# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:31:34 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1C(=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
 JTS  JTS  4-methyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide  ligand  31  19  .  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_JTS
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
 JTS  C22  C  CR15  0  -0.203   4.9990  -0.7564  -0.3221
 JTS  S21  S  S2    0   0.250   3.4104  -1.3155  -0.5986
 JTS  N23  N  N     0  -0.368   5.0858   0.4595   0.1131
 JTS  C24  C  CR5   0   0.369   3.8576   1.0369   0.2539
 JTS  C26  C  CH3   0  -0.724   3.7757   2.4430   0.7450
 JTS  C20  C  CR5   0  -0.431   2.8090   0.2154  -0.0793
 JTS  C1   C  C     0   0.542   1.3759   0.5655  -0.0551
 JTS  O8   O  O     0  -0.446   1.0118   1.7242  -0.1417
 JTS  N9   N  NH1   0  -0.769   0.5292  -0.4908   0.0734
 JTS  C10  C  CR6   0   0.391  -0.8687  -0.4867   0.0912
 JTS  C15  C  CR16  0  -0.398  -1.6609   0.5769  -0.2699
 JTS  C14  C  CR66  0   0.148  -3.0702   0.4621  -0.2259
 JTS  C16  C  CR16  0  -0.321  -3.9044   1.5456  -0.5924
 JTS  C17  C  CR16  0  -0.255  -5.2671   1.4262  -0.5451
 JTS  C18  C  CR16  0  -0.264  -5.8657   0.2187  -0.1284
 JTS  C19  C  CR16  0  -0.306  -5.0842  -0.8461   0.2312
 JTS  C13  C  CR66  0   0.094  -3.6751  -0.7502   0.1895
 JTS  C12  C  CR16  0  -0.297  -2.8326  -1.8276   0.5494
 JTS  C11  C  CR16  0  -0.351  -1.4767  -1.7018   0.5030
 JTS  H1   H  HCR5  0   0.314   5.8511  -1.3926  -0.5175
 JTS  H2   H  HCH3  0   0.259   3.5563   3.1311  -0.0718
 JTS  H3   H  HCH3  0   0.254   2.9971   2.5704   1.4941
 JTS  H4   H  HCH3  0   0.252   4.7295   2.7318   1.1812
 JTS  H5   H  HNH1  0   0.420   0.9410  -1.3850   0.2957
 JTS  H6   H  HCR6  0   0.277  -1.2351   1.5121  -0.5969
 JTS  H7   H  HCR6  0   0.255  -3.4486   2.4743  -0.9137
 JTS  H8   H  HCR6  0   0.258  -5.8925   2.2628  -0.8286
 JTS  H9   H  HCR6  0   0.258  -6.9443   0.1390  -0.0934
 JTS  H10  H  HCR6  0   0.256  -5.5379  -1.7756   0.5543
 JTS  H11  H  HCR6  0   0.262  -3.2739  -2.7633   0.8691
 JTS  H12  H  HCR6  0   0.275  -0.8503  -2.5397   0.7861

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
 JTS  C17  C16  aromatic  1.369  0.020  1.369
 JTS  C17  C18  aromatic  1.411  0.020  1.411
 JTS  C16  C14  aromatic  1.416  0.020  1.416
 JTS  C18  C19  aromatic  1.369  0.020  1.369
 JTS  C14  C15  aromatic  1.415  0.020  1.415
 JTS  C14  C13  aromatic  1.417  0.020  1.417
 JTS  C15  C10  aromatic  1.374  0.020  1.374
 JTS  C19  C13  aromatic  1.413  0.020  1.413
 JTS  C13  C12  aromatic  1.414  0.020  1.414
 JTS  C10  N9   single    1.398  0.020  1.398
 JTS  C10  C11  aromatic  1.420  0.020  1.420
 JTS  N9   C1   single    1.360  0.020  1.360
 JTS  C26  C24  single    1.492  0.020  1.492
 JTS  C24  N23  aromatic  1.364  0.020  1.364
 JTS  C24  C20  aromatic  1.373  0.020  1.373
 JTS  N23  C22  aromatic  1.294  0.020  1.294
