# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:21:28 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)c2scc(n2)C(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
 0K7  0K7  '2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid'  ligand  23  15  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0K7
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
 0K7  CAF  C  CR16   0  -0.308  -2.1653   1.1210   0.0136
 0K7  CAD  C  CR16   0  -0.279  -3.5197   0.8306   0.0156
 0K7  CAL  C  CR6    0   0.089  -3.9761  -0.4859   0.0105
 0K7  CAA  C  CH3    0  -0.720  -5.4432  -0.7938  -0.0245
 0K7  CAE  C  CR16   0  -0.279  -3.0246  -1.5052   0.0106
 0K7  CAG  C  CR16   0  -0.275  -1.6695  -1.2236   0.0081
 0K7  CAM  C  CR6    0   0.080  -1.2182   0.0973   0.0077
 0K7  CAO  C  CR5    0   0.004   0.2191   0.3693   0.0038
 0K7  NAI  N  N      0  -0.400   1.1345  -0.5470   0.0064
 0K7  SAJ  S  S2     0   0.220   0.8592   1.9852  -0.0089
 0K7  CAH  C  CR15   0  -0.530   2.4407   1.3382  -0.0103
 0K7  CAN  C  CR5    0   0.162   2.3952  -0.0236  -0.0013
 0K7  CAK  C  C      0   0.363   3.6231  -0.9129   0.0010
 0K7  OAC  O  OC    -1  -0.590   3.4201  -2.1377   0.0129
 0K7  OAB  O  O      0  -0.594   4.7171  -0.3179  -0.0091
 0K7  H1   H  HCR6   0   0.251  -1.8581   2.1607   0.0194
 0K7  H2   H  HCR6   0   0.255  -4.2337   1.6450   0.0217
 0K7  H3   H  HCH3   0   0.252  -5.8032  -0.8421  -1.0546
 0K7  H4   H  HCH3   0   0.246  -5.6634  -1.7544   0.4395
 0K7  H5   H  HCH3   0   0.246  -6.0263  -0.0273   0.4850
 0K7  H6   H  HCR6   0   0.252  -3.3479  -2.5395   0.0138
 0K7  H7   H  HCR6   0   0.257  -0.9521  -2.0331   0.0085
 0K7  H8   H  HCR5   0   0.300   3.3077   1.9783  -0.0167

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
 0K7  CAA  CAL  single    1.499  0.020  1.499
 0K7  CAL  CAD  aromatic  1.393  0.020  1.393
 0K7  CAL  CAE  aromatic  1.394  0.020  1.394
 0K7  CAD  CAF  aromatic  1.385  0.020  1.385
 0K7  CAE  CAG  aromatic  1.384  0.020  1.384
 0K7  CAF  CAM  aromatic  1.395  0.020  1.395
 0K7  CAG  CAM  aromatic  1.396  0.020  1.396
 0K7  CAM  CAO  single    1.463  0.020  1.463
 0K7  CAO  NAI  aromatic  1.295  0.020  1.295
 0K7  CAO  SAJ  aromatic  1.738  0.020  1.738
 0K7  NAI  CAN  aromatic  1.365  0.020  1.365
 0K7  SAJ  CAH  aromatic  1.709  0.020  1.709
 0K7  CAN  CAH  aromatic  1.363  0.020  1.363
 0K7  CAN  CAK  single    1.516  0.020  1.516
 0K7  OAB  CAK  deloc     1.245  0.020  1.245
 0K7  CAK  OAC  deloc     1.242  0.020  1.242
 0K7  CAF  H1   single    0.930  0.020  1.080
 0K7  CAD  H2   single    0.930  0.020  1.080
 0K7  CAA  H3   single    0.970  0.020  1.090
 0K7  CAA  H4   single    0.970  0.020  1.090
 0K7  CAA  H5   single    0.970  0.020  1.090
 0K7  CAE  H6   single    0.930  0.020  1.080
 0K7  CAG  H7   single    0.930  0.020  1.080
 0K7  CAH  H8   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
 0K7  H1   CAF  CAM  120.76  3.000
 0K7  H1   CAF  CAD  118.57  3.000
 0K7  CAM  CAF  CAD  120.67  3.000
 0K7  H2   CAD  CAL  119.64  3.000
 0K7  H2   CAD  CAF  119.14  3.000
 0K7  CAL  CAD  CAF  121.23  3.000
 0K7  CAE  CAL  CAA  121.17  3.000
 0K7  CAE  CAL  CAD  117.85  3.000
 0K7  CAA  CAL  CAD  120.97  3.000
 0K7  H5   CAA  H4   108.24  3.000
