# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:40:40 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 4-(3-phenylphenyl)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(CC(C)(C)N1)Nc2scc(n2)c3cccc(c3)c4ccccc4
#
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
 8J6  8J6  4-(3-phenylphenyl)-~{N}-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine  ligand  57  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8J6
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
 8J6  C23  C  CH3   0  -0.654  -5.5520   1.3673   0.7022
 8J6  C17  C  CT    0   0.076  -5.0900  -0.0169   1.1879
 8J6  C16  C  CH2   0  -0.391  -3.5749  -0.1561   1.0208
 8J6  C22  C  CH3   0  -0.640  -5.4374  -0.1297   2.6729
 8J6  N2   N  NH1   0  -0.609  -5.7279  -1.1525   0.5238
 8J6  C18  C  CT    0   0.075  -5.3924  -1.5153  -0.8525
 8J6  C20  C  CH3   0  -0.652  -5.9802  -0.5839  -1.9262
 8J6  C21  C  CH3   0  -0.640  -5.9741  -2.9114  -1.0853
 8J6  C19  C  CH2   0  -0.409  -3.8683  -1.5949  -0.9836
 8J6  C15  C  CH1   0  -0.115  -3.1716  -0.3584  -0.4371
 8J6  N1   N  NH1   0  -0.644  -1.7366  -0.5028  -0.5999
 8J6  C13  C  CR5   0   0.308  -0.8764   0.5307  -0.5282
 8J6  N    N  N     0  -0.481   0.4085   0.4075  -0.3909
 8J6  S    S  S2    0   0.164  -1.4255   2.1835  -0.6737
 8J6  C14  C  CR15  0  -0.604   0.2166   2.7015  -0.5487
 8J6  C12  C  CR5   0   0.380   1.0364   1.6269  -0.4047
 8J6  C10  C  CR6   0   0.074   2.4980   1.6734  -0.2554
 8J6  C9   C  CR16  0  -0.344   3.1999   2.8794  -0.3077
 8J6  C8   C  CR16  0  -0.221   4.5766   2.8911  -0.1635
 8J6  C7   C  CR16  0  -0.323   5.2763   1.7087   0.0319
 8J6  C11  C  CR16  0  -0.369   3.2115   0.4921  -0.0603
 8J6  C6   C  CR6   0   0.117   4.5982   0.4916   0.0850
 8J6  C3   C  CR6   0   0.086   5.3313  -0.7748   0.2913
 8J6  C2   C  CR16  0  -0.311   4.7909  -1.7949   1.0766
 8J6  C1   C  CR16  0  -0.240   5.4801  -2.9828   1.2722
 8J6  C4   C  CR16  0  -0.311   6.5828  -0.9788  -0.2926
 8J6  C5   C  CR16  0  -0.240   7.2725  -2.1667  -0.0976
 8J6  C    C  CR16  0  -0.266   6.7242  -3.1740   0.6855
 8J6  H1   H  HCH3  0   0.225  -5.2549   1.5797  -0.3225
 8J6  H2   H  HCH3  0   0.225  -6.6397   1.4504   0.7541
 8J6  H3   H  HCH3  0   0.224  -5.1284   2.1536   1.3302
 8J6  H4   H  HCH2  0   0.233  -3.0800   0.7240   1.4411
 8J6  H5   H  HCH2  0   0.228  -3.2256  -1.0243   1.5900
 8J6  H6   H  HCH3  0   0.224  -6.5151  -0.0368   2.8280
 8J6  H7   H  HCH3  0   0.225  -5.1212  -1.0934   3.0748
 8J6  H8   H  HCH3  0   0.220  -4.9534   0.6599   3.2505
 8J6  H9   H  HNH1  0   0.334  -6.7351  -1.0810   0.6174
 8J6  H11  H  HCH3  0   0.226  -5.5330   0.4084  -1.9325
 8J6  H12  H  HCH3  0   0.224  -5.8371  -1.0071  -2.9224
 8J6  H13  H  HCH3  0   0.224  -7.0545  -0.4603  -1.7716
 8J6  H14  H  HCH3  0   0.225  -7.0636  -2.8989  -1.0009
