# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:21:57 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3,4-difluorobenzenethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(S)cc1F
#
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
 2XG  2XG  '3,4-difluorobenzenethiol '  ligand  13  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2XG
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
 2XG  SAG  S  S2    0  -0.141  -3.0360   0.0227   0.0388
 2XG  CAH  C  CR6   0   0.400   1.4707   0.5531  -0.0571
 2XG  FAI  F  F     0  -0.299   2.7959   0.6984  -0.1061
 2XG  CAJ  C  CR6   0   0.418   0.9321  -0.7209   0.0283
 2XG  FAK  F  F     0  -0.299   1.7543  -1.7708   0.0565
 2XG  CAL  C  CR16  0  -0.362  -0.4317  -0.9103   0.0641
 2XG  CAM  C  CR6   0  -0.124  -1.2751   0.1981   0.0529
 2XG  CAN  C  CR16  0  -0.219  -0.7340   1.4751  -0.0212
 2XG  CAO  C  CR16  0  -0.379   0.6412   1.6518  -0.0862
 2XG  H1   H  HSH1  0   0.216  -3.1371  -0.9134   0.9885
 2XG  H2   H  HCR6  0   0.271  -0.8224  -1.9184   0.1056
 2XG  H3   H  HCR6  0   0.255  -1.3832   2.3397  -0.0160
 2XG  H4   H  HCR6  0   0.264   1.0691   2.6435  -0.1451

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
 2XG  FAI  CAH  single    1.334  0.020  1.334
 2XG  CAO  CAH  aromatic  1.377  0.020  1.377
 2XG  CAO  CAN  aromatic  1.388  0.020  1.388
 2XG  CAH  CAJ  aromatic  1.386  0.020  1.386
 2XG  CAN  CAM  aromatic  1.389  0.020  1.389
 2XG  CAJ  FAK  single    1.334  0.020  1.334
 2XG  CAJ  CAL  aromatic  1.377  0.020  1.377
 2XG  CAM  CAL  aromatic  1.393  0.020  1.393
 2XG  CAM  SAG  single    1.770  0.020  1.770
 2XG  SAG  H1   single    1.200  0.020  1.300
 2XG  CAL  H2   single    0.930  0.020  1.080
 2XG  CAN  H3   single    0.930  0.020  1.080
 2XG  CAO  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
 2XG  H1   SAG  CAM   97.99  3.000
 2XG  CAO  CAH  CAJ  120.04  3.000
 2XG  CAJ  CAH  FAI  119.24  3.000
 2XG  CAO  CAH  FAI  120.71  3.000
 2XG  CAL  CAJ  FAK  120.10  3.000
 2XG  CAL  CAJ  CAH  120.86  3.000
 2XG  FAK  CAJ  CAH  119.03  3.000
 2XG  H2   CAL  CAM  121.54  3.000
 2XG  H2   CAL  CAJ  119.12  3.000
 2XG  CAM  CAL  CAJ  119.34  3.000
 2XG  CAN  CAM  CAL  119.75  3.000
 2XG  CAL  CAM  SAG  121.58  3.000
 2XG  CAN  CAM  SAG  118.58  3.000
 2XG  H3   CAN  CAO  119.56  3.000
 2XG  H3   CAN  CAM  120.07  3.000
 2XG  CAO  CAN  CAM  120.37  3.000
 2XG  H4   CAO  CAN  120.74  3.000
 2XG  H4   CAO  CAH  119.63  3.000
 2XG  CAN  CAO  CAH  119.62  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
 2XG  CONST_01  CAM  CAN  CAO  CAH    0.00  0.0  0
 2XG  CONST_02  CAM  CAL  CAJ  CAH    0.00  0.0  0
 2XG  CONST_03  CAN  CAO  CAH  CAJ    0.00  0.0  0
 2XG  CONST_04  CAN  CAM  CAL  CAJ    0.00  0.0  0
 2XG  CONST_05  CAO  CAH  CAJ  CAL    0.00  0.0  0
 2XG  CONST_06  CAO  CAN  CAM  CAL    0.00  0.0  0
 2XG  CONST_07  CAO  CAN  CAM  SAG  180.00  0.0  0
 2XG  CONST_08  CAJ  CAL  CAM  SAG  180.00  0.0  0
 2XG  CONST_09  CAN  CAO  CAH  FAI  180.00  0.0  0
 2XG  CONST_10  CAL  CAJ  CAH  FAI  180.00  0.0  0
 2XG  CONST_11  CAO  CAH  CAJ  FAK  180.00  0.0  0
 2XG  CONST_12  CAM  CAL  CAJ  FAK  180.00  0.0  0
 2XG  CONST_13  H3   CAN  CAO  CAH  180.00  0.0  0
 2XG  CONST_14  H2   CAL  CAJ  CAH  180.00  0.0  0
 2XG  CONST_15  H4   CAO  CAH  CAJ  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
 2XG  plan-1  SAG  0.020
 2XG  plan-1  CAH  0.020
 2XG  plan-1  FAI  0.020
 2XG  plan-1  CAJ  0.020
 2XG  plan-1  FAK  0.020
 2XG  plan-1  CAL  0.020
 2XG  plan-1  CAM  0.020
 2XG  plan-1  CAN  0.020
 2XG  plan-1  CAO  0.020
 2XG  plan-1  H2   0.020
 2XG  plan-1  H3   0.020
 2XG  plan-1  H4   0.020

