# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:54:39 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(OCc2scc(n2)C(=O)N[C@H]3CC[S](=O)(=O)C3)cc1
#
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
 2U9  2U9  N-[(3S)-1,1-dioxidotetrahydrothiophen-3-yl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide  ligand  42  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2U9
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
 2U9  C1   C  CR6   0   0.078  -7.4441  -1.4812  -0.3966
 2U9  C2   C  CR16  0  -0.277  -7.3315  -0.2682   0.2867
 2U9  C3   C  CR16  0  -0.333  -6.0999   0.2854   0.5821
 2U9  C7   C  CH2   0  -0.236  -2.5582  -0.3466   0.1129
 2U9  C8   C  CR5   0   0.036  -1.4718   0.5938   0.5119
 2U9  C9   C  CR5   0   0.219   0.5416   1.3935   0.8362
 2U9  C10  C  CR15  0  -0.518  -0.1625   2.4937   1.2155
 2U9  C11  C  C     0   0.521   2.0232   1.3200   0.8402
 2U9  C12  C  CR15  0  -0.083   3.9221  -0.1521   0.3734
 2U9  C13  C  CH2   0  -0.466   4.2534  -1.5861   0.7926
 2U9  C14  C  CH2   0  -0.615   5.7275  -1.7898   0.4798
 2U9  C15  C  CH2   0  -0.613   4.4533   0.0137  -1.0569
 2U9  S1   S  S     0   1.223   5.9888  -0.9423  -1.0995
 2U9  O2   O  OS    0  -0.681   7.1459  -0.0541  -1.0086
 2U9  N1   N  NH1   0  -0.654   2.5175   0.1258   0.4687
 2U9  O1   O  O     0  -0.475   2.7079   2.2782   1.1641
 2U9  N    N  N     0  -0.411  -0.2133   0.3257   0.4414
 2U9  S    S  S2    0   0.286  -1.8342   2.1858   1.0759
 2U9  C4   C  CR6   0   0.386  -4.9315  -0.3695   0.1948
 2U9  C5   C  CR16  0  -0.363  -5.0165  -1.5779  -0.4830
 2U9  C6   C  CR16  0  -0.292  -6.2680  -2.1162  -0.7709
 2U9  C    C  CH3   0  -0.721  -8.7908  -2.0723  -0.6988
 2U9  H1   H  HCR6  0   0.251  -8.2281   0.2589   0.5917
 2U9  H2   H  HCR6  0   0.263  -6.0350   1.2286   1.1107
 2U9  H3   H  HCH2  0   0.270  -2.5239  -0.4951  -0.9731
 2U9  H4   H  HCH2  0   0.269  -2.3938  -1.3200   0.5886
 2U9  H5   H  HCR5  0   0.318   0.2142   3.4404   1.5684
 2U9  H6   H  HCR5  0   0.289   4.4490   0.5394   1.0325
 2U9  H7   H  HCH2  0   0.294   4.0567  -1.7430   1.8522
 2U9  H8   H  HCH2  0   0.268   3.6440  -2.2943   0.2256
 2U9  H9   H  HCH2  0   0.309   6.3676  -1.3070   1.2181
 2U9  H10  H  HCH2  0   0.322   6.0218  -2.8316   0.3671
 2U9  H11  H  HCH2  0   0.309   3.7683  -0.4334  -1.7778
 2U9  H12  H  HCH2  0   0.324   4.6640   1.0448  -1.3350
 2U9  H13  H  HNH1  0   0.411   1.8629  -0.5848   0.1730
 2U9  H14  H  HCR6  0   0.282  -4.1330  -2.1172  -0.7981
 2U9  H15  H  HCR6  0   0.252  -6.3135  -3.0573  -1.3062
 2U9  H16  H  HCH3  0   0.242  -9.4646  -1.3301  -1.1286
 2U9  H17  H  HCH3  0   0.242  -8.7150  -2.9002  -1.4026
 2U9  H18  H  HCH3  0   0.245  -9.2702  -2.4535   0.2050
 2U9  O    O  O2    0  -0.489  -3.7662   0.2434   0.5179
 2U9  O3   O  OS    0  -0.683   5.9400  -1.9077  -2.1961

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
 2U9  C    C1   single    1.501  0.020  1.501
 2U9  C1   C2   aromatic  1.397  0.020  1.397
 2U9  C1   C6   aromatic  1.388  0.020  1.388
 2U9  C2   C3   aromatic  1.382  0.020  1.382
 2U9  C6   C5   aromatic  1.392  0.020  1.392
 2U9  C3   C4   aromatic  1.394  0.020  1.394
 2U9  C5   C4   aromatic  1.388  0.020  1.388
 2U9  C4   O    single    1.356  0.020  1.356
 2U9  O    C7   single    1.404  0.020  1.404
 2U9  C7   C8   single    1.491  0.020  1.491
 2U9  C8   S    aromatic  1.727  0.020  1.727
 2U9  C8   N    aromatic  1.289  0.020  1.289
