# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:11:26 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2,5-dimethyl-1,3-thiazol-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(C)c(CC(O)=O)n1
#
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
 DZY  DZY  '(2,5-dimethyl-1,3-thiazol-4-yl)acetic acid'  ligand  20  11  .  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_DZY
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
 DZY  O11  O  OH1   0  -0.593  -3.7407   0.7335  -0.2347
 DZY  C8   C  C     0   0.561  -2.4919   0.5750   0.1887
 DZY  O10  O  O     0  -0.433  -2.1342   0.8210   1.3113
 DZY  C4   C  CH2   0  -0.700  -1.6034   0.0445  -0.9101
 DZY  C1   C  CR5   0   0.349  -0.1790  -0.0760  -0.4868
 DZY  C3   C  CR5   0  -0.258   0.4540  -1.2271  -0.1319
 DZY  C7   C  CH3   0  -0.718  -0.0596  -2.6227  -0.0501
 DZY  S6   S  S2    0   0.199   2.0882  -0.8522   0.2839
 DZY  C5   C  CR5   0   0.051   1.7940   0.8198  -0.0536
 DZY  N2   N  N     0  -0.388   0.5862   1.0614  -0.4391
 DZY  C9   C  CH3   0  -0.725   2.8697   1.8401   0.0769
 DZY  H1   H  HOH1  0   0.481  -4.2965   1.0621   0.4879
 DZY  H2   H  HCH2  0   0.306  -2.0065  -0.9158  -1.2402
 DZY  H3   H  HCH2  0   0.305  -1.6825   0.7132  -1.7718
 DZY  H4   H  HCH3  0   0.258   0.5342  -3.3063  -0.6575
 DZY  H5   H  HCH3  0   0.260  -0.0411  -2.9942   0.9752
 DZY  H6   H  HCH3  0   0.255  -1.0885  -2.6807  -0.4002
 DZY  H7   H  HCH3  0   0.264   3.6434   1.6925  -0.6776
 DZY  H8   H  HCH3  0   0.263   2.4477   2.8343  -0.0542
 DZY  H9   H  HCH3  0   0.262   3.3506   1.7932   1.0537

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
 DZY  O10  C8   double    1.204  0.020  1.204
 DZY  C8   O11  single    1.328  0.020  1.328
 DZY  C8   C4   single    1.509  0.020  1.509
 DZY  N2   C5   aromatic  1.291  0.020  1.291
 DZY  N2   C1   aromatic  1.372  0.020  1.372
 DZY  C9   C5   single    1.488  0.020  1.488
 DZY  C4   C1   single    1.491  0.020  1.491
 DZY  C5   S6   aromatic  1.731  0.020  1.731
 DZY  C1   C3   aromatic  1.361  0.020  1.361
 DZY  C3   S6   aromatic  1.727  0.020  1.727
 DZY  C3   C7   single    1.489  0.020  1.489
 DZY  O11  H1   single    0.850  0.020  0.980
 DZY  C4   H2   single    0.970  0.020  1.090
 DZY  C4   H3   single    0.970  0.020  1.090
 DZY  C7   H4   single    0.970  0.020  1.090
 DZY  C7   H5   single    0.970  0.020  1.090
 DZY  C7   H6   single    0.970  0.020  1.090
 DZY  C9   H7   single    0.970  0.020  1.090
 DZY  C9   H8   single    0.970  0.020  1.090
 DZY  C9   H9   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
 DZY  H1   O11  C8   110.00  3.000
 DZY  C4   C8   O10  125.16  3.000
 DZY  C4   C8   O11  111.31  3.000
 DZY  O10  C8   O11  123.53  3.000
 DZY  H3   C4   H2   105.82  3.000
 DZY  H3   C4   C1   110.01  3.000
 DZY  H2   C4   C1   111.55  3.000
 DZY  H3   C4   C8   108.43  3.000
 DZY  H2   C4   C8   108.16  3.000
 DZY  C1   C4   C8   112.59  3.000
 DZY  N2   C1   C3   115.65  3.000
 DZY  C3   C1   C4   125.94  3.000
 DZY  N2   C1   C4   118.41  3.000
 DZY  S6   C3   C7   121.09  3.000
 DZY  C7   C3   C1   130.28  3.000
 DZY  S6   C3   C1   108.62  3.000
 DZY  H6   C7   H5   107.47  3.000
 DZY  H6   C7   H4   107.60  3.000
 DZY  H5   C7   H4   107.51  3.000
 DZY  H6   C7   C3   110.99  3.000
 DZY  H5   C7   C3   111.40  3.000
 DZY  H4   C7   C3   111.66  3.000
 DZY  C5   S6   C3    90.11  3.000
 DZY  C9   C5   N2   125.05  3.000
 DZY  C9   C5   S6   121.48  3.000
 DZY  N2   C5   S6   113.46  3.000
 DZY  C5   N2   C1   112.16  3.000
 DZY  H9   C9   H8   108.57  3.000
 DZY  H9   C9   H7   107.52  3.000
 DZY  H8   C9   H7   108.39  3.000
 DZY  H9   C9   C5   111.59  3.000
 DZY  H8   C9   C5   109.60  3.000
 DZY  H7   C9   C5   111.06  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
 DZY  CONST_01  S6  C5   N2  C1     0.00   0.0  0
 DZY  CONST_02  C5  S6   C3  C1     0.00   0.0  0
 DZY  CONST_03  C5  N2   C1  C3     0.00   0.0  0
 DZY  CONST_04  N2  C5   S6  C3     0.00   0.0  0
 DZY  CONST_05  N2  C1   C3  S6     0.00   0.0  0
 DZY  CONST_06  C5  N2   C1  C4   180.00   0.0  0
 DZY  CONST_07  S6  C3   C1  C4   180.00   0.0  0
 DZY  CONST_08  C9  C5   N2  C1   180.00   0.0  0
 DZY  CONST_09  C9  C5   S6  C3   180.00   0.0  0
 DZY  CONST_10  N2  C1   C3  C7   180.00   0.0  0
 DZY  CONST_11  C5  S6   C3  C7   180.00   0.0  0
 DZY  CONST_12  H1  O11  C8  O10    0.00   0.0  0
 DZY  Var_01    N2  C1   C4  C8   -77.83  30.0  2
 DZY  Var_02    H4  C7   C3  C1   124.32  30.0  2
 DZY  Var_03    H7  C9   C5  S6    67.54  30.0  2
 DZY  Var_04    C1  C4   C8  O11  176.96  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
 DZY  plan-1  C4   0.020
 DZY  plan-1  C1   0.020
 DZY  plan-1  C3   0.020
 DZY  plan-1  C7   0.020
 DZY  plan-1  S6   0.020
 DZY  plan-1  C5   0.020
 DZY  plan-1  N2   0.020
 DZY  plan-1  C9   0.020
 DZY  plan-2  O11  0.020
 DZY  plan-2  C8   0.020
 DZY  plan-2  O10  0.020
 DZY  plan-2  C4   0.020
 DZY  plan-2  H1   0.020

