# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 11:07:30 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(Cl)sc1C(=O)Nc2ccc3ccccc3c2
#
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
 JS3  JS3  2-chloro-4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide  ligand  31  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JS3
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
 JS3  C1   C   C     0   0.539  -0.6414  -1.0139  -0.0697
 JS3  O8   O   O     0  -0.441  -0.3454  -2.1883   0.0441
 JS3  N9   N   NH1   0  -0.769   0.2679  -0.0094  -0.1998
 JS3  C10  C   CR6   0   0.388   1.6610  -0.1666  -0.2582
 JS3  C11  C   CR16  0  -0.293   2.2557  -1.2552  -0.9429
 JS3  C12  C   CR16  0  -0.309   3.6160  -1.3544  -1.0119
 JS3  C13  C   CR66  0   0.102   4.4598  -0.3837  -0.4246
 JS3  C14  C   CR66  0   0.138   3.8620   0.7166   0.2406
 JS3  C15  C   CR16  0  -0.419   2.4547   0.7958   0.3140
 JS3  C16  C   CR16  0  -0.316   4.6967   1.7005   0.8223
 JS3  C17  C   CR16  0  -0.256   6.0586   1.5914   0.7457
 JS3  C18  C   CR16  0  -0.261   6.6526   0.4953   0.0841
 JS3  C19  C   CR16  0  -0.307   5.8692  -0.4700  -0.4881
 JS3  C20  C   CR5   0  -0.434  -2.0512  -0.5818  -0.0856
 JS3  S21  S   S2    0   0.315  -2.5794   0.8850  -0.8342
 JS3  C22  C   CR5   0   0.025  -4.1795   0.4750  -0.3928
 JS3  N23  N   N     0  -0.350  -4.3274  -0.6350   0.2377
 JS3  C24  C   CR5   0   0.382  -3.1280  -1.2632   0.4210
 JS3  CL1  CL  CL    0  -0.036  -5.4741   1.5006  -0.7969
 JS3  C26  C   CH3   0  -0.725  -3.1106  -2.5742   1.1302
 JS3  H1   H   HNH1  0   0.418  -0.0459   0.9316  -0.0116
 JS3  H2   H   HCR6  0   0.274   1.6430  -2.0013  -1.4247
 JS3  H3   H   HCR6  0   0.261   4.0632  -2.1902  -1.5359
 JS3  H4   H   HCR6  0   0.268   2.0034   1.6352   0.8313
 JS3  H5   H   HCR6  0   0.256   4.2419   2.5437   1.3280
 JS3  H6   H   HCR6  0   0.259   6.6873   2.3499   1.1936
 JS3  H7   H   HCR6  0   0.259   7.7310   0.4224   0.0302
 JS3  H8   H   HCR6  0   0.257   6.3213  -1.3129  -0.9968
 JS3  H9   H   HCH3  0   0.263  -3.0289  -3.3976   0.4198
 JS3  H10  H   HCH3  0   0.258  -2.2719  -2.6543   1.8176
 JS3  H11  H   HCH3  0   0.256  -4.0363  -2.6997   1.6874

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
 JS3  O8   C1   double    1.216  0.020  1.216
 JS3  C26  C24  single    1.491  0.020  1.491
 JS3  C24  N23  aromatic  1.366  0.020  1.366
 JS3  C24  C20  aromatic  1.371  0.020  1.371
 JS3  N23  C22  aromatic  1.285  0.020  1.285
 JS3  C1   C20  single    1.475  0.020  1.475
 JS3  C1   N9   single    1.361  0.020  1.361
 JS3  C20  S21  aromatic  1.729  0.020  1.729
 JS3  C11  C12  aromatic  1.366  0.020  1.366
 JS3  C11  C10  aromatic  1.417  0.020  1.417
 JS3  C12  C13  aromatic  1.414  0.020  1.414
 JS3  C22  S21  aromatic  1.710  0.020  1.710
 JS3  C22  CL1  single    1.700  0.020  1.700
 JS3  N9   C10  single    1.403  0.020  1.403
