# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:16:22 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: {3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CN1C=CC(=O)N(Cc2sc3ccc(Cl)cc3n2)C1=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
 47D  47D  '{3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}acetic acid'  ligand  33  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_47D
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
 47D  C1   C   CR56  0   0.363   3.4446  4.5207  -3.6471
 47D  N    N   N     0  -0.385   3.1041  3.2593  -3.2215
 47D  C2   C   CR5   0   0.048   3.4161  2.3775  -4.0979
 47D  C3   C   CH2   0  -0.388   3.1997  0.9074  -3.9167
 47D  N2   N   NR6   0  -0.594   2.3014  0.6523  -2.8125
 47D  C4   C   CR6   0   0.806   0.9596  0.8302  -3.0732
 47D  O1   O   O     0  -0.474   0.5463  1.1448  -4.1684
 47D  N3   N   NR6   0  -0.533   0.1069  0.6094  -2.0160
 47D  C5   C   CH2   0  -0.451  -1.3014  0.8134  -2.2549
 47D  C6   C   C     0   0.549  -1.6240  2.2884  -2.3676
 47D  O2   O   OH1   0  -0.585  -2.8555  2.4649  -2.8138
 47D  O3   O   O     0  -0.420  -0.8665  3.1689  -2.0623
 47D  C7   C   CR16  0   0.098   0.5764  0.3460  -0.7657
 47D  C8   C   CR16  0  -0.504   1.8853  0.2340  -0.4979
 47D  C9   C   CR6   0   0.603   2.8534  0.4139  -1.5483
 47D  O4   O   O     0  -0.461   4.0590  0.3647  -1.3988
 47D  S    S   S2    0   0.250   4.1643  2.9750  -5.5559
 47D  C10  C   CR56  0  -0.239   4.0491  4.5768  -4.9118
 47D  C12  C   CR16  0  -0.280   4.4516  5.7824  -5.4715
 47D  C13  C   CR16  0  -0.224   4.2408  6.9419  -4.7490
 47D  C14  C   CR6   0  -0.041   3.6379  6.8823  -3.4899
 47D  CL   CL  CL    0  -0.121   3.3934  8.3589  -2.6159
 47D  C15  C   CR16  0  -0.270   3.2337  5.6921  -2.9219
 47D  H31  H   HCH2  0   0.310   2.8097  0.4596  -4.8293
 47D  H32  H   HCH2  0   0.321   4.1542  0.4256  -3.7080
 47D  H51  H   HCH2  0   0.327  -1.8621  0.3956  -1.4171
 47D  H52  H   HCH2  0   0.321  -1.6252  0.2782  -3.1468
 47D  HO2  H   HOH1  0   0.489  -3.0715  3.4092  -2.8481
 47D  H7   H   HCR6  0   0.329  -0.1749  0.2277   0.0018
 47D  H8   H   HCR6  0   0.295   2.2286  0.0223   0.5024
 47D  H12  H   HCR6  0   0.286   4.9195  5.8258  -6.4454
 47D  H13  H   HCR6  0   0.288   4.5415  7.8951  -5.1605
 47D  H15  H   HCR6  0   0.289   2.7671  5.6551  -1.9469

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
 47D  C1   C15  aromatic  1.394  0.020  1.394
 47D  C1   C10  aromatic  1.403  0.020  1.403
 47D  C1   N    single    1.374  0.020  1.374
 47D  N    C2   double    1.282  0.020  1.282
 47D  C2   S    single    1.744  0.020  1.744
 47D  C2   C3   single    1.497  0.020  1.497
 47D  C3   N2   single    1.446  0.020  1.446
 47D  C3   H31  single    0.970  0.020  1.090
 47D  C3   H32  single    0.970  0.020  1.090
 47D  N2   C9   single    1.400  0.020  1.400
 47D  N2   C4   single    1.378  0.020  1.378
 47D  C4   O1   double    1.212  0.020  1.212
 47D  C4   N3   single    1.376  0.020  1.376
 47D  N3   C7   single    1.361  0.020  1.361
 47D  N3   C5   single    1.443  0.020  1.443
 47D  C5   C6   single    1.514  0.020  1.514
 47D  C5   H51  single    0.970  0.020  1.090
 47D  C5   H52  single    0.970  0.020  1.090
 47D  C6   O3   double    1.201  0.020  1.201
 47D  C6   O2   single    1.322  0.020  1.322
 47D  O2   HO2  single    0.850  0.020  0.980
 47D  C7   C8   double    1.341  0.020  1.341
 47D  C7   H7   single    0.930  0.020  1.080
 47D  C8   C9   single    1.440  0.020  1.440
 47D  C8   H8   single    0.930  0.020  1.080
 47D  C9   O4   double    1.216  0.020  1.216
 47D  S    C10  single    1.730  0.020  1.730
 47D  C10  C12  aromatic  1.389  0.020  1.389
 47D  C12  C13  aromatic  1.382  0.020  1.382
 47D  C12  H12  single    0.930  0.020  1.080
 47D  C13  C14  aromatic  1.397  0.020  1.397
 47D  C13  H13  single    0.930  0.020  1.080
 47D  C14  CL   single    1.733  0.020  1.733
 47D  C14  C15  aromatic  1.379  0.020  1.379
 47D  C15  H15  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
 47D  C15  C1   C10  120.04  3.000