 JTS  C12  C11  aromatic  1.363  0.020  1.363
 JTS  C20  C1   single    1.475  0.020  1.475
 JTS  C20  S21  aromatic  1.725  0.020  1.725
 JTS  C22  S21  aromatic  1.707  0.020  1.707
 JTS  C1   O8   double    1.218  0.020  1.218
 JTS  C22  H1   single    0.930  0.020  1.080
 JTS  C26  H2   single    0.970  0.020  1.090
 JTS  C26  H3   single    0.970  0.020  1.090
 JTS  C26  H4   single    0.970  0.020  1.090
 JTS  N9   H5   single    0.860  0.020  1.020
 JTS  C15  H6   single    0.930  0.020  1.080
 JTS  C16  H7   single    0.930  0.020  1.080
 JTS  C17  H8   single    0.930  0.020  1.080
 JTS  C18  H9   single    0.930  0.020  1.080
 JTS  C19  H10  single    0.930  0.020  1.080
 JTS  C12  H11  single    0.930  0.020  1.080
 JTS  C11  H12  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
 JTS  H1   C22  N23  124.10  3.000
 JTS  H1   C22  S21  120.77  3.000
 JTS  N23  C22  S21  115.13  3.000
 JTS  C20  S21  C22   89.14  3.000
 JTS  C24  N23  C22  111.83  3.000
 JTS  C20  C24  C26  127.00  3.000
 JTS  C20  C24  N23  114.15  3.000
 JTS  C26  C24  N23  118.84  3.000
 JTS  H4   C26  H3   108.68  3.000
 JTS  H4   C26  H2   108.01  3.000
 JTS  H3   C26  H2   107.33  3.000
 JTS  H4   C26  C24  109.52  3.000
 JTS  H3   C26  C24  112.11  3.000
 JTS  H2   C26  C24  111.07  3.000
 JTS  C1   C20  C24  126.57  3.000
 JTS  C1   C20  S21  123.66  3.000
 JTS  C24  C20  S21  109.74  3.000
 JTS  N9   C1   O8   124.04  3.000
 JTS  O8   C1   C20  121.00  3.000
 JTS  N9   C1   C20  114.96  3.000
 JTS  H5   N9   C10  114.06  3.000
 JTS  H5   N9   C1   117.07  3.000
 JTS  C10  N9   C1   128.43  3.000
 JTS  C11  C10  C15  119.45  3.000
 JTS  C11  C10  N9   115.43  3.000
 JTS  C15  C10  N9   125.11  3.000
 JTS  H6   C15  C14  118.24  3.000
 JTS  H6   C15  C10  121.55  3.000
 JTS  C14  C15  C10  120.21  3.000
 JTS  C13  C14  C16  118.63  3.000
 JTS  C13  C14  C15  120.25  3.000
 JTS  C16  C14  C15  121.12  3.000
 JTS  H7   C16  C17  120.26  3.000
 JTS  H7   C16  C14  119.01  3.000
 JTS  C17  C16  C14  120.73  3.000
 JTS  H8   C17  C18  119.59  3.000
 JTS  H8   C17  C16  119.92  3.000
 JTS  C18  C17  C16  120.49  3.000
 JTS  H9   C18  C19  120.22  3.000
 JTS  H9   C18  C17  119.71  3.000
 JTS  C19  C18  C17  120.08  3.000
 JTS  H10  C19  C13  118.98  3.000
 JTS  H10  C19  C18  120.44  3.000
 JTS  C13  C19  C18  120.58  3.000
 JTS  C12  C13  C19  122.34  3.000
 JTS  C12  C13  C14  118.16  3.000
 JTS  C19  C13  C14  119.50  3.000
 JTS  H11  C12  C11  119.70  3.000
 JTS  H11  C12  C13  119.38  3.000
 JTS  C11  C12  C13  120.92  3.000
 JTS  H12  C11  C12  119.66  3.000
 JTS  H12  C11  C10  119.34  3.000
 JTS  C12  C11  C10  121.00  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
 JTS  CONST_01  C20  C24  N23  C22    0.00   0.0  0
 JTS  CONST_02  C24  C20  S21  C22    0.00   0.0  0
 JTS  CONST_03  N23  C24  C20  S21    0.00   0.0  0
 JTS  CONST_04  C24  N23  C22  S21    0.00   0.0  0