 8J6  H15  H  HCH3  0   0.220  -5.7259  -3.2822  -2.0814
 8J6  H16  H  HCH3  0   0.226  -5.5865  -3.6196  -0.3517
 8J6  H17  H  HCH2  0   0.231  -3.5084  -2.4668  -0.4249
 8J6  H18  H  HCH2  0   0.244  -3.5996  -1.7502  -2.0314
 8J6  H19  H  HCH1  0   0.240  -3.4755   0.5079  -1.0358
 8J6  H20  H  HNH1  0   0.393  -1.3370  -1.3968  -0.3499
 8J6  H21  H  HCR5  0   0.296   0.4579   3.7513  -0.5772
 8J6  H22  H  HCR6  0   0.251   2.6779   3.8144  -0.4657
 8J6  H23  H  HCR6  0   0.260   5.1117   3.8311  -0.1979
 8J6  H24  H  HCR6  0   0.256   6.3506   1.7406   0.1618
 8J6  H25  H  HCR6  0   0.252   2.6686  -0.4441  -0.0410
 8J6  H26  H  HCR6  0   0.254   3.8308  -1.6531   1.5571
 8J6  H27  H  HCR6  0   0.258   5.0460  -3.7573   1.8912
 8J6  H28  H  HCR6  0   0.254   7.0173  -0.2120  -0.9220
 8J6  H29  H  HCR6  0   0.258   8.2385  -2.3081  -0.5648
 8J6  H30  H  HCR6  0   0.258   7.2620  -4.1010   0.8369

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
 8J6  C20  C18  single    1.538  0.020  1.538
 8J6  C23  C17  single    1.538  0.020  1.538
 8J6  C18  N2   single    1.462  0.020  1.462
 8J6  C18  C19  single    1.532  0.020  1.532
 8J6  C18  C21  single    1.530  0.020  1.530
 8J6  C15  C19  single    1.521  0.020  1.521
 8J6  C15  N1   single    1.451  0.020  1.451
 8J6  C15  C16  single    1.526  0.020  1.526
 8J6  N2   C17  single    1.462  0.020  1.462
 8J6  N1   C13  single    1.347  0.020  1.347
 8J6  C17  C16  single    1.531  0.020  1.531
 8J6  C17  C22  single    1.529  0.020  1.529
 8J6  C1   C2   aromatic  1.387  0.020  1.387
 8J6  C1   C    aromatic  1.389  0.020  1.389
 8J6  C2   C3   aromatic  1.396  0.020  1.396
 8J6  C    C5   aromatic  1.389  0.020  1.389
 8J6  N    C13  aromatic  1.298  0.020  1.298
 8J6  N    C12  aromatic  1.372  0.020  1.372
 8J6  C13  S    aromatic  1.748  0.020  1.748
 8J6  C3   C4   aromatic  1.396  0.020  1.396
 8J6  C3   C6   single    1.478  0.020  1.478
 8J6  C5   C4   aromatic  1.387  0.020  1.387
 8J6  C11  C6   aromatic  1.394  0.020  1.394
 8J6  C11  C10  aromatic  1.394  0.020  1.394
 8J6  C6   C7   aromatic  1.394  0.020  1.394
 8J6  C12  C10  single    1.470  0.020  1.470
 8J6  C12  C14  aromatic  1.359  0.020  1.359
 8J6  C10  C9   aromatic  1.396  0.020  1.396
 8J6  C7   C8   aromatic  1.388  0.020  1.388
 8J6  S    C14  aromatic  1.726  0.020  1.726
 8J6  C9   C8   aromatic  1.384  0.020  1.384
 8J6  C23  H1   single    0.970  0.020  1.090
 8J6  C23  H2   single    0.970  0.020  1.090
 8J6  C23  H3   single    0.970  0.020  1.090
 8J6  C16  H4   single    0.970  0.020  1.090
 8J6  C16  H5   single    0.970  0.020  1.090
 8J6  C22  H6   single    0.970  0.020  1.090
 8J6  C22  H7   single    0.970  0.020  1.090
 8J6  C22  H8   single    0.970  0.020  1.090
 8J6  N2   H9   single    0.890  0.020  1.040
