# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:25:25 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6-methylsulfonyl-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc2nc(N)sc2c1
#
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
 EUE  EUE  6-methylsulfonyl-1,3-benzothiazol-2-amine  ligand  22  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EUE
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
 EUE  CAN  C  CH3   0  -0.788   3.3649  -0.2711   1.6303
 EUE  SAK  S  S     0   1.214   2.8880  -0.2415  -0.0831
 EUE  OAL  O  OS    0  -0.671   3.6372   0.8254  -0.7448
 EUE  OAM  O  OS    0  -0.671   2.9883  -1.6016  -0.6105
 EUE  CAC  C  CR6   0  -0.235   1.1817   0.2172  -0.0471
 EUE  CAD  C  CR16  0  -0.261   0.2154  -0.7808  -0.0669
 EUE  CAE  C  CR56  0  -0.229  -1.1043  -0.3801  -0.0270
 EUE  SAG  S  S2    0   0.189  -2.5331  -1.3698  -0.0431
 EUE  CAH  C  CR5   0   0.307  -3.4946   0.1060   0.0327
 EUE  NAJ  N  NH2   0  -0.815  -4.8211   0.0243   0.0499
 EUE  NAI  N  N     0  -0.462  -2.8230   1.2184   0.0639
 EUE  CAF  C  CR56  0   0.374  -1.4818   0.9768   0.0309
 EUE  CAA  C  CR16  0  -0.314  -0.4835   1.9527   0.0474
 EUE  CAB  C  CR16  0  -0.229   0.8428   1.5703   0.0060
 EUE  H1   H  HCH3  0   0.294   2.7665  -1.0106   2.1571
 EUE  H2   H  HCH3  0   0.309   4.4197  -0.5402   1.6746
 EUE  H3   H  HCH3  0   0.293   3.2125   0.7151   2.0624
 EUE  H4   H  HCR6  0   0.295   0.4828  -1.8280  -0.1149
 EUE  H5   H  HNH2  0   0.423  -5.3084  -0.8542   0.0535
 EUE  H6   H  HNH2  0   0.419  -5.3679   0.8652   0.1319
 EUE  H7   H  HCR6  0   0.272  -0.7526   2.9996   0.0868
 EUE  H8   H  HCR6  0   0.284   1.6141   2.3284   0.0124

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
 EUE  OAM  SAK  double    1.462  0.020  1.462
 EUE  SAG  CAE  aromatic  1.738  0.020  1.738
 EUE  SAG  CAH  aromatic  1.763  0.020  1.763
 EUE  CAD  CAE  aromatic  1.380  0.020  1.380
 EUE  CAD  CAC  aromatic  1.389  0.020  1.389
 EUE  OAL  SAK  double    1.462  0.020  1.462
 EUE  CAE  CAF  aromatic  1.410  0.020  1.410
 EUE  NAJ  CAH  single    1.329  0.020  1.329
 EUE  CAH  NAI  aromatic  1.300  0.020  1.300
 EUE  SAK  CAC  single    1.767  0.020  1.767
 EUE  SAK  CAN  single    1.779  0.020  1.779
 EUE  CAC  CAB  aromatic  1.396  0.020  1.396
 EUE  CAF  NAI  aromatic  1.363  0.020  1.363
 EUE  CAF  CAA  aromatic  1.396  0.020  1.396
 EUE  CAB  CAA  aromatic  1.381  0.020  1.381
 EUE  CAN  H1   single    0.970  0.020  1.090
 EUE  CAN  H2   single    0.970  0.020  1.090
 EUE  CAN  H3   single    0.970  0.020  1.090
 EUE  CAD  H4   single    0.930  0.020  1.080
 EUE  NAJ  H5   single    0.860  0.020  1.020
 EUE  NAJ  H6   single    0.860  0.020  1.020
 EUE  CAA  H7   single    0.930  0.020  1.080
 EUE  CAB  H8   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
 EUE  H3   CAN  H2   110.09  3.000
 EUE  H3   CAN  H1   110.31  3.000
 EUE  H2   CAN  H1   110.18  3.000
 EUE  H3   CAN  SAK  109.28  3.000
 EUE  H2   CAN  SAK  107.63  3.000
 EUE  H1   CAN  SAK  109.29  3.000
 EUE  CAC  SAK  OAM  108.36  3.000