 JTS  CONST_05  C20  S21  C22  N23    0.00   0.0  0
 JTS  CONST_06  C16  C14  C15  C10  180.00   0.0  0
 JTS  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 JTS  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 JTS  CONST_09  C17  C16  C14  C15  180.00   0.0  0
 JTS  CONST_10  C19  C13  C14  C15  180.00   0.0  0
 JTS  CONST_11  C12  C13  C14  C15    0.00   0.0  0
 JTS  CONST_12  C12  C11  C10  C15    0.00   0.0  0
 JTS  CONST_13  C18  C17  C16  C14    0.00   0.0  0
 JTS  CONST_14  C11  C10  C15  C14    0.00   0.0  0
 JTS  CONST_15  C18  C19  C13  C14    0.00   0.0  0
 JTS  CONST_16  C11  C12  C13  C14    0.00   0.0  0
 JTS  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 JTS  CONST_18  C19  C13  C14  C16    0.00   0.0  0
 JTS  CONST_19  C12  C13  C14  C16  180.00   0.0  0
 JTS  CONST_20  C13  C14  C16  C17    0.00   0.0  0
 JTS  CONST_21  C13  C19  C18  C17    0.00   0.0  0
 JTS  CONST_22  C12  C13  C19  C18  180.00   0.0  0
 JTS  CONST_23  C11  C12  C13  C19  180.00   0.0  0
 JTS  CONST_24  C26  C24  N23  C22  180.00   0.0  0
 JTS  CONST_25  C1   C20  S21  C22  180.00   0.0  0
 JTS  CONST_26  C26  C24  C20  S21  180.00   0.0  0
 JTS  CONST_27  C1   C20  C24  N23  180.00   0.0  0
 JTS  CONST_28  C14  C15  C10  N9   180.00   0.0  0
 JTS  CONST_29  C12  C11  C10  N9   180.00   0.0  0
 JTS  CONST_30  H1   C22  N23  C24  180.00   0.0  0
 JTS  CONST_31  H11  C12  C11  C10  180.00   0.0  0
 JTS  CONST_32  H7   C16  C14  C15    0.00   0.0  0
 JTS  CONST_33  H12  C11  C10  C15  180.00   0.0  0
 JTS  CONST_34  H8   C17  C16  C14  180.00   0.0  0
 JTS  CONST_35  H10  C19  C13  C14  180.00   0.0  0
 JTS  CONST_36  H9   C18  C17  C16  180.00   0.0  0
 JTS  CONST_37  H6   C15  C14  C16    0.00   0.0  0
 JTS  CONST_38  C10  N9   C1   C20  180.00   0.0  0
 JTS  CONST_39  C15  C10  N9   C1     0.00   0.0  0
 JTS  CONST_40  C11  C10  N9   C1   180.00   0.0  0
 JTS  CONST_41  H5   N9   C10  C15  180.00   0.0  0
 JTS  CONST_42  C10  N9   C1   O8     0.00   0.0  0
 JTS  Var_01    N9   C1   C20  S21   26.08  30.0  2
 JTS  Var_02    H2   C26  C24  N23  103.98  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
 JTS  plan-1  C22  0.020
 JTS  plan-1  S21  0.020
 JTS  plan-1  N23  0.020
 JTS  plan-1  C24  0.020
 JTS  plan-1  C26  0.020
 JTS  plan-1  C20  0.020
 JTS  plan-1  C1   0.020
 JTS  plan-1  H1   0.020
 JTS  plan-2  N9   0.020
 JTS  plan-2  C10  0.020
 JTS  plan-2  C15  0.020
 JTS  plan-2  C14  0.020
 JTS  plan-2  C16  0.020
 JTS  plan-2  C17  0.020
 JTS  plan-2  C18  0.020
 JTS  plan-2  C19  0.020
 JTS  plan-2  C13  0.020
 JTS  plan-2  C12  0.020
 JTS  plan-2  C11  0.020
 JTS  plan-2  H6   0.020
 JTS  plan-2  H7   0.020
 JTS  plan-2  H8   0.020
 JTS  plan-2  H9   0.020
 JTS  plan-2  H10  0.020
 JTS  plan-2  H11  0.020
 JTS  plan-2  H12  0.020
 JTS  plan-3  C20  0.020
 JTS  plan-3  C1   0.020
 JTS  plan-3  O8   0.020
 JTS  plan-3  N9   0.020
 JTS  plan-3  C10  0.020
 JTS  plan-3  H5   0.020

