# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 05:58:05 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 6-ethoxy-1,3-benzothiazole-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
#
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
 EZL  EZL  6-ethoxy-1,3-benzothiazole-2-sulfonamide  ligand  26  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EZL
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
 EZL  N1    N  NC2   0  -0.894  -3.9004   0.3392  -1.4541
 EZL  C2    C  CR56  0   0.324   0.3146   0.8383  -0.0315
 EZL  C3    C  CR56  0  -0.223   0.6544  -0.5273   0.0030
 EZL  C4    C  CR16  0  -0.378   1.9703  -0.9586   0.0065
 EZL  C5    C  CR6   0   0.404   2.9750   0.0044  -0.0261
 EZL  C8    C  CH2   0  -0.192   5.3235   0.4502  -0.0260
 EZL  S1    S  S     0   1.369  -3.4699  -0.0846   0.0658
 EZL  C1    C  CR5   0  -0.198  -1.6922   0.0057   0.0190
 EZL  N2    N  N     0  -0.342  -1.0337   1.0983  -0.0200
 EZL  S2    S  S2    0   0.289  -0.7909  -1.4790   0.0538
 EZL  C6    C  CR16  0  -0.384   2.6490   1.3738  -0.0666
 EZL  C7    C  CR16  0  -0.283   1.3334   1.7875  -0.0682
 EZL  C9    C  CH3   0  -0.684   6.5978  -0.3571   0.0377
 EZL  HN1   H  HNC2  0   0.425  -4.2514  -0.4191  -2.0247
 EZL  HN1A  H  HNC2  0   0.425  -4.4475   1.1880  -1.5194
 EZL  H4    H  HCR6  0   0.283   2.2243  -2.0102   0.0368
 EZL  H8    H  HCH2  0   0.228   5.3005   1.0571  -0.9370
 EZL  H8A   H  HCH2  0   0.228   5.2594   1.1298   0.8299
 EZL  H6    H  HCR6  0   0.290   3.4238   2.1263  -0.0944
 EZL  H7    H  HCR6  0   0.278   1.0924   2.8419  -0.0960
 EZL  H9    H  HCH3  0   0.238   7.4537   0.3170   0.0296
 EZL  H9A   H  HCH3  0   0.236   6.6469  -0.9496   0.9514
 EZL  H9B   H  HCH3  0   0.240   6.6892  -1.0256  -0.8182
 EZL  O3    O  O2    0  -0.463   4.2310  -0.4615  -0.0142
 EZL  O1    O  OS    0  -0.599  -3.9291   0.9312   0.9826
 EZL  O2    O  OS    0  -0.618  -3.7340  -1.4945   0.2680

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
 EZL  N1  S1    single    1.636  0.020  1.636
 EZL  C2  C3    aromatic  1.408  0.020  1.408
 EZL  C2  N2    aromatic  1.373  0.020  1.373
 EZL  C2  C7    aromatic  1.393  0.020  1.393
 EZL  C3  C4    aromatic  1.385  0.020  1.385
 EZL  C3  S2    aromatic  1.731  0.020  1.731
 EZL  C4  C5    aromatic  1.392  0.020  1.392
 EZL  C5  C6    aromatic  1.408  0.020  1.408
 EZL  C5  O3    single    1.340  0.020  1.340
 EZL  C8  O3    single    1.423  0.020  1.423
 EZL  C8  C9    single    1.510  0.020  1.510
 EZL  O1  S1    double    1.443  0.020  1.443
 EZL  O2  S1    double    1.449  0.020  1.449
 EZL  S1  C1    single    1.781  0.020  1.781
 EZL  C1  N2    aromatic  1.276  0.020  1.276
 EZL  C1  S2    aromatic  1.737  0.020  1.737
 EZL  C6  C7    aromatic  1.379  0.020  1.379
 EZL  N1  HN1   single    0.890  0.020  1.040
 EZL  N1  HN1A  single    0.890  0.020  1.040
 EZL  C4  H4    single    0.930  0.020  1.080
 EZL  C8  H8    single    0.970  0.020  1.090
 EZL  C8  H8A   single    0.970  0.020  1.090
 EZL  C6  H6    single    0.930  0.020  1.080
 EZL  C7  H7    single    0.930  0.020  1.080
 EZL  C9  H9    single    0.970  0.020  1.090
 EZL  C9  H9A   single    0.970  0.020  1.090
 EZL  C9  H9B   single    0.970  0.020  1.090

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
 EZL  HN1A  N1  HN1  113.87  3.000
 EZL  HN1A  N1  S1   114.81  3.000