 EUE  CAC  SAK  OAL  108.34  3.000
 EUE  OAM  SAK  OAL  118.71  3.000
 EUE  CAC  SAK  CAN  104.09  3.000
 EUE  OAL  SAK  CAN  108.10  3.000
 EUE  OAM  SAK  CAN  108.27  3.000
 EUE  CAB  CAC  CAD  121.87  3.000
 EUE  CAB  CAC  SAK  119.13  3.000
 EUE  CAD  CAC  SAK  119.00  3.000
 EUE  H4   CAD  CAE  121.25  3.000
 EUE  H4   CAD  CAC  121.61  3.000
 EUE  CAE  CAD  CAC  117.14  3.000
 EUE  CAF  CAE  SAG  109.16  3.000
 EUE  CAF  CAE  CAD  122.48  3.000
 EUE  SAG  CAE  CAD  128.36  3.000
 EUE  CAH  SAG  CAE   88.35  3.000
 EUE  NAI  CAH  NAJ  124.61  3.000
 EUE  NAI  CAH  SAG  115.83  3.000
 EUE  NAJ  CAH  SAG  119.56  3.000
 EUE  H6   NAJ  H5   117.83  3.000
 EUE  H6   NAJ  CAH  119.47  3.000
 EUE  H5   NAJ  CAH  122.54  3.000
 EUE  CAF  NAI  CAH  110.86  3.000
 EUE  CAA  CAF  NAI  125.41  3.000
 EUE  CAA  CAF  CAE  118.80  3.000
 EUE  NAI  CAF  CAE  115.79  3.000
 EUE  H7   CAA  CAB  120.53  3.000
 EUE  H7   CAA  CAF  119.94  3.000
 EUE  CAB  CAA  CAF  119.53  3.000
 EUE  H8   CAB  CAA  119.39  3.000
 EUE  H8   CAB  CAC  120.43  3.000
 EUE  CAA  CAB  CAC  120.18  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
 EUE  CONST_01  SAG  CAE  CAD  CAC  180.00   0.0  0
 EUE  CONST_02  CAF  CAE  CAD  CAC    0.00   0.0  0
 EUE  CONST_03  CAF  CAA  CAB  CAC    0.00   0.0  0
 EUE  CONST_04  CAH  SAG  CAE  CAD  180.00   0.0  0
 EUE  CONST_05  NAI  CAF  CAE  CAD  180.00   0.0  0
 EUE  CONST_06  CAA  CAF  CAE  CAD    0.00   0.0  0
 EUE  CONST_07  CAA  CAB  CAC  CAD    0.00   0.0  0
 EUE  CONST_08  NAI  CAH  SAG  CAE    0.00   0.0  0
 EUE  CONST_09  CAB  CAC  CAD  CAE    0.00   0.0  0
 EUE  CONST_10  CAH  NAI  CAF  CAE    0.00   0.0  0
 EUE  CONST_11  CAB  CAA  CAF  CAE    0.00   0.0  0
 EUE  CONST_12  NAI  CAF  CAE  SAG    0.00   0.0  0
 EUE  CONST_13  CAA  CAF  CAE  SAG  180.00   0.0  0
 EUE  CONST_14  CAF  NAI  CAH  SAG    0.00   0.0  0
 EUE  CONST_15  CAF  CAE  SAG  CAH    0.00   0.0  0
 EUE  CONST_16  CAA  CAF  NAI  CAH  180.00   0.0  0
 EUE  CONST_17  CAB  CAA  CAF  NAI  180.00   0.0  0
 EUE  CONST_18  CAE  CAD  CAC  SAK  180.00   0.0  0
 EUE  CONST_19  CAA  CAB  CAC  SAK  180.00   0.0  0
 EUE  CONST_20  NAJ  CAH  SAG  CAE  180.00   0.0  0
 EUE  CONST_21  CAF  NAI  CAH  NAJ  180.00   0.0  0
 EUE  CONST_22  H7   CAA  CAB  CAC  180.00   0.0  0
 EUE  CONST_23  H8   CAB  CAC  CAD  180.00   0.0  0
 EUE  CONST_24  H4   CAD  CAE  SAG    0.00   0.0  0
 EUE  CONST_25  H5   NAJ  CAH  SAG    0.00   0.0  0
 EUE  CONST_26  H6   NAJ  CAH  SAG  180.00   0.0  0
 EUE  Var_01    CAD  CAC  SAK  CAN  -94.75  30.0  2
 EUE  Var_02    H1   CAN  SAK  CAC   60.91  30.0  3

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
 EUE  plan-1  SAK  0.020
 EUE  plan-1  CAC  0.020
 EUE  plan-1  CAD  0.020
 EUE  plan-1  CAE  0.020
 EUE  plan-1  SAG  0.020
 EUE  plan-1  CAH  0.020
 EUE  plan-1  NAJ  0.020
 EUE  plan-1  NAI  0.020
 EUE  plan-1  CAF  0.020
 EUE  plan-1  CAA  0.020
 EUE  plan-1  CAB  0.020
 EUE  plan-1  H4   0.020
 EUE  plan-1  H7   0.020
 EUE  plan-1  H8   0.020
 EUE  plan-2  CAH  0.020
 EUE  plan-2  NAJ  0.020
 EUE  plan-2  H5   0.020
 EUE  plan-2  H6   0.020