 2U9  S    C10  aromatic  1.706  0.020  1.706
 2U9  N    C9   aromatic  1.366  0.020  1.366
 2U9  C10  C9   aromatic  1.360  0.020  1.360
 2U9  C9   C11  single    1.483  0.020  1.483
 2U9  N1   C11  single    1.345  0.020  1.345
 2U9  N1   C12  single    1.435  0.020  1.435
 2U9  C11  O1   double    1.221  0.020  1.221
 2U9  C15  C12  single    1.535  0.020  1.535
 2U9  C15  S1   single    1.809  0.020  1.809
 2U9  C12  C13  single    1.530  0.020  1.530
 2U9  S1   O2   double    1.462  0.020  1.462
 2U9  S1   O3   double    1.462  0.020  1.462
 2U9  S1   C14  single    1.811  0.020  1.811
 2U9  C13  C14  single    1.521  0.020  1.521
 2U9  C2   H1   single    0.930  0.020  1.080
 2U9  C3   H2   single    0.930  0.020  1.080
 2U9  C7   H3   single    0.970  0.020  1.090
 2U9  C7   H4   single    0.970  0.020  1.090
 2U9  C10  H5   single    0.930  0.020  1.080
 2U9  C12  H6   single    0.970  0.020  1.090
 2U9  C13  H7   single    0.970  0.020  1.090
 2U9  C13  H8   single    0.970  0.020  1.090
 2U9  C14  H9   single    0.970  0.020  1.090
 2U9  C14  H10  single    0.970  0.020  1.090
 2U9  C15  H11  single    0.970  0.020  1.090
 2U9  C15  H12  single    0.970  0.020  1.090
 2U9  N1   H13  single    0.860  0.020  1.020
 2U9  C5   H14  single    0.930  0.020  1.080
 2U9  C6   H15  single    0.930  0.020  1.080
 2U9  C    H16  single    0.970  0.020  1.090
 2U9  C    H17  single    0.970  0.020  1.090
 2U9  C    H18  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
 2U9  C    C1   C6   121.71  3.000
 2U9  C6   C1   C2   117.45  3.000
 2U9  C    C1   C2   120.84  3.000
 2U9  H1   C2   C3   118.83  3.000
 2U9  H1   C2   C1   119.56  3.000
 2U9  C3   C2   C1   121.61  3.000
 2U9  H2   C3   C4   119.63  3.000
 2U9  H2   C3   C2   120.42  3.000
 2U9  C4   C3   C2   119.95  3.000
 2U9  H4   C7   H3   107.75  3.000
 2U9  H4   C7   O    112.16  3.000
 2U9  H3   C7   O    111.68  3.000
 2U9  H4   C7   C8   109.56  3.000
 2U9  H3   C7   C8   109.12  3.000
 2U9  O    C7   C8   106.54  3.000
 2U9  S    C8   N    114.49  3.000
 2U9  N    C8   C7   124.44  3.000
 2U9  S    C8   C7   121.05  3.000
 2U9  N    C9   C11  120.93  3.000
 2U9  C11  C9   C10  123.80  3.000
 2U9  N    C9   C10  115.27  3.000
 2U9  H5   C10  S    121.85  3.000
 2U9  H5   C10  C9   128.36  3.000
 2U9  S    C10  C9   109.79  3.000
 2U9  O1   C11  N1   124.32  3.000
 2U9  O1   C11  C9   121.45  3.000
 2U9  N1   C11  C9   114.23  3.000
 2U9  H6   C12  N1   108.05  3.000
 2U9  H6   C12  C15  109.12  3.000
 2U9  N1   C12  C15  112.31  3.000
 2U9  H6   C12  C13  108.90  3.000
 2U9  C15  C12  C13  106.35  3.000
 2U9  N1   C12  C13  112.03  3.000
 2U9  H8   C13  H7   108.10  3.000
 2U9  H8   C13  C14  110.31  3.000
 2U9  H7   C13  C14  110.85  3.000
 2U9  H8   C13  C12  110.15  3.000
 2U9  H7   C13  C12  111.25  3.000
 2U9  C14  C13  C12  106.20  3.000
 2U9  H10  C14  H9   109.59  3.000
 2U9  H10  C14  S1   108.57  3.000
 2U9  H9   C14  S1   107.38  3.000
 2U9  H10  C14  C13  114.31  3.000
 2U9  H9   C14  C13  111.75  3.000
 2U9  S1   C14  C13  104.87  3.000
 2U9  H12  C15  H11  109.95  3.000
 2U9  H12  C15  S1   109.28  3.000
 2U9  H11  C15  S1   107.51  3.000
 2U9  H12  C15  C12  114.04  3.000
 2U9  H11  C15  C12  110.76  3.000
 2U9  S1   C15  C12  104.98  3.000
 2U9  O2   S1   O3   118.33  3.000
 2U9  O3   S1   C15  109.77  3.000
 2U9  O2   S1   C15  110.44  3.000
 2U9  O3   S1   C14  109.89  3.000
