# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 08:56:40 2022
#   Inital geometry file: a 37 line input string
#   Ligand name: 1-bromanyl-4-fluoranyl-benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(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
 Y87  Y87  1-bromanyl-4-fluoranyl-benzene  ligand  12  8  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Y87
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
 Y87  C02   C   CR6   0   0.532  22.2153  -27.1955  -5.3973
 Y87  C03   C   CR16  0  -0.402  22.9893  -26.1358  -5.8292
 Y87  C04   C   CR16  0  -0.208  23.1922  -25.0615  -4.9743
 Y87  C05   C   CR6   0  -0.122  22.6163  -25.0739  -3.7118
 Y87  C07   C   CR16  0  -0.208  21.8344  -26.1407  -3.2924
 Y87  C08   C   CR16  0  -0.402  21.6309  -27.2150  -4.1457
 Y87  F01   F   F     0  -0.309  22.0258  -28.2414  -6.2125
 Y87  BR06  BR  BR    0  -0.041  22.8990  -23.6166  -2.5455
 Y87  H1    H   HCR6  0   0.291  23.4341  -26.1407  -6.8157
 Y87  H2    H   HCR6  0   0.289  23.7990  -24.2284  -5.3027
 Y87  H3    H   HCR6  0   0.289  21.3809  -26.1500  -2.3107
 Y87  H4    H   HCR6  0   0.291  21.0247  -28.0556  -3.8354

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
 Y87  F01  C02   single    1.340  0.020  1.340
 Y87  C03  C02   aromatic  1.382  0.020  1.382
 Y87  C03  C04   aromatic  1.388  0.020  1.388
 Y87  C02  C08   aromatic  1.381  0.020  1.381
 Y87  C04  C05   aromatic  1.388  0.020  1.388
 Y87  C08  C07   aromatic  1.387  0.020  1.387
 Y87  C05  C07   aromatic  1.388  0.020  1.388
 Y87  C05  BR06  single    1.888  0.020  1.888
 Y87  C03  H1    single    0.930  0.020  1.080
 Y87  C04  H2    single    0.930  0.020  1.080
 Y87  C07  H3    single    0.930  0.020  1.080
 Y87  C08  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
 Y87  F01   C02  C08  118.72  3.000
 Y87  C08   C02  C03  122.08  3.000
 Y87  F01   C02  C03  119.20  3.000
 Y87  H1    C03  C04  120.33  3.000
 Y87  H1    C03  C02  120.79  3.000
 Y87  C04   C03  C02  118.89  3.000
 Y87  H2    C04  C05  121.05  3.000
 Y87  H2    C04  C03  119.42  3.000
 Y87  C05   C04  C03  119.53  3.000
 Y87  BR06  C05  C07  119.42  3.000
 Y87  BR06  C05  C04  119.54  3.000
 Y87  C07   C05  C04  121.04  3.000
 Y87  H3    C07  C08  119.36  3.000
 Y87  H3    C07  C05  121.15  3.000
 Y87  C08   C07  C05  119.49  3.000
 Y87  H4    C08  C07  120.50  3.000
 Y87  H4    C08  C02  120.52  3.000
 Y87  C07   C08  C02  118.98  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
 Y87  CONST_01  C05   C04  C03  C02    0.00  0.0  0
 Y87  CONST_02  C05   C07  C08  C02    0.00  0.0  0
 Y87  CONST_03  C07   C08  C02  C03    0.00  0.0  0
 Y87  CONST_04  C07   C05  C04  C03    0.00  0.0  0
 Y87  CONST_05  C08   C02  C03  C04    0.00  0.0  0
 Y87  CONST_06  C08   C07  C05  C04    0.00  0.0  0
 Y87  CONST_07  BR06  C05  C04  C03  180.00  0.0  0
 Y87  CONST_08  F01   C02  C03  C04  180.00  0.0  0
 Y87  CONST_09  F01   C02  C08  C07  180.00  0.0  0
 Y87  CONST_10  BR06  C05  C07  C08  180.00  0.0  0
 Y87  CONST_11  H2    C04  C03  C02  180.00  0.0  0
 Y87  CONST_12  H3    C07  C08  C02  180.00  0.0  0
 Y87  CONST_13  H4    C08  C02  C03  180.00  0.0  0
 Y87  CONST_14  H1    C03  C04  C05  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
 Y87  plan-1  C02   0.020
 Y87  plan-1  C03   0.020
 Y87  plan-1  C04   0.020
 Y87  plan-1  C05   0.020
 Y87  plan-1  C07   0.020
 Y87  plan-1  C08   0.020
 Y87  plan-1  F01   0.020
 Y87  plan-1  BR06  0.020
 Y87  plan-1  H1    0.020
 Y87  plan-1  H2    0.020
 Y87  plan-1  H3    0.020
 Y87  plan-1  H4    0.020