 47D  C10  C1   N    115.01  3.000
 47D  C15  C1   N    124.95  3.000
 47D  C2   N    C1   111.06  3.000
 47D  S    C2   C3   119.97  3.000
 47D  C3   C2   N    123.89  3.000
 47D  S    C2   N    116.12  3.000
 47D  H32  C3   H31  107.01  3.000
 47D  H32  C3   N2   108.66  3.000
 47D  H31  C3   N2   110.18  3.000
 47D  H32  C3   C2   109.32  3.000
 47D  H31  C3   C2   110.75  3.000
 47D  N2   C3   C2   110.82  3.000
 47D  C9   N2   C4   125.21  3.000
 47D  C4   N2   C3   115.95  3.000
 47D  C9   N2   C3   118.34  3.000
 47D  N3   C4   O1   121.64  3.000
 47D  N3   C4   N2   115.93  3.000
 47D  O1   C4   N2   122.43  3.000
 47D  C7   N3   C5   121.07  3.000
 47D  C5   N3   C4   117.06  3.000
 47D  C7   N3   C4   121.53  3.000
 47D  H52  C5   H51  106.72  3.000
 47D  H52  C5   C6   110.75  3.000
 47D  H51  C5   C6   108.71  3.000
 47D  H52  C5   N3   110.86  3.000
 47D  H51  C5   N3   108.67  3.000
 47D  C6   C5   N3   110.98  3.000
 47D  O3   C6   O2   125.15  3.000
 47D  O2   C6   C5   110.71  3.000
 47D  O3   C6   C5   124.12  3.000
 47D  HO2  O2   C6   110.46  3.000
 47D  H7   C7   C8   121.86  3.000
 47D  H7   C7   N3   115.71  3.000
 47D  C8   C7   N3   122.44  3.000
 47D  H8   C8   C9   119.15  3.000
 47D  H8   C8   C7   120.83  3.000
 47D  C9   C8   C7   120.02  3.000
 47D  O4   C9   C8   124.88  3.000
 47D  O4   C9   N2   120.60  3.000
 47D  C8   C9   N2   114.52  3.000
 47D  C10  S    C2    88.70  3.000
 47D  C12  C10  S    129.37  3.000
 47D  C12  C10  C1   121.53  3.000
 47D  S    C10  C1   109.10  3.000
 47D  H12  C12  C13  120.20  3.000
 47D  H12  C12  C10  121.54  3.000
 47D  C13  C12  C10  118.25  3.000
 47D  H13  C13  C14  120.05  3.000
 47D  H13  C13  C12  119.89  3.000
 47D  C14  C13  C12  120.07  3.000
 47D  C15  C14  CL   119.09  3.000
 47D  C15  C14  C13  122.30  3.000
 47D  CL   C14  C13  118.61  3.000
 47D  H15  C15  C14  121.82  3.000
 47D  H15  C15  C1   120.37  3.000
 47D  C14  C15  C1   117.82  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
 47D  CONST_01  C13  C14  C15  C1     0.00   0.0  0
 47D  CONST_02  C13  C12  C10  C1     0.00   0.0  0
 47D  CONST_03  C14  C15  C1   C10    0.00   0.0  0
 47D  CONST_04  C14  C13  C12  C10    0.00   0.0  0
 47D  CONST_05  C15  C1   C10  C12    0.00   0.0  0
 47D  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 47D  CONST_07  C7   N3   C4   N2     0.00   0.0  0
 47D  CONST_08  C9   N2   C4   N3     0.00   0.0  0
 47D  CONST_09  CL   C14  C15  C1   180.00   0.0  0
 47D  CONST_10  CL   C14  C13  C12  180.00   0.0  0
 47D  CONST_11  N3   C4   N2   C3   180.00   0.0  0
 47D  CONST_12  C5   N3   C4   N2   180.00   0.0  0
 47D  CONST_13  C9   N2   C4   O1   180.00   0.0  0
 47D  CONST_14  C7   N3   C4   O1   180.00   0.0  0
 47D  CONST_15  H12  C12  C10  C1   180.00   0.0  0
 47D  CONST_16  H15  C15  C1   N      0.00   0.0  0
 47D  CONST_17  H13  C13  C12  C10  180.00   0.0  0
 47D  CONST_18  O1   C4   N2   C3     0.00   0.0  0
 47D  CONST_19  C5   N3   C4   O1     0.00   0.0  0
 47D  CONST_20  HO2  O2   C6   C5   180.00   0.0  0
 47D  Var_01    N2   C3   C2   N     14.80  30.0  3
 47D  Var_02    C9   N2   C3   C2   -93.54  30.0  3
 47D  Var_03    C6   C5   N3   C4   -72.91  30.0  3
 47D  Var_04    O3   C6   C5   N3   -12.43  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
 47D  plan-1  C3   0.020
 47D  plan-1  N2   0.020
 47D  plan-1  C4   0.020
 47D  plan-1  O1   0.020
 47D  plan-1  N3   0.020
 47D  plan-1  C5   0.020
 47D  plan-1  C7   0.020
 47D  plan-1  C8   0.020
 47D  plan-1  C9   0.020
 47D  plan-1  O4   0.020
 47D  plan-1  H7   0.020
 47D  plan-1  H8   0.020
 47D  plan-2  C1   0.020
 47D  plan-2  N    0.020
 47D  plan-2  C2   0.020
 47D  plan-2  C3   0.020
 47D  plan-2  S    0.020
 47D  plan-2  C10  0.020
 47D  plan-2  C12  0.020
 47D  plan-2  C13  0.020
 47D  plan-2  C14  0.020
 47D  plan-2  CL   0.020
 47D  plan-2  C15  0.020
 47D  plan-2  H12  0.020
 47D  plan-2  H13  0.020
 47D  plan-2  H15  0.020
 47D  plan-3  C5   0.020
 47D  plan-3  C6   0.020
 47D  plan-3  O2   0.020
 47D  plan-3  O3   0.020
 47D  plan-3  HO2  0.020