 8J6  C20  H11  single    0.970  0.020  1.090
 8J6  C20  H12  single    0.970  0.020  1.090
 8J6  C20  H13  single    0.970  0.020  1.090
 8J6  C21  H14  single    0.970  0.020  1.090
 8J6  C21  H15  single    0.970  0.020  1.090
 8J6  C21  H16  single    0.970  0.020  1.090
 8J6  C19  H17  single    0.970  0.020  1.090
 8J6  C19  H18  single    0.970  0.020  1.090
 8J6  C15  H19  single    0.970  0.020  1.090
 8J6  N1   H20  single    0.890  0.020  1.040
 8J6  C14  H21  single    0.930  0.020  1.080
 8J6  C9   H22  single    0.930  0.020  1.080
 8J6  C8   H23  single    0.930  0.020  1.080
 8J6  C7   H24  single    0.930  0.020  1.080
 8J6  C11  H25  single    0.930  0.020  1.080
 8J6  C2   H26  single    0.930  0.020  1.080
 8J6  C1   H27  single    0.930  0.020  1.080
 8J6  C4   H28  single    0.930  0.020  1.080
 8J6  C5   H29  single    0.930  0.020  1.080
 8J6  C    H30  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
 8J6  H3   C23  H2   107.71  3.000
 8J6  H3   C23  H1   107.17  3.000
 8J6  H2   C23  H1   107.57  3.000
 8J6  H3   C23  C17  110.49  3.000
 8J6  H2   C23  C17  110.65  3.000
 8J6  H1   C23  C17  113.03  3.000
 8J6  N2   C17  C22  106.54  3.000
 8J6  C22  C17  C16  108.91  3.000
 8J6  N2   C17  C16  108.16  3.000
 8J6  C22  C17  C23  107.75  3.000
 8J6  C16  C17  C23  110.16  3.000
 8J6  N2   C17  C23  115.13  3.000
 8J6  H5   C16  H4   107.09  3.000
 8J6  H5   C16  C15  107.88  3.000
 8J6  H4   C16  C15  110.75  3.000
 8J6  H5   C16  C17  109.33  3.000
 8J6  H4   C16  C17  109.44  3.000
 8J6  C15  C16  C17  112.20  3.000
 8J6  H8   C22  H7   108.39  3.000
 8J6  H8   C22  H6   107.50  3.000
 8J6  H7   C22  H6   107.97  3.000
 8J6  H8   C22  C17  111.09  3.000
 8J6  H7   C22  C17  110.92  3.000
 8J6  H6   C22  C17  110.83  3.000
 8J6  H9   N2   C18  109.40  3.000
 8J6  H9   N2   C17  109.67  3.000
 8J6  C18  N2   C17  121.34  3.000
 8J6  C19  C18  C21  108.53  3.000
 8J6  C21  C18  C20  107.52  3.000
 8J6  C19  C18  C20  110.61  3.000
 8J6  C21  C18  N2   106.40  3.000
 8J6  C19  C18  N2   108.76  3.000
 8J6  C20  C18  N2   114.78  3.000
 8J6  H13  C20  H12  107.57  3.000
 8J6  H13  C20  H11  107.56  3.000
 8J6  H12  C20  H11  107.11  3.000
 8J6  H13  C20  C18  110.22  3.000
 8J6  H12  C20  C18  110.62  3.000
 8J6  H11  C20  C18  113.53  3.000
 8J6  H16  C21  H15  108.20  3.000
 8J6  H16  C21  H14  108.04  3.000
 8J6  H15  C21  H14  107.53  3.000
 8J6  H16  C21  C18  110.79  3.000
 8J6  H15  C21  C18  111.25  3.000
 8J6  H14  C21  C18  110.90  3.000
 8J6  H18  C19  H17  107.16  3.000
 8J6  H18  C19  C15  110.33  3.000
 8J6  H17  C19  C15  108.25  3.000
 8J6  H18  C19  C18  109.51  3.000
 8J6  H17  C19  C18  108.92  3.000
 8J6  C15  C19  C18  112.51  3.000
 8J6  H19  C15  N1   106.94  3.000
 8J6  H19  C15  C19  108.62  3.000