 0K7  H5   CAA  H3   107.20  3.000
 0K7  H4   CAA  H3   107.22  3.000
 0K7  H5   CAA  CAL  111.61  3.000
 0K7  H4   CAA  CAL  111.65  3.000
 0K7  H3   CAA  CAL  110.70  3.000
 0K7  H6   CAE  CAG  119.10  3.000
 0K7  H6   CAE  CAL  119.61  3.000
 0K7  CAG  CAE  CAL  121.29  3.000
 0K7  H7   CAG  CAM  119.58  3.000
 0K7  H7   CAG  CAE  119.81  3.000
 0K7  CAM  CAG  CAE  120.61  3.000
 0K7  CAO  CAM  CAG  119.58  3.000
 0K7  CAO  CAM  CAF  122.06  3.000
 0K7  CAG  CAM  CAF  118.36  3.000
 0K7  SAJ  CAO  NAI  113.42  3.000
 0K7  SAJ  CAO  CAM  122.33  3.000
 0K7  NAI  CAO  CAM  124.25  3.000
 0K7  CAN  NAI  CAO  112.42  3.000
 0K7  CAH  SAJ  CAO   89.36  3.000
 0K7  H8   CAH  CAN  128.35  3.000
 0K7  H8   CAH  SAJ  121.31  3.000
 0K7  CAN  CAH  SAJ  110.34  3.000
 0K7  CAK  CAN  CAH  124.00  3.000
 0K7  CAK  CAN  NAI  121.54  3.000
 0K7  CAH  CAN  NAI  114.46  3.000
 0K7  OAB  CAK  OAC  127.95  3.000
 0K7  OAC  CAK  CAN  116.50  3.000
 0K7  OAB  CAK  CAN  115.55  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
 0K7  CONST_01  CAE  CAL  CAD  CAF    0.00   0.0  0
 0K7  CONST_02  CAE  CAG  CAM  CAF    0.00   0.0  0
 0K7  CONST_03  NAI  CAO  CAM  CAF  180.00   0.0  0
 0K7  CONST_04  SAJ  CAO  CAM  CAF    0.00   0.0  0
 0K7  CONST_05  CAG  CAE  CAL  CAD    0.00   0.0  0
 0K7  CONST_06  CAG  CAM  CAF  CAD    0.00   0.0  0
 0K7  CONST_07  CAO  CAM  CAF  CAD  180.00   0.0  0
 0K7  CONST_08  CAM  CAF  CAD  CAL    0.00   0.0  0
 0K7  CONST_09  CAM  CAG  CAE  CAL    0.00   0.0  0
 0K7  CONST_10  CAO  CAM  CAG  CAE  180.00   0.0  0
 0K7  CONST_11  NAI  CAO  CAM  CAG    0.00   0.0  0
 0K7  CONST_12  SAJ  CAO  CAM  CAG  180.00   0.0  0
 0K7  CONST_13  CAN  NAI  CAO  CAM  180.00   0.0  0
 0K7  CONST_14  CAH  SAJ  CAO  CAM  180.00   0.0  0
 0K7  CONST_15  CAH  CAN  NAI  CAO    0.00   0.0  0
 0K7  CONST_16  CAN  CAH  SAJ  CAO    0.00   0.0  0
 0K7  CONST_17  CAH  SAJ  CAO  NAI    0.00   0.0  0
 0K7  CONST_18  SAJ  CAH  CAN  NAI    0.00   0.0  0
 0K7  CONST_19  CAN  NAI  CAO  SAJ    0.00   0.0  0
 0K7  CONST_20  CAA  CAL  CAD  CAF  180.00   0.0  0
 0K7  CONST_21  CAG  CAE  CAL  CAA  180.00   0.0  0
 0K7  CONST_22  CAK  CAN  NAI  CAO  180.00   0.0  0
 0K7  CONST_23  CAK  CAN  CAH  SAJ  180.00   0.0  0
 0K7  CONST_24  H7   CAG  CAM  CAF  180.00   0.0  0
 0K7  CONST_25  H6   CAE  CAL  CAD  180.00   0.0  0
 0K7  CONST_26  H1   CAF  CAD  CAL  180.00   0.0  0
 0K7  CONST_27  H2   CAD  CAL  CAE  180.00   0.0  0
 0K7  CONST_28  H8   CAH  SAJ  CAO  180.00   0.0  0
 0K7  Var_01    OAB  CAK  CAN  NAI  179.87  30.0  2
 0K7  Var_02    H3   CAA  CAL  CAD   87.95  30.0  2

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
 0K7  plan-1  CAM  0.020
 0K7  plan-1  CAO  0.020
 0K7  plan-1  NAI  0.020
 0K7  plan-1  SAJ  0.020
 0K7  plan-1  CAH  0.020
 0K7  plan-1  CAN  0.020
 0K7  plan-1  CAK  0.020
 0K7  plan-1  H8   0.020
 0K7  plan-2  CAF  0.020
 0K7  plan-2  CAD  0.020
 0K7  plan-2  CAL  0.020
 0K7  plan-2  CAA  0.020
 0K7  plan-2  CAE  0.020
 0K7  plan-2  CAG  0.020
 0K7  plan-2  CAM  0.020
 0K7  plan-2  CAO  0.020
 0K7  plan-2  H1   0.020
 0K7  plan-2  H2   0.020
 0K7  plan-2  H6   0.020
 0K7  plan-2  H7   0.020
 0K7  plan-3  CAN  0.020
 0K7  plan-3  CAK  0.020
 0K7  plan-3  OAC  0.020
 0K7  plan-3  OAB  0.020