 JS3  C10  C15  aromatic  1.372  0.020  1.372
 JS3  C13  C19  aromatic  1.414  0.020  1.414
 JS3  C13  C14  aromatic  1.418  0.020  1.418
 JS3  C19  C18  aromatic  1.369  0.020  1.369
 JS3  C15  C14  aromatic  1.412  0.020  1.412
 JS3  C14  C16  aromatic  1.415  0.020  1.415
 JS3  C18  C17  aromatic  1.411  0.020  1.411
 JS3  C16  C17  aromatic  1.368  0.020  1.368
 JS3  N9   H1   single    0.860  0.020  1.020
 JS3  C11  H2   single    0.930  0.020  1.080
 JS3  C12  H3   single    0.930  0.020  1.080
 JS3  C15  H4   single    0.930  0.020  1.080
 JS3  C16  H5   single    0.930  0.020  1.080
 JS3  C17  H6   single    0.930  0.020  1.080
 JS3  C18  H7   single    0.930  0.020  1.080
 JS3  C19  H8   single    0.930  0.020  1.080
 JS3  C26  H9   single    0.970  0.020  1.090
 JS3  C26  H10  single    0.970  0.020  1.090
 JS3  C26  H11  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
 JS3  C20  C1   N9   114.92  3.000
 JS3  N9   C1   O8   123.98  3.000
 JS3  C20  C1   O8   121.10  3.000
 JS3  H1   N9   C10  114.88  3.000
 JS3  H1   N9   C1   117.54  3.000
 JS3  C10  N9   C1   125.78  3.000
 JS3  C15  C10  C11  119.83  3.000
 JS3  C15  C10  N9   118.57  3.000
 JS3  C11  C10  N9   121.53  3.000
 JS3  H2   C11  C12  119.53  3.000
 JS3  H2   C11  C10  120.57  3.000
 JS3  C12  C11  C10  119.89  3.000
 JS3  H3   C12  C13  118.97  3.000
 JS3  H3   C12  C11  119.46  3.000
 JS3  C13  C12  C11  121.57  3.000
 JS3  C19  C13  C14  119.26  3.000
 JS3  C14  C13  C12  118.43  3.000
 JS3  C19  C13  C12  122.30  3.000
 JS3  C16  C14  C15  121.84  3.000
 JS3  C16  C14  C13  118.93  3.000
 JS3  C15  C14  C13  119.23  3.000
 JS3  H4   C15  C14  118.89  3.000
 JS3  H4   C15  C10  120.07  3.000
 JS3  C14  C15  C10  121.04  3.000
 JS3  H5   C16  C17  120.40  3.000
 JS3  H5   C16  C14  119.04  3.000
 JS3  C17  C16  C14  120.56  3.000
 JS3  H6   C17  C18  119.59  3.000
 JS3  H6   C17  C16  119.94  3.000
 JS3  C18  C17  C16  120.47  3.000
 JS3  H7   C18  C19  120.14  3.000
 JS3  H7   C18  C17  119.67  3.000
 JS3  C19  C18  C17  120.19  3.000
 JS3  H8   C19  C18  120.41  3.000
 JS3  H8   C19  C13  119.00  3.000
 JS3  C18  C19  C13  120.59  3.000
 JS3  C24  C20  S21  109.97  3.000
 JS3  S21  C20  C1   123.04  3.000
 JS3  C24  C20  C1   126.95  3.000
 JS3  C22  S21  C20   88.32  3.000
 JS3  CL1  C22  N23  123.37  3.000
 JS3  CL1  C22  S21  120.43  3.000
 JS3  N23  C22  S21  116.20  3.000
 JS3  C24  N23  C22  111.22  3.000
 JS3  C26  C24  N23  118.58  3.000
 JS3  N23  C24  C20  114.29  3.000
 JS3  C26  C24  C20  127.13  3.000
 JS3  H11  C26  H10  108.91  3.000
 JS3  H11  C26  H9   108.08  3.000
 JS3  H10  C26  H9   107.37  3.000
 JS3  H11  C26  C24  109.59  3.000
 JS3  H10  C26  C24  111.99  3.000
 JS3  H9   C26  C24  110.79  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
 JS3  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 JS3  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 JS3  CONST_03  C16  C14  C15  C10  180.00   0.0  0
