  C7  C8   aromatic  1.384  0.020  1.384
 FL0  C1  BR1  single    1.935  0.020  1.935
 FL0  C1  H1   single    0.970  0.020  1.090
 FL0  C1  H2   single    0.970  0.020  1.090
 FL0  C4  H3   single    0.930  0.020  1.080
 FL0  C5  H4   single    0.930  0.020  1.080
 FL0  C6  H5   single    0.930  0.020  1.080
 FL0  C7  H6   single    0.930  0.020  1.080
 FL0  C8  H7   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
 FL0  H2   C1  H1   107.72  3.000
 FL0  H2   C1  BR1  107.99  3.000
 FL0  H1   C1  BR1  107.90  3.000
 FL0  H2   C1  C2   110.28  3.000
 FL0  H1   C1  C2   110.46  3.000
 FL0  BR1  C1  C2   112.34  3.000
 FL0  O9   C2  C3   121.63  3.000
 FL0  O9   C2  C1   122.06  3.000
 FL0  C3   C2  C1   116.31  3.000
 FL0  C8   C3  C4   119.16  3.000
 FL0  C8   C3  C2   118.43  3.000
 FL0  C4   C3  C2   122.41  3.000
 FL0  H3   C4  C5   118.40  3.000
 FL0  H3   C4  C3   121.24  3.000
 FL0  C5   C4  C3   120.36  3.000
 FL0  H4   C5  C6   120.25  3.000
 FL0  H4   C5  C4   119.70  3.000
 FL0  C6   C5  C4   120.05  3.000
 FL0  H5   C6  C7   120.04  3.000
 FL0  H5   C6  C5   119.99  3.000
 FL0  C7   C6  C5   119.97  3.000
 FL0  H6   C7  C8   119.80  3.000
 FL0  H6   C7  C6   120.13  3.000
 FL0  C8   C7  C6   120.07  3.000
 FL0  H7   C8  C7   119.72  3.000
 FL0  H7   C8  C3   119.90  3.000
 FL0  C7   C8  C3   120.39  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
 FL0  CONST_01  C6   C5  C4  C3     0.00   0.0  0
 FL0  CONST_02  C6   C7  C8  C3     0.00   0.0  0
 FL0  CONST_03  C7   C6  C5  C4     0.00   0.0  0
 FL0  CONST_04  C7   C8  C3  C4     0.00   0.0  0
 FL0  CONST_05  C8   C3  C4  C5     0.00   0.0  0
 FL0  CONST_06  C8   C7  C6  C5     0.00   0.0  0
 FL0  CONST_07  C5   C4  C3  C2   180.00   0.0  0
 FL0  CONST_08  C7   C8  C3  C2   180.00   0.0  0
 FL0  CONST_09  H4   C5  C4  C3   180.00   0.0  0
 FL0  CONST_10  H6   C7  C8  C3   180.00   0.0  0
 FL0  CONST_11  H5   C6  C5  C4   180.00   0.0  0
 FL0  CONST_12  H7   C8  C3  C4   180.00   0.0  0
 FL0  CONST_13  H3   C4  C5  C6   180.00   0.0  0
 FL0  Var_01    C4   C3  C2  C1     1.57  30.0  2
 FL0  Var_02    BR1  C1  C2  C3  -179.88  30.0  3

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
 FL0  plan-1  C2  0.020
 FL0  plan-1  C3  0.020
 FL0  plan-1  C4  0.020
 FL0  plan-1  C5  0.020
 FL0  plan-1  C6  0.020
 FL0  plan-1  C7  0.020
 FL0  plan-1  C8  0.020
 FL0  plan-1  H3  0.020
 FL0  plan-1  H4  0.020
 FL0  plan-1  H5  0.020
 FL0  plan-1  H6  0.020
 FL0  plan-1  H7  0.020
 FL0  plan-2  C1  0.020
 FL0  plan-2  C2  0.020
 FL0  plan-2  C3  0.020
 FL0  plan-2  O9  0.020