 2U9  O2   S1   C14  110.14  3.000
 2U9  C15  S1   C14   95.98  3.000
 2U9  H13  N1   C12  118.59  3.000
 2U9  H13  N1   C11  117.85  3.000
 2U9  C12  N1   C11  123.37  3.000
 2U9  C9   N    C8   111.17  3.000
 2U9  C10  S    C8    89.28  3.000
 2U9  C5   C4   O    124.23  3.000
 2U9  O    C4   C3   116.21  3.000
 2U9  C5   C4   C3   119.55  3.000
 2U9  H14  C5   C6   118.75  3.000
 2U9  H14  C5   C4   121.74  3.000
 2U9  C6   C5   C4   119.51  3.000
 2U9  H15  C6   C5   118.40  3.000
 2U9  H15  C6   C1   119.67  3.000
 2U9  C5   C6   C1   121.94  3.000
 2U9  H18  C    H17  107.46  3.000
 2U9  H18  C    H16  107.01  3.000
 2U9  H17  C    H16  107.80  3.000
 2U9  H18  C    C1   111.39  3.000
 2U9  H17  C    C1   111.52  3.000
 2U9  H16  C    C1   111.44  3.000
 2U9  C4   O    C7   118.74  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
 2U9  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 2U9  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 2U9  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 2U9  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 2U9  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 2U9  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 2U9  CONST_07  C9   C10  S    C8     0.00   0.0  0
 2U9  CONST_08  C10  C9   N    C8     0.00   0.0  0
 2U9  CONST_09  S    C8   N    C9     0.00   0.0  0
 2U9  CONST_10  N    C8   S    C10    0.00   0.0  0
 2U9  CONST_11  S    C10  C9   N      0.00   0.0  0
 2U9  CONST_12  O    C4   C3   C2   180.00   0.0  0
 2U9  CONST_13  C    C1   C2   C3   180.00   0.0  0
 2U9  CONST_14  C10  S    C8   C7   180.00   0.0  0
 2U9  CONST_15  C9   N    C8   C7   180.00   0.0  0
 2U9  CONST_16  C11  C9   N    C8   180.00   0.0  0
 2U9  CONST_17  S    C10  C9   C11  180.00   0.0  0
 2U9  CONST_18  C6   C5   C4   O    180.00   0.0  0
 2U9  CONST_19  C    C1   C6   C5   180.00   0.0  0
 2U9  CONST_20  H2   C3   C2   C1   180.00   0.0  0
 2U9  CONST_21  H14  C5   C6   C1   180.00   0.0  0
 2U9  CONST_22  H15  C6   C1   C2   180.00   0.0  0
 2U9  CONST_23  H5   C10  S    C8   180.00   0.0  0
 2U9  CONST_24  H1   C2   C3   C4   180.00   0.0  0
 2U9  CONST_25  C12  N1   C11  C9   180.00   0.0  0
 2U9  CONST_26  O1   C11  N1   C12    0.00   0.0  0
 2U9  CONST_27  H13  N1   C11  C9     0.00   0.0  0
 2U9  Var_01    C14  S1   C15  C12   11.91  30.0  1
 2U9  Var_02    S1   C14  C13  C12  -39.36  30.0  1
 2U9  Var_03    C15  S1   C14  C13   15.77  30.0  1
 2U9  Var_04    C5   C4   O    C7     2.07  30.0  3
 2U9  Var_05    N1   C11  C9   C10  177.99  30.0  2
 2U9  Var_06    O    C7   C8   N    171.78  30.0  1
 2U9  Var_07    H16  C    C1   C2    47.90  30.0  2

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
 2U9  chir_01  C12  N1  C15  C13  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
 2U9  plan-1  C7   0.020
 2U9  plan-1  C8   0.020
 2U9  plan-1  C9   0.020
 2U9  plan-1  C10  0.020
 2U9  plan-1  C11  0.020
 2U9  plan-1  N    0.020
 2U9  plan-1  S    0.020
 2U9  plan-1  H5   0.020
 2U9  plan-2  C1   0.020
 2U9  plan-2  C2   0.020
 2U9  plan-2  C3   0.020
 2U9  plan-2  C4   0.020
 2U9  plan-2  C5   0.020
 2U9  plan-2  C6   0.020
 2U9  plan-2  C    0.020
 2U9  plan-2  H1   0.020
 2U9  plan-2  H2   0.020
 2U9  plan-2  H14  0.020
 2U9  plan-2  H15  0.020
 2U9  plan-2  O    0.020
 2U9  plan-3  C9   0.020
 2U9  plan-3  C11  0.020
 2U9  plan-3  C12  0.020
 2U9  plan-3  N1   0.020
 2U9  plan-3  O1   0.020
 2U9  plan-3  H13  0.020