 JS3  CONST_04  C19  C13  C12  C11  180.00   0.0  0
 JS3  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 JS3  CONST_06  C14  C15  C10  C11    0.00   0.0  0
 JS3  CONST_07  C15  C10  C11  C12    0.00   0.0  0
 JS3  CONST_08  C18  C19  C13  C12  180.00   0.0  0
 JS3  CONST_09  C15  C14  C13  C12    0.00   0.0  0
 JS3  CONST_10  C16  C14  C13  C12  180.00   0.0  0
 JS3  CONST_11  C17  C18  C19  C13    0.00   0.0  0
 JS3  CONST_12  C17  C16  C14  C13    0.00   0.0  0
 JS3  CONST_13  C18  C19  C13  C14    0.00   0.0  0
 JS3  CONST_14  C18  C17  C16  C14    0.00   0.0  0
 JS3  CONST_15  C19  C13  C14  C15  180.00   0.0  0
 JS3  CONST_16  C17  C16  C14  C15  180.00   0.0  0
 JS3  CONST_17  C19  C13  C14  C16    0.00   0.0  0
 JS3  CONST_18  C19  C18  C17  C16    0.00   0.0  0
 JS3  CONST_19  C22  N23  C24  C20    0.00   0.0  0
 JS3  CONST_20  N23  C22  S21  C20    0.00   0.0  0
 JS3  CONST_21  N23  C24  C20  S21    0.00   0.0  0
 JS3  CONST_22  C24  N23  C22  S21    0.00   0.0  0
 JS3  CONST_23  C24  C20  S21  C22    0.00   0.0  0
 JS3  CONST_24  N23  C24  C20  C1   180.00   0.0  0
 JS3  CONST_25  C22  S21  C20  C1   180.00   0.0  0
 JS3  CONST_26  C12  C11  C10  N9   180.00   0.0  0
 JS3  CONST_27  C14  C15  C10  N9   180.00   0.0  0
 JS3  CONST_28  CL1  C22  S21  C20  180.00   0.0  0
 JS3  CONST_29  C26  C24  C20  S21  180.00   0.0  0
 JS3  CONST_30  C26  C24  N23  C22  180.00   0.0  0
 JS3  CONST_31  CL1  C22  N23  C24  180.00   0.0  0
 JS3  CONST_32  H3   C12  C11  C10  180.00   0.0  0
 JS3  CONST_33  H4   C15  C10  C11  180.00   0.0  0
 JS3  CONST_34  H8   C19  C13  C12    0.00   0.0  0
 JS3  CONST_35  H2   C11  C12  C13  180.00   0.0  0
 JS3  CONST_36  H7   C18  C19  C13  180.00   0.0  0
 JS3  CONST_37  H5   C16  C14  C13  180.00   0.0  0
 JS3  CONST_38  H6   C17  C16  C14  180.00   0.0  0
 JS3  CONST_39  C20  C1   N9   C10  180.00   0.0  0
 JS3  CONST_43  C10  N9   C1   O8     0.00   0.0  0
 JS3  Var_01    C24  C20  C1   O8    22.16  30.0  2
 JS3  Var_02    H9   C26  C24  C20  -79.29  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
 JS3  plan-1  C1   0.020
 JS3  plan-1  C20  0.020
 JS3  plan-1  S21  0.020
 JS3  plan-1  C22  0.020
 JS3  plan-1  N23  0.020
 JS3  plan-1  C24  0.020
 JS3  plan-1  CL1  0.020
 JS3  plan-1  C26  0.020
 JS3  plan-2  N9   0.020
 JS3  plan-2  C10  0.020
 JS3  plan-2  C11  0.020
 JS3  plan-2  C12  0.020
 JS3  plan-2  C13  0.020
 JS3  plan-2  C14  0.020
 JS3  plan-2  C15  0.020
 JS3  plan-2  C16  0.020
 JS3  plan-2  C17  0.020
 JS3  plan-2  C18  0.020
 JS3  plan-2  C19  0.020
 JS3  plan-2  H2   0.020
 JS3  plan-2  H3   0.020
 JS3  plan-2  H4   0.020
 JS3  plan-2  H5   0.020
 JS3  plan-2  H6   0.020
 JS3  plan-2  H7   0.020
 JS3  plan-2  H8   0.020
 JS3  plan-3  C1   0.020
 JS3  plan-3  O8   0.020
 JS3  plan-3  N9   0.020
 JS3  plan-3  C10  0.020
 JS3  plan-3  C20  0.020
 JS3  plan-3  H1   0.020