 8J6  N1   C15  C19  109.37  3.000
 8J6  H19  C15  C16  110.11  3.000
 8J6  N1   C15  C16  112.43  3.000
 8J6  C19  C15  C16  109.27  3.000
 8J6  H20  N1   C13  114.41  3.000
 8J6  H20  N1   C15  116.81  3.000
 8J6  C13  N1   C15  123.32  3.000
 8J6  S    C13  N    114.18  3.000
 8J6  S    C13  N1   121.38  3.000
 8J6  N    C13  N1   124.41  3.000
 8J6  C12  N    C13  111.57  3.000
 8J6  C14  S    C13   88.79  3.000
 8J6  H21  C14  C12  129.64  3.000
 8J6  H21  C14  S    120.22  3.000
 8J6  C12  C14  S    110.13  3.000
 8J6  C10  C12  C14  125.83  3.000
 8J6  C14  C12  N    115.33  3.000
 8J6  C10  C12  N    118.83  3.000
 8J6  C11  C10  C9   118.68  3.000
 8J6  C9   C10  C12  121.55  3.000
 8J6  C11  C10  C12  119.76  3.000
 8J6  H22  C9   C8   119.18  3.000
 8J6  H22  C9   C10  120.61  3.000
 8J6  C8   C9   C10  120.21  3.000
 8J6  H23  C8   C7   119.69  3.000
 8J6  H23  C8   C9   119.72  3.000
 8J6  C7   C8   C9   120.59  3.000
 8J6  H24  C7   C6   120.26  3.000
 8J6  H24  C7   C8   119.48  3.000
 8J6  C6   C7   C8   120.26  3.000
 8J6  H25  C11  C6   119.78  3.000
 8J6  H25  C11  C10  118.61  3.000
 8J6  C6   C11  C10  121.60  3.000
 8J6  C3   C6   C11  120.55  3.000
 8J6  C11  C6   C7   118.65  3.000
 8J6  C3   C6   C7   120.80  3.000
 8J6  C4   C3   C2   118.39  3.000
 8J6  C4   C3   C6   120.77  3.000
 8J6  C2   C3   C6   120.84  3.000
 8J6  H26  C2   C1   119.34  3.000
 8J6  H26  C2   C3   119.80  3.000
 8J6  C1   C2   C3   120.84  3.000
 8J6  H27  C1   C    120.16  3.000
 8J6  H27  C1   C2   119.61  3.000
 8J6  C    C1   C2   120.23  3.000
 8J6  H28  C4   C5   119.24  3.000
 8J6  H28  C4   C3   119.95  3.000
 8J6  C5   C4   C3   120.80  3.000
 8J6  H29  C5   C    120.07  3.000
 8J6  H29  C5   C4   119.66  3.000
 8J6  C    C5   C4   120.27  3.000
 8J6  H30  C    C5   120.26  3.000
 8J6  H30  C    C1   120.26  3.000
 8J6  C5   C    C1   119.48  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
 8J6  CONST_01  C10  C12  N    C13   180.00   0.0  0
 8J6  CONST_02  C14  C12  N    C13     0.00   0.0  0
 8J6  CONST_03  C12  C14  S    C13     0.00   0.0  0
 8J6  CONST_04  C14  S    C13  N       0.00   0.0  0
 8J6  CONST_05  C11  C10  C12  N       0.00   0.0  0
 8J6  CONST_06  C9   C10  C12  N     180.00   0.0  0
 8J6  CONST_07  S    C14  C12  N       0.00   0.0  0
 8J6  CONST_08  C12  N    C13  S       0.00   0.0  0
 8J6  CONST_09  C10  C12  C14  S     180.00   0.0  0
 8J6  CONST_10  C11  C10  C12  C14   180.00   0.0  0
 8J6  CONST_11  C9   C10  C12  C14     0.00   0.0  0
 8J6  CONST_12  C6   C11  C10  C12   180.00   0.0  0
 8J6  CONST_13  C8   C9   C10  C12   180.00   0.0  0
 8J6  CONST_14  C3   C6   C11  C10   180.00   0.0  0
 8J6  CONST_15  C7   C6   C11  C10     0.00   0.0  0
 8J6  CONST_16  C7   C8   C9   C10     0.00   0.0  0
 8J6  CONST_17  C6   C11  C10  C9      0.00   0.0  0
