# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:18:01 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1nccn1Cc2cscn2
#
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
 J4Q  J4Q  4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole  ligand  24  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J4Q
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
 J4Q  N1   N  N     0  -0.397  -2.3250   1.2589   0.8661
 J4Q  N3   N  N     0  -0.364   2.3654   1.4382  -0.1355
 J4Q  C4   C  CR15  0  -0.073  -0.7412   2.4075  -0.2077
 J4Q  C5   C  CH2   0  -0.423   0.4326   0.5618  -1.3939
 J4Q  C6   C  CR5   0   0.344   1.7045   0.3516  -0.6363
 J4Q  C7   C  CR15  0  -0.520   2.2957  -0.8470  -0.3910
 J4Q  C8   C  CR15  0  -0.222   3.4418   1.0820   0.4838
 J4Q  C1   C  CH3   0  -0.789  -2.9774  -1.4261  -1.3870
 J4Q  S1   S  S     0   1.195  -1.9721  -1.2784   0.0690
 J4Q  O1   O  OS    0  -0.650  -2.7869  -1.5761   1.2365
 J4Q  O2   O  OS    0  -0.654  -0.7336  -2.0208  -0.1435
 J4Q  C2   C  CR5   0   0.230  -1.5939   0.4462   0.1507
 J4Q  C3   C  CR15  0  -0.204  -1.7988   2.4910   0.6582
 J4Q  N2   N  NR5   0  -0.413  -0.6213   1.0944  -0.5382
 J4Q  S2   S  S2    0   0.228   3.7374  -0.6106   0.4974
 J4Q  H2   H  HCR5  0   0.308  -0.0761   3.1554  -0.6052
 J4Q  H3   H  HCH2  0   0.306   0.5875   1.2865  -2.1922
 J4Q  H4   H  HCH2  0   0.295   0.1001  -0.3607  -1.8593
 J4Q  H6   H  HCR5  0   0.311   1.9591  -1.8298  -0.6772
 J4Q  H8   H  HCR5  0   0.305   4.1255   1.7717   0.9587
 J4Q  H10  H  HCH3  0   0.302  -3.8630  -0.8047  -1.2760
 J4Q  H11  H  HCH3  0   0.296  -2.4052  -1.1205  -2.2604
 J4Q  H12  H  HCH3  0   0.318  -3.2622  -2.4740  -1.4787
 J4Q  H13  H  HCR5  0   0.269  -2.1991   3.3722   1.1336

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
 J4Q  N1  C2   aromatic  1.306  0.020  1.306
 J4Q  N1  C3   aromatic  1.356  0.020  1.356
 J4Q  N3  C8   aromatic  1.292  0.020  1.292
 J4Q  C4  C3   aromatic  1.369  0.020  1.369
 J4Q  C4  N2   aromatic  1.359  0.020  1.359
 J4Q  C5  C6   single    1.495  0.020  1.495
 J4Q  C5  N2   single    1.458  0.020  1.458
 J4Q  C6  C7   aromatic  1.359  0.020  1.359
 J4Q  C7  S2   aromatic  1.710  0.020  1.710
 J4Q  C8  S2   aromatic  1.718  0.020  1.718
 J4Q  C1  S1   single    1.775  0.020  1.775
 J4Q  S1  O1   double    1.455  0.020  1.455
 J4Q  S1  O2   double    1.459  0.020  1.459
 J4Q  S1  C2   single    1.768  0.020  1.768
 J4Q  C2  N2   aromatic  1.357  0.020  1.357
 J4Q  C4  H2   single    0.930  0.020  1.080
 J4Q  C5  H3   single    0.970  0.020  1.090
 J4Q  C5  H4   single    0.970  0.020  1.090
 J4Q  C7  H6   single    0.930  0.020  1.080
 J4Q  C8  H8   single    0.930  0.020  1.080
 J4Q  C1  H10  single    0.970  0.020  1.090
 J4Q  C1  H11  single    0.970  0.020  1.090
 J4Q  C1  H12  single    0.970  0.020  1.090
 J4Q  C3  H13  single    0.930  0.020  1.080
 J4Q  N3  C6   aromatic  1.367  0.020  1.367

