# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 18:20:23 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(ccc2n1)C(=O)NCC(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
 11E  11E  N-[(2-amino-1,3-benzothiazol-6-yl)carbonyl]glycine  ligand  25  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_11E
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
 11E  O3   O  OC    -1  -0.608   6.2258   0.0862  -0.2594
 11E  C9   C  C      0   0.400   5.0300   0.4220  -0.2660
 11E  O2   O  O      0  -0.598   4.5594   1.5626  -0.4452
 11E  C8   C  CH2    0  -0.410   4.0214  -0.7200  -0.0231
 11E  N1   N  NH1    0  -0.659   2.6746  -0.2128  -0.0460
 11E  C7   C  C      0   0.548   1.5900  -0.9654   0.1486
 11E  O1   O  O      0  -0.509   1.6536  -2.1782   0.3366
 11E  C3   C  CR6    0  -0.063   0.2684  -0.2646   0.1170
 11E  C2   C  CR16   0  -0.292   0.1300   1.1260   0.2145
 11E  C4   C  CR16   0  -0.305  -0.8722  -1.0564   0.0039
 11E  C5   C  CR56   0  -0.221  -2.1070  -0.4412  -0.0282
 11E  S1   S  S2     0   0.173  -3.6793  -1.1733  -0.1746
 11E  C6   C  CR56   0   0.355  -2.2573   0.9543   0.0622
 11E  C1   C  CR16   0  -0.310  -1.1105   1.7360   0.1901
 11E  N2   N  N      0  -0.461  -3.5425   1.4203   0.0162
 11E  C10  C  CR5    0   0.292  -4.3837   0.4414  -0.1053
 11E  N3   N  NH2    0  -0.816  -5.7124   0.5827  -0.1437
 11E  H2   H  HCH2   0   0.241   4.1649  -1.4898  -0.7879
 11E  H3   H  HCH2   0   0.242   4.2443  -1.1928   0.9382
 11E  H4   H  HNH1   0   0.392   2.6181   0.7744  -0.2500
 11E  H5   H  HCR6   0   0.249   0.9965   1.7632   0.3352
 11E  H6   H  HCR6   0   0.269  -0.7830  -2.1322  -0.0616
 11E  H7   H  HCR6   0   0.264  -1.1967   2.8113   0.2735
 11E  H8   H  HNH2   0   0.417  -6.3068  -0.1763  -0.4288
 11E  H9   H  HNH2   0   0.413  -6.0863   1.5111  -0.2556

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
 11E  O2   C9   deloc     1.247  0.020  1.247
 11E  O3   C9   deloc     1.242  0.020  1.242
 11E  S1   C10  aromatic  1.763  0.020  1.763
 11E  S1   C5   aromatic  1.740  0.020  1.740
 11E  C9   C8   single    1.543  0.020  1.543
 11E  N3   C10  single    1.337  0.020  1.337
 11E  C10  N2   aromatic  1.296  0.020  1.296
 11E  C5   C4   aromatic  1.380  0.020  1.380
 11E  C5   C6   aromatic  1.406  0.020  1.406
 11E  C4   C3   aromatic  1.393  0.020  1.393
 11E  C8   N1   single    1.439  0.020  1.439
 11E  N1   C7   single    1.334  0.020  1.334
 11E  N2   C6   aromatic  1.368  0.020  1.368
 11E  C6   C1   aromatic  1.394  0.020  1.394
 11E  C3   C7   single    1.496  0.020  1.496
 11E  C3   C2   aromatic  1.401  0.020  1.401
 11E  C7   O1   double    1.229  0.020  1.229
 11E  C1   C2   aromatic  1.383  0.020  1.383
 11E  C8   H2   single    0.970  0.020  1.090
 11E  C8   H3   single    0.970  0.020  1.090
 11E  N1   H4   single    0.860  0.020  1.020
 11E  C2   H5   single    0.930  0.020  1.080
 11E  C4   H6   single    0.930  0.020  1.080
 11E  C1   H7   single    0.930  0.020  1.080
 11E  N3   H8   single    0.890  0.020  1.040
 11E  N3   H9   single    0.890  0.020  1.040

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
 11E  C8   C9   O2   116.94  3.000
 11E  C8   C9   O3   115.36  3.000
 11E  O2   C9   O3   127.70  3.000
 11E  H3   C8   H2   106.45  3.000
 11E  H3   C8   N1   110.91  3.000
 11E  H2   C8   N1   111.06  3.000
 11E  H3   C8   C9   108.97  3.000
 11E  H2   C8   C9   108.96  3.000
 11E  N1   C8   C9   110.38  3.000
 11E  H4   N1   C7   122.37  3.000
 11E  H4   N1   C8   113.59  3.000
