# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 17:01:03 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C(S)=C/c1ccc(Cl)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
 2UB  2UB  '(2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid'  ligand  19  13  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2UB
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
 2UB  OAL  O   O      0  -0.564   1.3690   1.7836  -0.7394
 2UB  CAJ  C   C      0   0.406   2.3849   1.2701  -0.2521
 2UB  OAM  O   OC    -1  -0.589   3.4630   1.8247   0.0345
 2UB  CAI  C   C      0  -0.249   2.3728  -0.2376   0.0006
 2UB  SAK  S   S2     0  -0.177   4.0355  -0.8242   0.1315
 2UB  CAG  C   C1     0  -0.278   1.3153  -1.0565   0.0825
 2UB  CAE  C   C      0   0.127  -0.1147  -0.7191   0.0785
 2UB  CAD  C   C1     0  -0.315  -0.9974  -1.5589  -0.6029
 2UB  CAC  C   C1     0  -0.203  -2.3662  -1.3333  -0.6001
 2UB  CAB  C   C      0  -0.057  -2.8658  -0.2594   0.1166
 2UB  CL   CL  CL     0  -0.137  -4.5761   0.0329   0.1434
 2UB  CAA  C   C1     0  -0.209  -2.0187   0.5771   0.8298
 2UB  CAF  C   C1     0  -0.277  -0.6545   0.3428   0.8072
 2UB  H2   H   H      0   0.256   1.5067  -2.1224   0.1736
 2UB  H4   H   H      0   0.259  -0.6100  -2.4080  -1.1531
 2UB  H5   H   H      0   0.275  -3.0289  -1.9919  -1.1451
 2UB  H6   H   H      0   0.275  -2.4192   1.4009   1.4054
 2UB  H7   H   H      0   0.254  -0.0072   0.9839   1.3875
 2UB  H8   H   HSH1   0   0.205   3.7580  -2.1341   0.2099

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
 2UB  CL   CAB  single    1.735  0.020  1.735
 2UB  CAA  CAB  aromatic  1.388  0.020  1.388
 2UB  CAA  CAF  aromatic  1.384  0.020  1.384
 2UB  CAB  CAC  aromatic  1.384  0.020  1.384
 2UB  CAF  CAE  aromatic  1.396  0.020  1.396
 2UB  CAC  CAD  aromatic  1.387  0.020  1.387
 2UB  CAE  CAD  aromatic  1.396  0.020  1.396
 2UB  CAE  CAG  single    1.469  0.020  1.469
 2UB  CAG  CAI  double    1.340  0.020  1.340
 2UB  OAL  CAJ  deloc     1.238  0.020  1.238
 2UB  CAI  CAJ  single    1.529  0.020  1.529
 2UB  CAI  SAK  single    1.768  0.020  1.768
 2UB  CAJ  OAM  deloc     1.246  0.020  1.246
 2UB  CAG  H2   single    0.930  0.020  1.080
 2UB  CAD  H4   single    0.930  0.020  1.080
 2UB  CAC  H5   single    0.930  0.020  1.080
 2UB  CAA  H6   single    0.930  0.020  1.080
 2UB  CAF  H7   single    0.930  0.020  1.080
 2UB  SAK  H8   single    1.200  0.020  1.300

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
 2UB  CAI  CAJ  OAM  114.07  3.000
 2UB  OAM  CAJ  OAL  128.02  3.000
 2UB  CAI  CAJ  OAL  117.88  3.000
 2UB  CAG  CAI  SAK  122.34  3.000
 2UB  SAK  CAI  CAJ  109.39  3.000
 2UB  CAG  CAI  CAJ  128.25  3.000
 2UB  H8   SAK  CAI   97.69  3.000
 2UB  H2   CAG  CAE  113.38  3.000
 2UB  H2   CAG  CAI  117.74  3.000
 2UB  CAE  CAG  CAI  128.87  3.000
 2UB  CAF  CAE  CAD  117.89  3.000
 2UB  CAD  CAE  CAG  118.60  3.000
 2UB  CAF  CAE  CAG  123.32  3.000
 2UB  H4   CAD  CAC  118.77  3.000
 2UB  H4   CAD  CAE  119.56  3.000
 2UB  CAC  CAD  CAE  121.68  3.000
 2UB  H5   CAC  CAB  120.81  3.000
 2UB  H5   CAC  CAD  120.30  3.000
 2UB  CAB  CAC  CAD  118.90  3.000
 2UB  CAA  CAB  CL   119.48  3.000
 2UB  CAA  CAB  CAC  120.89  3.000
 2UB  CL   CAB  CAC  119.62  3.000
 2UB  H6   CAA  CAF  120.16  3.000
 2UB  H6   CAA  CAB  120.43  3.000
 2UB  CAF  CAA  CAB  119.42  3.000
 2UB  H7   CAF  CAA  118.77  3.000
 2UB  H7   CAF  CAE  120.01  3.000
 2UB  CAA  CAF  CAE  121.20  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
 2UB  CONST_01  CAB  CAA  CAF  CAE    0.00   0.0  0
 2UB  CONST_02  CAB  CAC  CAD  CAE    0.00   0.0  0
 2UB  CONST_03  CAA  CAB  CAC  CAD    0.00   0.0  0
 2UB  CONST_04  CAA  CAF  CAE  CAD    0.00   0.0  0
 2UB  CONST_05  CAF  CAA  CAB  CAC    0.00   0.0  0
 2UB  CONST_06  CAF  CAE  CAD  CAC    0.00   0.0  0
 2UB  CONST_07  CAA  CAF  CAE  CAG  180.00   0.0  0
 2UB  CONST_08  CAC  CAD  CAE  CAG  180.00   0.0  0
 2UB  CONST_09  CL   CAB  CAC  CAD  180.00   0.0  0
 2UB  CONST_10  CAF  CAA  CAB  CL   180.00   0.0  0
 2UB  CONST_11  H6   CAA  CAF  CAE  180.00   0.0  0
 2UB  CONST_12  H5   CAC  CAD  CAE  180.00   0.0  0
 2UB  CONST_13  H7   CAF  CAE  CAD  180.00   0.0  0
 2UB  CONST_14  H4   CAD  CAC  CAB  180.00   0.0  0
 2UB  Var_01    CAF  CAE  CAG  CAI  -43.41  30.0  2
 2UB  Var_02    CAE  CAG  CAI  CAJ   -6.33   0.0  2
 2UB  Var_03    CAG  CAI  CAJ  OAL  -18.22  30.0  2

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
 2UB  plan-1  CAG  0.020
 2UB  plan-1  CAE  0.020
 2UB  plan-1  CAD  0.020
 2UB  plan-1  CAC  0.020
 2UB  plan-1  CAB  0.020
 2UB  plan-1  CL   0.020
 2UB  plan-1  CAA  0.020
 2UB  plan-1  CAF  0.020
 2UB  plan-1  H4   0.020
 2UB  plan-1  H5   0.020
 2UB  plan-1  H6   0.020
 2UB  plan-1  H7   0.020
 2UB  plan-2  OAL  0.020
 2UB  plan-2  CAJ  0.020
 2UB  plan-2  OAM  0.020
 2UB  plan-2  CAI  0.020
 2UB  plan-3  CAJ  0.020
 2UB  plan-3  CAI  0.020
 2UB  plan-3  SAK  0.020
 2UB  plan-3  CAG  0.020
 2UB  plan-3  CAE  0.020
 2UB  plan-3  H2   0.020