 EZL  HN1   N1  S1   114.91  3.000
 EZL  C7    C2  N2   126.11  3.000
 EZL  C7    C2  C3   119.03  3.000
 EZL  N2    C2  C3   114.86  3.000
 EZL  S2    C3  C4   128.46  3.000
 EZL  S2    C3  C2   109.42  3.000
 EZL  C4    C3  C2   122.11  3.000
 EZL  H4    C4  C5   120.23  3.000
 EZL  H4    C4  C3   121.72  3.000
 EZL  C5    C4  C3   118.05  3.000
 EZL  O3    C5  C6   123.74  3.000
 EZL  O3    C5  C4   115.84  3.000
 EZL  C6    C5  C4   120.42  3.000
 EZL  H8A   C8  H8   107.77  3.000
 EZL  H8A   C8  C9   110.38  3.000
 EZL  H8    C8  C9   110.44  3.000
 EZL  H8A   C8  O3   110.26  3.000
 EZL  H8    C8  O3   110.24  3.000
 EZL  C9    C8  O3   107.76  3.000
 EZL  C1    S1  O2   103.60  3.000
 EZL  C1    S1  O1   107.38  3.000
 EZL  O2    S1  O1   122.56  3.000
 EZL  C1    S1  N1   103.02  3.000
 EZL  O2    S1  N1   109.51  3.000
 EZL  O1    S1  N1   108.92  3.000
 EZL  S2    C1  N2   117.68  3.000
 EZL  S2    C1  S1   118.30  3.000
 EZL  N2    C1  S1   124.01  3.000
 EZL  C1    N2  C2   110.17  3.000
 EZL  C1    S2  C3    87.87  3.000
 EZL  H6    C6  C7   118.37  3.000
 EZL  H6    C6  C5   120.80  3.000
 EZL  C7    C6  C5   120.83  3.000
 EZL  H7    C7  C6   120.32  3.000
 EZL  H7    C7  C2   120.12  3.000
 EZL  C6    C7  C2   119.55  3.000
 EZL  H9B   C9  H9A  108.73  3.000
 EZL  H9B   C9  H9   107.93  3.000
 EZL  H9A   C9  H9   107.89  3.000
 EZL  H9B   C9  C8   111.44  3.000
 EZL  H9A   C9  C8   111.34  3.000
 EZL  H9    C9  C8   109.38  3.000
 EZL  C8    O3  C5   119.80  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
 EZL  CONST_01  C5   C4  C3  C2    0.00   0.0  0
 EZL  CONST_02  C1   S2  C3  C2    0.00   0.0  0
 EZL  CONST_03  S2   C1  N2  C2    0.00   0.0  0
 EZL  CONST_04  C5   C6  C7  C2    0.00   0.0  0
 EZL  CONST_05  C1   N2  C2  C3    0.00   0.0  0
 EZL  CONST_06  C6   C7  C2  C3    0.00   0.0  0
 EZL  CONST_07  C6   C5  C4  C3    0.00   0.0  0
 EZL  CONST_08  N2   C1  S2  C3    0.00   0.0  0
 EZL  CONST_09  N2   C2  C3  C4  180.00   0.0  0
 EZL  CONST_10  C7   C2  C3  C4    0.00   0.0  0
 EZL  CONST_11  C1   S2  C3  C4  180.00   0.0  0
 EZL  CONST_12  C7   C6  C5  C4    0.00   0.0  0
 EZL  CONST_13  S2   C3  C4  C5  180.00   0.0  0
 EZL  CONST_14  C7   C2  N2  C1  180.00   0.0  0
 EZL  CONST_15  S2   C3  C2  N2    0.00   0.0  0
 EZL  CONST_16  C6   C7  C2  N2  180.00   0.0  0
 EZL  CONST_17  C7   C2  C3  S2  180.00   0.0  0
 EZL  CONST_18  S1   C1  N2  C2  180.00   0.0  0
 EZL  CONST_19  O3   C5  C4  C3  180.00   0.0  0
 EZL  CONST_20  S1   C1  S2  C3  180.00   0.0  0
 EZL  CONST_21  O3   C5  C6  C7  180.00   0.0  0
 EZL  CONST_22  H4   C4  C3  C2  180.00   0.0  0
 EZL  CONST_23  H6   C6  C7  C2  180.00   0.0  0
 EZL  CONST_24  H7   C7  C2  C3  180.00   0.0  0
 EZL  Var_01    N2   C1  S1  N1   72.68  30.0  2
 EZL  Var_02    C6   C5  O3  C8    0.80  30.0  1
 EZL  Var_03    C9   C8  O3  C5  178.17  30.0  1
 EZL  Var_04    HN1  N1  S1  C1  108.10  30.0  3
 EZL  Var_05    H9   C9  C8  O3  179.97  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
 EZL  plan-1  C2  0.020
 EZL  plan-1  C3  0.020
 EZL  plan-1  C4  0.020
 EZL  plan-1  C5  0.020
 EZL  plan-1  S1  0.020
 EZL  plan-1  C1  0.020
 EZL  plan-1  N2  0.020
 EZL  plan-1  S2  0.020
 EZL  plan-1  C6  0.020
 EZL  plan-1  C7  0.020
 EZL  plan-1  H4  0.020
 EZL  plan-1  H6  0.020
 EZL  plan-1  H7  0.020
 EZL  plan-1  O3  0.020

