# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:37:46 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-ethynyl-2,4-difluorobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(C#C)c(F)c1
#
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
 8FS  8FS  1-ethynyl-2,4-difluorobenzene  ligand  14  10  .  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_8FS
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
 8FS  FAE  F  F     0  -0.284   1.1431   1.8868   0.0200
 8FS  CAF  C  CR6   0   0.561   0.3449   0.8210   0.0131
 8FS  CAB  C  CR16  0  -0.546  -1.0199   1.0150   0.0152
 8FS  CAC  C  CR6   0   0.564  -1.8251  -0.1080   0.0085
 8FS  FAA  F  F     0  -0.294  -3.1476   0.0565   0.0110
 8FS  CAD  C  CR16  0  -0.402  -1.3056  -1.3900   0.0001
 8FS  CAH  C  CR16  0  -0.222   0.0682  -1.5465  -0.0001
 8FS  CAG  C  CR6   0  -0.266   0.9257  -0.4440   0.0064
 8FS  CAJ  C  CSP   0   0.363   2.3390  -0.5931   0.0112
 8FS  CAI  C  CSP1  0  -0.511   3.5327  -0.7302   0.0192
 8FS  H1   H  HCR6  0   0.283  -1.4402   2.0111   0.0314
 8FS  H2   H  HCR6  0   0.261  -1.9651  -2.2463  -0.0035
 8FS  H3   H  HCR6  0   0.254   0.4957  -2.5393  -0.0044
 8FS  H4   H  H     0   0.238   4.5899  -0.8481   0.0265

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
 8FS  CAI  CAJ  triple    1.202  0.020  1.202
 8FS  CAH  CAD  aromatic  1.383  0.020  1.383
 8FS  CAH  CAG  aromatic  1.397  0.020  1.397
 8FS  CAJ  CAG  single    1.421  0.020  1.421
 8FS  CAD  CAC  aromatic  1.383  0.020  1.383
 8FS  CAG  CAF  aromatic  1.392  0.020  1.392
 8FS  CAC  FAA  single    1.333  0.020  1.333
 8FS  CAC  CAB  aromatic  1.382  0.020  1.382
 8FS  CAF  CAB  aromatic  1.379  0.020  1.379
 8FS  CAF  FAE  single    1.332  0.020  1.332
 8FS  CAB  H1   single    0.929  0.020  1.085
 8FS  CAD  H2   single    0.929  0.020  1.085
 8FS  CAH  H3   single    0.929  0.020  1.085
 8FS  CAI  H4   single    0.913  0.020  1.066

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
 8FS  CAG  CAF  CAB  122.75  3.000
 8FS  CAB  CAF  FAE  118.74  3.000
 8FS  CAG  CAF  FAE  118.51  3.000
 8FS  H1   CAB  CAC  121.48  3.000
 8FS  H1   CAB  CAF  120.96  3.000
 8FS  CAC  CAB  CAF  117.55  3.000
 8FS  CAD  CAC  FAA  119.14  3.000
 8FS  FAA  CAC  CAB  118.55  3.000
 8FS  CAD  CAC  CAB  122.30  3.000
 8FS  H2   CAD  CAH  121.10  3.000
 8FS  H2   CAD  CAC  120.34  3.000
 8FS  CAH  CAD  CAC  118.55  3.000
 8FS  H3   CAH  CAG  118.83  3.000
 8FS  H3   CAH  CAD  119.79  3.000
 8FS  CAG  CAH  CAD  121.38  3.000
 8FS  CAJ  CAG  CAH  121.86  3.000
 8FS  CAJ  CAG  CAF  120.68  3.000
 8FS  CAH  CAG  CAF  117.46  3.000
 8FS  CAI  CAJ  CAG  180.00  3.000
 8FS  H4   CAI  CAJ  180.00  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
 8FS  CONST_01  CAD  CAH  CAG  CAF    0.00  0.0  0
 8FS  CONST_02  CAD  CAC  CAB  CAF    0.00  0.0  0
 8FS  CONST_03  CAH  CAD  CAC  CAB    0.00  0.0  0
 8FS  CONST_04  CAH  CAG  CAF  CAB    0.00  0.0  0
 8FS  CONST_05  CAG  CAH  CAD  CAC    0.00  0.0  0
 8FS  CONST_06  CAG  CAF  CAB  CAC    0.00  0.0  0
 8FS  CONST_07  CAH  CAG  CAF  FAE  180.00  0.0  0
 8FS  CONST_08  CAC  CAB  CAF  FAE  180.00  0.0  0
 8FS  CONST_09  FAA  CAC  CAB  CAF  180.00  0.0  0
 8FS  CONST_10  CAJ  CAG  CAF  CAB  180.00  0.0  0
 8FS  CONST_11  CAH  CAD  CAC  FAA  180.00  0.0  0
 8FS  CONST_12  CAJ  CAG  CAH  CAD  180.00  0.0  0
 8FS  CONST_13  H3   CAH  CAG  CAF  180.00  0.0  0
 8FS  CONST_14  H2   CAD  CAC  CAB  180.00  0.0  0
 8FS  CONST_15  H1   CAB  CAC  CAD  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
 8FS  plan-1  FAE  0.020
 8FS  plan-1  CAF  0.020
 8FS  plan-1  CAB  0.020
 8FS  plan-1  CAC  0.020
 8FS  plan-1  FAA  0.020
 8FS  plan-1  CAD  0.020
 8FS  plan-1  CAH  0.020
 8FS  plan-1  CAG  0.020
 8FS  plan-1  CAJ  0.020
 8FS  plan-1  CAI  0.020
 8FS  plan-1  H1   0.020
 8FS  plan-1  H2   0.020
 8FS  plan-1  H3   0.020