 8J6  CONST_18  C6   C7   C8   C9      0.00   0.0  0
 8J6  CONST_19  C3   C6   C7   C8    180.00   0.0  0
 8J6  CONST_20  C11  C6   C7   C8      0.00   0.0  0
 8J6  CONST_21  C11  C10  C9   C8      0.00   0.0  0
 8J6  CONST_26  C1   C2   C3   C6    180.00   0.0  0
 8J6  CONST_27  C5   C4   C3   C6    180.00   0.0  0
 8J6  CONST_28  C    C1   C2   C3      0.00   0.0  0
 8J6  CONST_29  C    C5   C4   C3      0.00   0.0  0
 8J6  CONST_30  C5   C    C1   C2      0.00   0.0  0
 8J6  CONST_31  C5   C4   C3   C2      0.00   0.0  0
 8J6  CONST_32  C4   C3   C2   C1      0.00   0.0  0
 8J6  CONST_33  C4   C5   C    C1      0.00   0.0  0
 8J6  CONST_34  C12  N    C13  N1    180.00   0.0  0
 8J6  CONST_35  C14  S    C13  N1    180.00   0.0  0
 8J6  CONST_38  H21  C14  S    C13   180.00   0.0  0
 8J6  CONST_39  H25  C11  C10  C12     0.00   0.0  0
 8J6  CONST_40  H22  C9   C10  C12     0.00   0.0  0
 8J6  CONST_41  H23  C8   C9   C10   180.00   0.0  0
 8J6  CONST_42  H24  C7   C8   C9    180.00   0.0  0
 8J6  CONST_43  H26  C2   C3   C6      0.00   0.0  0
 8J6  CONST_44  H28  C4   C3   C6      0.00   0.0  0
 8J6  CONST_45  H27  C1   C2   C3    180.00   0.0  0
 8J6  CONST_46  H29  C5   C4   C3    180.00   0.0  0
 8J6  CONST_47  H30  C    C1   C2    180.00   0.0  0
 8J6  CONST_48  H20  N1   C13  N       0.00   0.0  0
 8J6  Var_01    C19  C18  N2   C17    49.78  30.0  1
 8J6  Var_02    C18  N2   C17  C16   -50.66  30.0  1
 8J6  Var_03    C15  C19  C18  N2    -50.37  30.0  1
 8J6  Var_04    C15  C16  C17  N2     52.19  30.0  1
 8J6  Var_05    H1   C23  C17  C16    55.43  30.0  3
 8J6  Var_06    H6   C22  C17  C16  -179.86  30.0  3
 8J6  Var_07    H11  C20  C18  N2     69.34  30.0  3
 8J6  Var_08    H14  C21  C18  N2     63.13  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8J6  chir_01  C15  C19  N1  C16  positiv

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
 8J6  plan-1  N1   0.020
 8J6  plan-1  C13  0.020
 8J6  plan-1  N    0.020
 8J6  plan-1  S    0.020
 8J6  plan-1  C14  0.020
 8J6  plan-1  C12  0.020
 8J6  plan-1  C10  0.020
 8J6  plan-1  H21  0.020
 8J6  plan-2  C12  0.020
 8J6  plan-2  C10  0.020
 8J6  plan-2  C9   0.020
 8J6  plan-2  C8   0.020
 8J6  plan-2  C7   0.020
 8J6  plan-2  C11  0.020
 8J6  plan-2  C6   0.020
 8J6  plan-2  C3   0.020
 8J6  plan-2  H22  0.020
 8J6  plan-2  H23  0.020
 8J6  plan-2  H24  0.020
 8J6  plan-2  H25  0.020
 8J6  plan-3  C6   0.020
 8J6  plan-3  C3   0.020
 8J6  plan-3  C2   0.020
 8J6  plan-3  C1   0.020
 8J6  plan-3  C4   0.020
 8J6  plan-3  C5   0.020
 8J6  plan-3  C    0.020
 8J6  plan-3  H26  0.020
 8J6  plan-3  H27  0.020
 8J6  plan-3  H28  0.020
 8J6  plan-3  H29  0.020
 8J6  plan-3  H30  0.020
 8J6  plan-4  C15  0.020
 8J6  plan-4  N1   0.020
 8J6  plan-4  C13  0.020
 8J6  plan-4  H20  0.020