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
 J4Q  C3   N1  C2   105.32  3.000
 J4Q  C8   N3  C6   111.05  3.000
 J4Q  H2   C4  N2   121.78  3.000
 J4Q  H2   C4  C3   131.91  3.000
 J4Q  N2   C4  C3   106.31  3.000
 J4Q  H4   C5  H3   107.14  3.000
 J4Q  H4   C5  N2   109.91  3.000
 J4Q  H3   C5  N2   106.85  3.000
 J4Q  H4   C5  C6   111.00  3.000
 J4Q  H3   C5  C6   110.11  3.000
 J4Q  N2   C5  C6   111.64  3.000
 J4Q  C7   C6  C5   125.84  3.000
 J4Q  C7   C6  N3   115.14  3.000
 J4Q  C5   C6  N3   119.02  3.000
 J4Q  H6   C7  S2   121.83  3.000
 J4Q  H6   C7  C6   128.37  3.000
 J4Q  S2   C7  C6   109.80  3.000
 J4Q  H8   C8  S2   121.08  3.000
 J4Q  H8   C8  N3   124.17  3.000
 J4Q  S2   C8  N3   114.76  3.000
 J4Q  H12  C1  H11  109.87  3.000
 J4Q  H12  C1  H10  110.20  3.000
 J4Q  H11  C1  H10  110.47  3.000
 J4Q  H12  C1  S1   107.27  3.000
 J4Q  H11  C1  S1   109.71  3.000
 J4Q  H10  C1  S1   109.26  3.000
 J4Q  C2   S1  O2   108.75  3.000
 J4Q  C2   S1  O1   106.41  3.000
 J4Q  O2   S1  O1   119.22  3.000
 J4Q  C2   S1  C1   103.90  3.000
 J4Q  O2   S1  C1   108.59  3.000
 J4Q  O1   S1  C1   108.90  3.000
 J4Q  N2   C2  S1   126.59  3.000
 J4Q  N2   C2  N1   112.46  3.000
 J4Q  S1   C2  N1   120.84  3.000
 J4Q  H13  C3  C4   127.98  3.000
 J4Q  H13  C3  N1   122.07  3.000
 J4Q  C4   C3  N1   109.95  3.000
 J4Q  C2   N2  C5   129.91  3.000
 J4Q  C2   N2  C4   105.95  3.000
 J4Q  C5   N2  C4   124.00  3.000
 J4Q  C8   S2  C7    89.26  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
 J4Q  CONST_01  C4   N2  C2  N1    0.00   0.0  0
 J4Q  CONST_02  N2   C4  C3  N1    0.00   0.0  0
 J4Q  CONST_03  C7   S2  C8  N3    0.00   0.0  0
 J4Q  CONST_04  S2   C7  C6  N3    0.00   0.0  0
 J4Q  CONST_05  C2   N1  C3  C4    0.00   0.0  0
 J4Q  CONST_06  C8   S2  C7  C6    0.00   0.0  0
 J4Q  CONST_07  S2   C8  N3  C6    0.00   0.0  0
 J4Q  CONST_08  C8   N3  C6  C7    0.00   0.0  0
 J4Q  CONST_09  C3   C4  N2  C2    0.00   0.0  0
 J4Q  CONST_10  N2   C2  N1  C3    0.00   0.0  0
 J4Q  CONST_11  C5   N2  C2  N1  180.00   0.0  0
 J4Q  CONST_12  S1   C2  N2  C4  180.00   0.0  0
 J4Q  CONST_13  S2   C7  C6  C5  180.00   0.0  0
 J4Q  CONST_14  C8   N3  C6  C5  180.00   0.0  0
 J4Q  CONST_15  C3   C4  N2  C5  180.00   0.0  0
 J4Q  CONST_16  C3   N1  C2  S1  180.00   0.0  0
 J4Q  CONST_17  H2   C4  C3  N1  180.00   0.0  0
 J4Q  CONST_18  H6   C7  C6  N3  180.00   0.0  0
 J4Q  CONST_19  H8   C8  N3  C6  180.00   0.0  0
 J4Q  CONST_20  H13  C3  N1  C2  180.00   0.0  0
 J4Q  Var_01    N2   C5  C6  N3  -65.68  30.0  1
 J4Q  Var_02    C6   C5  N2  C4   81.15  30.0  2
 J4Q  Var_03    C1   S1  C2  N1   94.18  30.0  1
 J4Q  Var_04    H10  C1  S1  C2  -59.34  30.0  3

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
 J4Q  plan-1  N1   0.020
 J4Q  plan-1  C4   0.020
 J4Q  plan-1  C5   0.020
 J4Q  plan-1  S1   0.020
 J4Q  plan-1  C2   0.020
 J4Q  plan-1  C3   0.020
 J4Q  plan-1  N2   0.020
 J4Q  plan-1  H2   0.020
 J4Q  plan-1  H13  0.020
 J4Q  plan-2  N3   0.020
 J4Q  plan-2  C5   0.020
 J4Q  plan-2  C6   0.020
 J4Q  plan-2  C7   0.020
 J4Q  plan-2  C8   0.020
 J4Q  plan-2  S2   0.020
 J4Q  plan-2  H6   0.020
 J4Q  plan-2  H8   0.020

