# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:12:54 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  19  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  OC    -1  -0.625  -3.6635   0.9466  -0.3295
 DZY  C8   C  C      0   0.423  -2.5292   0.6305   0.0817
 DZY  O10  O  O      0  -0.595  -2.1162   0.6747   1.2527
 DZY  C4   C  CH2    0  -0.704  -1.5555   0.1048  -1.0031
 DZY  C1   C  CR5    0   0.369  -0.1478  -0.0380  -0.5429
 DZY  C3   C  CR5    0  -0.271   0.4533  -1.1872  -0.1292
 DZY  C7   C  CH3    0  -0.715  -0.0977  -2.5664  -0.0127
 DZY  S6   S  S2     0   0.171   2.0827  -0.8364   0.3364
 DZY  C5   C  CR5    0   0.047   1.8373   0.8284  -0.0682
 DZY  N2   N  N      0  -0.397   0.6499   1.0810  -0.5057
 DZY  C9   C  CH3    0  -0.725   2.9233   1.8353   0.0880
 DZY  H2   H  HCH2   0   0.249  -1.9400  -0.8551  -1.3588
 DZY  H3   H  HCH2   0   0.242  -1.5899   0.7774  -1.8645
 DZY  H4   H  HCH3   0   0.249   0.5123  -3.2957  -0.5470
 DZY  H5   H  HCH3   0   0.251  -0.1552  -2.8894   1.0282
 DZY  H6   H  HCH3   0   0.252  -1.1046  -2.6139  -0.4237
 DZY  H7   H  HCH3   0   0.259   3.8150   1.5511  -0.4714
 DZY  H8   H  HCH3   0   0.260   2.5801   2.8015  -0.2756
 DZY  H9   H  HCH3   0   0.260   3.2154   1.9452   1.1331

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   deloc     1.243  0.020  1.243
 DZY  C8   O11  deloc     1.247  0.020  1.247
 DZY  C8   C4   single    1.550  0.020  1.550
 DZY  N2   C5   aromatic  1.290  0.020  1.290
 DZY  N2   C1   aromatic  1.375  0.020  1.375
 DZY  C9   C5   single    1.489  0.020  1.489
 DZY  C4   C1   single    1.488  0.020  1.488
 DZY  C5   S6   aromatic  1.731  0.020  1.731
 DZY  C1   C3   aromatic  1.361  0.020  1.361
 DZY  C3   S6   aromatic  1.731  0.020  1.731
 DZY  C3   C7   single    1.490  0.020  1.490
 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  C4   C8  O10  117.58  3.000
 DZY  C4   C8  O11  115.26  3.000
 DZY  O10  C8  O11  127.16  3.000
 DZY  H3   C4  H2   105.82  3.000
 DZY  H3   C4  C1   109.42  3.000
 DZY  H2   C4  C1   110.43  3.000
 DZY  H3   C4  C8   108.85  3.000
 DZY  H2   C4  C8   107.73  3.000
 DZY  C1   C4  C8   114.24  3.000
 DZY  N2   C1  C3   115.01  3.000
 DZY  C3   C1  C4   126.35  3.000
 DZY  N2   C1  C4   118.63  3.000
 DZY  S6   C3  C7   120.99  3.000
 DZY  C7   C3  C1   129.94  3.000
 DZY  S6   C3  C1   109.05  3.000
 DZY  H6   C7  H5   107.37  3.000
 DZY  H6   C7  H4   107.65  3.000
 DZY  H5   C7  H4   107.38  3.000
 DZY  H6   C7  C3   110.67  3.000
 DZY  H5   C7  C3   111.60  3.000
 DZY  H4   C7  C3   111.96  3.000
 DZY  C5   S6  C3    89.92  3.000
 DZY  C9   C5  N2   125.04  3.000
 DZY  C9   C5  S6   121.50  3.000
 DZY  N2   C5  S6   113.46  3.000
 DZY  C5   N2  C1   112.56  3.000
 DZY  H9   C9  H8   108.37  3.000
 DZY  H9   C9  H7   107.39  3.000
 DZY  H8   C9  H7   108.54  3.000
 DZY  H9   C9  C5   111.34  3.000
 DZY  H8   C9  C5   109.60  3.000
 DZY  H7   C9  C5   111.49  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  Var_01    N2  C1  C4  C8   -80.86  30.0  2
 DZY  Var_02    H4  C7  C3  C1   126.46  30.0  2
 DZY  Var_03    H7  C9  C5  S6    56.48  30.0  2
 DZY  Var_04    C1  C4  C8  O11  169.77  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