 11E  C7   N1   C8   124.02  3.000
 11E  C3   C7   O1   120.74  3.000
 11E  O1   C7   N1   122.47  3.000
 11E  C3   C7   N1   116.79  3.000
 11E  C4   C3   C2   119.27  3.000
 11E  C2   C3   C7   123.42  3.000
 11E  C4   C3   C7   117.30  3.000
 11E  H5   C2   C1   117.42  3.000
 11E  H5   C2   C3   120.87  3.000
 11E  C1   C2   C3   121.69  3.000
 11E  H6   C4   C5   121.05  3.000
 11E  H6   C4   C3   120.18  3.000
 11E  C5   C4   C3   118.76  3.000
 11E  C6   C5   S1   109.04  3.000
 11E  C6   C5   C4   122.44  3.000
 11E  S1   C5   C4   128.52  3.000
 11E  C10  S1   C5    88.42  3.000
 11E  N2   C6   C1   125.81  3.000
 11E  C1   C6   C5   118.33  3.000
 11E  N2   C6   C5   115.87  3.000
 11E  H7   C1   C6   119.93  3.000
 11E  H7   C1   C2   120.57  3.000
 11E  C6   C1   C2   119.50  3.000
 11E  C10  N2   C6   110.83  3.000
 11E  N3   C10  N2   124.60  3.000
 11E  N2   C10  S1   115.85  3.000
 11E  N3   C10  S1   119.53  3.000
 11E  H9   N3   H8   116.42  3.000
 11E  H9   N3   C10  118.01  3.000
 11E  H8   N3   C10  121.07  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
 11E  CONST_01  S1   C5   C4   C3   180.00   0.0  0
 11E  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 11E  CONST_03  C6   C1   C2   C3     0.00   0.0  0
 11E  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 11E  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 11E  CONST_06  N2   C6   C1   C2   180.00   0.0  0
 11E  CONST_07  C10  S1   C5   C4   180.00   0.0  0
 11E  CONST_08  N2   C6   C5   C4   180.00   0.0  0
 11E  CONST_09  C1   C6   C5   C4     0.00   0.0  0
 11E  CONST_10  C1   C2   C3   C4     0.00   0.0  0
 11E  CONST_11  N2   C10  S1   C5     0.00   0.0  0
 11E  CONST_12  C10  N2   C6   C5     0.00   0.0  0
 11E  CONST_13  C6   N2   C10  S1     0.00   0.0  0
 11E  CONST_14  N2   C6   C5   S1     0.00   0.0  0
 11E  CONST_15  C1   C6   C5   S1   180.00   0.0  0
 11E  CONST_16  C10  S1   C5   C6     0.00   0.0  0
 11E  CONST_17  C10  N2   C6   C1   180.00   0.0  0
 11E  CONST_18  C5   C4   C3   C7   180.00   0.0  0
 11E  CONST_19  C1   C2   C3   C7   180.00   0.0  0
 11E  CONST_20  N3   C10  S1   C5   180.00   0.0  0
 11E  CONST_21  N3   C10  N2   C6   180.00   0.0  0
 11E  CONST_22  H7   C1   C2   C3   180.00   0.0  0
 11E  CONST_23  H6   C4   C3   C2   180.00   0.0  0
 11E  CONST_24  H5   C2   C3   C4   180.00   0.0  0
 11E  CONST_25  H8   N3   C10  S1     0.00   0.0  0
 11E  CONST_26  H9   N3   C10  S1   180.00   0.0  0
 11E  CONST_27  C3   C7   N1   C8   180.00   0.0  0
 11E  CONST_28  H4   N1   C7   C3     0.00   0.0  0
 11E  CONST_29  O1   C7   N1   C8     0.00   0.0  0
 11E  Var_01    C4   C3   C7   N1   165.36  30.0  3
 11E  Var_02    N1   C8   C9   O3   179.70  30.0  3
 11E  Var_03    C7   N1   C8   C9  -179.25  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
 11E  plan-1  C7   0.020
 11E  plan-1  C3   0.020
 11E  plan-1  C2   0.020
 11E  plan-1  C4   0.020
 11E  plan-1  C5   0.020
 11E  plan-1  S1   0.020
 11E  plan-1  C6   0.020
 11E  plan-1  C1   0.020
 11E  plan-1  N2   0.020
 11E  plan-1  C10  0.020
 11E  plan-1  N3   0.020
 11E  plan-1  H5   0.020
 11E  plan-1  H6   0.020
 11E  plan-1  H7   0.020
 11E  plan-2  C8   0.020
 11E  plan-2  N1   0.020
 11E  plan-2  C7   0.020
 11E  plan-2  O1   0.020
 11E  plan-2  C3   0.020
 11E  plan-2  H4   0.020
 11E  plan-3  C10  0.020
 11E  plan-3  N3   0.020
 11E  plan-3  H8   0.020
 11E  plan-3  H9   0.020
 11E  plan-4  O3   0.020
 11E  plan-4  C9   0.020
 11E  plan-4  O2   0.020
 11E  plan-4  C8   0.020

