# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:56:52 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: benzeneselenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [SeH]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
 GXE  GXE  'benzeneselenol           '  ligand  13  7  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GXE
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
 GXE  SE  SE  SE    0  -0.102   1.5907   0.3417   0.3797
 GXE  C   C   CR6   0  -0.119  -0.2963   0.1571   0.1997
 GXE  C1  C   CR16  0  -0.269  -0.9271  -1.0840   0.2350
 GXE  C2  C   CR16  0  -0.238  -2.3061  -1.1626   0.0929
 GXE  C3  C   CR16  0  -0.270  -3.0635  -0.0135  -0.0895
 GXE  C4  C   CR16  0  -0.238  -2.4308   1.2218  -0.1277
 GXE  C5  C   CR16  0  -0.281  -1.0534   1.3125   0.0181
 GXE  H1  H   H     0   0.203   1.8424  -1.0542   0.6941
 GXE  H2  H   HCR6  0   0.263  -0.3537  -1.9920   0.3738
 GXE  H3  H   HCR6  0   0.262  -2.7871  -2.1318   0.1242
 GXE  H4  H   HCR6  0   0.260  -4.1378  -0.0802  -0.1986
 GXE  H5  H   HCR6  0   0.262  -3.0097   2.1253  -0.2691
 GXE  H6  H   HCR6  0   0.266  -0.5821   2.2880  -0.0085

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
 GXE  C1  C2  aromatic  1.388  0.020  1.388
 GXE  C1  C   aromatic  1.393  0.020  1.393
 GXE  C2  C3  aromatic  1.388  0.020  1.388
 GXE  SE  C   single    1.905  0.020  1.905
 GXE  C   C5  aromatic  1.393  0.020  1.393
 GXE  C3  C4  aromatic  1.388  0.020  1.388
 GXE  C5  C4  aromatic  1.388  0.020  1.388
 GXE  SE  H1  single    1.444  0.020  1.000
 GXE  C1  H2  single    0.929  0.020  1.085
 GXE  C2  H3  single    0.929  0.020  1.085
 GXE  C3  H4  single    0.929  0.020  1.085
 GXE  C4  H5  single    0.929  0.020  1.085
 GXE  C5  H6  single    0.929  0.020  1.085

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
 GXE  H1  SE  C    95.68  3.000
 GXE  C5  C   C1  119.75  3.000
 GXE  C5  C   SE  118.06  3.000
 GXE  C1  C   SE  122.19  3.000
 GXE  H2  C1  C2  119.45  3.000
 GXE  H2  C1  C   120.71  3.000
 GXE  C2  C1  C   119.84  3.000
 GXE  H3  C2  C3  120.16  3.000
 GXE  H3  C2  C1  119.27  3.000
 GXE  C3  C2  C1  120.56  3.000
 GXE  H4  C3  C4  120.31  3.000
 GXE  H4  C3  C2  120.26  3.000
 GXE  C4  C3  C2  119.43  3.000
 GXE  H5  C4  C5  119.34  3.000
 GXE  H5  C4  C3  120.16  3.000
 GXE  C5  C4  C3  120.50  3.000
 GXE  H6  C5  C4  119.19  3.000
 GXE  H6  C5  C   120.89  3.000
 GXE  C4  C5  C   119.92  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
 GXE  CONST_01  C3  C2  C1  C     0.00  0.0  0
 GXE  CONST_02  C3  C4  C5  C     0.00  0.0  0
 GXE  CONST_03  C4  C3  C2  C1    0.00  0.0  0
 GXE  CONST_04  C4  C5  C   C1    0.00  0.0  0
 GXE  CONST_05  C5  C   C1  C2    0.00  0.0  0
 GXE  CONST_06  C5  C4  C3  C2    0.00  0.0  0
 GXE  CONST_07  C2  C1  C   SE  180.00  0.0  0
 GXE  CONST_08  C4  C5  C   SE  180.00  0.0  0
 GXE  CONST_09  H3  C2  C1  C   180.00  0.0  0
 GXE  CONST_10  H5  C4  C5  C   180.00  0.0  0
 GXE  CONST_11  H4  C3  C2  C1  180.00  0.0  0
 GXE  CONST_12  H6  C5  C   C1  180.00  0.0  0
 GXE  CONST_13  H2  C1  C2  C3  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
 GXE  plan-1  SE  0.020
 GXE  plan-1  C   0.020
 GXE  plan-1  C1  0.020
 GXE  plan-1  C2  0.020
 GXE  plan-1  C3  0.020
 GXE  plan-1  C4  0.020
 GXE  plan-1  C5  0.020
 GXE  plan-1  H2  0.020
 GXE  plan-1  H3  0.020
 GXE  plan-1  H4  0.020
 GXE  plan-1  H5  0.020
 GXE  plan-1  H6  0.020

