# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:14:28 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 4-bromobenzenethiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Sc1ccc(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
 2XE  2XE  '4-bromobenzenethiol      '  ligand  13  8  .  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_2XE
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
 2XE  SAH  S   S2    0  -0.155   3.9390  -0.3821   0.2724
 2XE  CAI  C   CR6   0  -0.123  -0.5689  -0.0128  -0.0858
 2XE  BR   BR  BR    0  -0.047  -2.4464   0.1104  -0.2365
 2XE  CAK  C   CR16  0  -0.213   0.1845   1.1415   0.0634
 2XE  CAL  C   CR16  0  -0.245   1.5637   1.0483   0.1745
 2XE  CAM  C   CR6   0  -0.118   2.1924  -0.1933   0.1369
 2XE  CAN  C   CR16  0  -0.251   1.4213  -1.3440  -0.0134
 2XE  CAO  C   CR16  0  -0.216   0.0428  -1.2575  -0.1253
 2XE  H1   H   HSH1  0   0.247   4.2487   0.9122   0.3979
 2XE  H2   H   HCR6  0   0.285  -0.2832   2.1165   0.0959
 2XE  H3   H   HCR6  0   0.275   2.1429   1.9551   0.2928
 2XE  H4   H   HCR6  0   0.278   1.8887  -2.3204  -0.0454
 2XE  H5   H   HCR6  0   0.285  -0.5372  -2.1629  -0.2433

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
 2XE  SAH  CAM  single    1.762  0.020  1.762
 2XE  CAL  CAM  aromatic  1.392  0.020  1.392
 2XE  CAL  CAK  aromatic  1.387  0.020  1.387
 2XE  CAM  CAN  aromatic  1.393  0.020  1.393
 2XE  CAK  CAI  aromatic  1.386  0.020  1.386
 2XE  CAN  CAO  aromatic  1.386  0.020  1.386
 2XE  CAI  CAO  aromatic  1.387  0.020  1.387
 2XE  CAI  BR   single    1.888  0.020  1.888
 2XE  SAH  H1   single    1.200  0.020  1.300
 2XE  CAK  H2   single    0.930  0.020  1.080
 2XE  CAL  H3   single    0.930  0.020  1.080
 2XE  CAN  H4   single    0.930  0.020  1.080
 2XE  CAO  H5   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
 2XE  H1   SAH  CAM   97.65  3.000
 2XE  CAO  CAI  CAK  120.69  3.000
 2XE  CAO  CAI  BR   119.66  3.000
 2XE  CAK  CAI  BR   119.66  3.000
 2XE  H2   CAK  CAL  119.22  3.000
 2XE  H2   CAK  CAI  121.24  3.000
 2XE  CAL  CAK  CAI  119.54  3.000
 2XE  H3   CAL  CAM  120.56  3.000
 2XE  H3   CAL  CAK  118.98  3.000
 2XE  CAM  CAL  CAK  120.46  3.000
 2XE  CAN  CAM  CAL  119.31  3.000
 2XE  CAN  CAM  SAH  117.93  3.000
 2XE  CAL  CAM  SAH  122.76  3.000
 2XE  H4   CAN  CAO  118.90  3.000
 2XE  H4   CAN  CAM  120.60  3.000
 2XE  CAO  CAN  CAM  120.51  3.000
 2XE  H5   CAO  CAN  119.34  3.000
 2XE  H5   CAO  CAI  121.17  3.000
 2XE  CAN  CAO  CAI  119.49  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
 2XE  CONST_01  CAM  CAL  CAK  CAI    0.00  0.0  0
 2XE  CONST_02  CAM  CAN  CAO  CAI    0.00  0.0  0
 2XE  CONST_03  CAN  CAM  CAL  CAK    0.00  0.0  0
 2XE  CONST_04  CAN  CAO  CAI  CAK    0.00  0.0  0
 2XE  CONST_05  CAO  CAN  CAM  CAL    0.00  0.0  0
 2XE  CONST_06  CAO  CAI  CAK  CAL    0.00  0.0  0
 2XE  CONST_07  CAK  CAL  CAM  SAH  180.00  0.0  0
 2XE  CONST_08  CAO  CAN  CAM  SAH  180.00  0.0  0
 2XE  CONST_09  CAL  CAK  CAI  BR   180.00  0.0  0
 2XE  CONST_10  CAN  CAO  CAI  BR   180.00  0.0  0
 2XE  CONST_11  H3   CAL  CAK  CAI  180.00  0.0  0
 2XE  CONST_12  H4   CAN  CAO  CAI  180.00  0.0  0
 2XE  CONST_13  H5   CAO  CAI  CAK  180.00  0.0  0
 2XE  CONST_14  H2   CAK  CAL  CAM  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
 2XE  plan-1  SAH  0.020
 2XE  plan-1  CAI  0.020
 2XE  plan-1  BR   0.020
 2XE  plan-1  CAK  0.020
 2XE  plan-1  CAL  0.020
 2XE  plan-1  CAM  0.020
 2XE  plan-1  CAN  0.020
 2XE  plan-1  CAO  0.020
 2XE  plan-1  H2   0.020
 2XE  plan-1  H3   0.020
 2XE  plan-1  H4   0.020
 2XE  plan-1  H5   0.020

