# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 09:20:09 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Oc2ccc(cc2C#N)[S](=O)(=O)Nc3sccn3)c(c1)c4c[nH]nc4
#
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
 6RJ  6RJ  4-[4-chloranyl-2-(1~{H}-pyrazol-4-yl)phenoxy]-3-cyano-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide  ligand  42  30  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6RJ
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
 6RJ  C4   C   CR6   0  -0.060   0.3441   0.6219  -1.3281
 6RJ  C6   C   CR6   0  -0.210   1.8894   1.1708   0.4065
 6RJ  C13  C   CR15  0  -0.015   5.3068  -2.3578  -0.7025
 6RJ  C20  C   CR16  0  -0.285  -2.4269  -2.2324   0.3744
 6RJ  C21  C   CR16  0  -0.229  -3.3652  -2.8797   1.1596
 6RJ  C16  C   CSP   0   0.073  -0.0170   0.5884  -2.7050
 6RJ  C19  C   CR6   0   0.234  -2.6315  -0.9167  -0.0041
 6RJ  C26  C   CR15  0   0.018  -5.2489   1.6979  -0.3928
 6RJ  C1   C   CR16  0  -0.202   0.9960   0.6969   1.3631
 6RJ  C2   C   CR16  0  -0.320  -0.2242   0.1784   0.9790
 6RJ  C3   C   CR6   0   0.412  -0.5571   0.1345  -0.3717
 6RJ  C5   C   CR16  0  -0.217   1.5722   1.1427  -0.9394
 6RJ  S7   S   S     0   1.368   3.4592   1.7860   0.9239
 6RJ  O8   O   OS    0  -0.622   4.0667   2.4696  -0.2005
 6RJ  O9   O   OS    0  -0.620   3.3172   2.4210   2.2145
 6RJ  N10  N   NC1   0  -0.782   4.3983   0.4405   1.2023
 6RJ  C11  C   CR5   0   0.286   4.7585  -0.4445   0.1999
 6RJ  N12  N   N     0  -0.397   4.8736  -1.7108   0.4214
 6RJ  C14  C   CR15  0  -0.502   5.5078  -1.5778  -1.7897
 6RJ  S15  S   S2    0   0.234   5.1700   0.0647  -1.4028
 6RJ  N17  N   NS    0  -0.231  -0.2944   0.5632  -3.8222
 6RJ  O18  O   O2    0  -0.483  -1.7201  -0.3194  -0.8502
 6RJ  C22  C   CR6   0  -0.019  -4.5007  -2.1840   1.5455
 6RJ  C23  C   CR16  0  -0.289  -4.7033  -0.8687   1.1687
 6RJ  C24  C   CR6   0   0.044  -3.7649  -0.2014   0.3781
 6RJ  C25  C   CR5   0  -0.119  -4.0175   1.1742  -0.0454
 6RJ  N27  N   NR15  0  -0.423  -5.0451   2.9860  -0.6871
 6RJ  N28  N   N     0  -0.260  -3.7787   3.3601  -0.5549
 6RJ  C29  C   CR15  0  -0.095  -3.1398   2.2739  -0.1708
 6RJ  CL   CL  CL    0  -0.117  -5.6885  -2.9726   2.5259
 6RJ  H1   H   HCR5  0   0.281   5.4519  -3.4276  -0.6757
 6RJ  H3   H   HCR6  0   0.292  -3.2104  -3.9064   1.4596
 6RJ  H4   H   HCR5  0   0.298  -6.2226   1.2410  -0.4645
 6RJ  H5   H   HCR6  0   0.312   1.2379   0.7325   2.4170
 6RJ  H6   H   HCR6  0   0.318  -0.9107  -0.1778   1.7347
 6RJ  H7   H   HCR6  0   0.315   2.2483   1.5272  -1.6901
 6RJ  H8   H   HNC1  0   0.442   4.2668   0.0065   2.1111
 6RJ  H9   H   HCR5  0   0.311   5.8157  -1.8676  -2.7812
 6RJ  H10  H   HCR6  0   0.284  -5.5880  -0.3420   1.5005
 6RJ  H11  H   HNR5  0   0.428  -5.7378   3.6535  -0.9879
 6RJ  H12  H   HCR5  0   0.249  -2.0821   2.3256   0.0362
 6RJ  H2   H   HCR6  0   0.297  -1.5412  -2.7606   0.0451

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
 6RJ  C14  C13  aromatic  1.353  0.020  1.353
 6RJ  C14  S15  aromatic  1.721  0.020  1.721
 6RJ  C13  N12  aromatic  1.367  0.020  1.367
 6RJ  N12  C11  aromatic  1.291  0.020  1.291
 6RJ  S15  C11  aromatic  1.731  0.020  1.731
 6RJ  C11  N10  single    1.385  0.020  1.385
 6RJ  N27  C26  aromatic  1.337  0.020  1.337
 6RJ  N27  N28  aromatic  1.327  0.020  1.327
 6RJ  N17  C16  triple    1.151  0.020  1.151
 6RJ  C26  C25  aromatic  1.383  0.020  1.383
 6RJ  C16  C4   single    1.424  0.020  1.424
 6RJ  N10  S7   single    1.664  0.020  1.664
 6RJ  N28  C29  aromatic  1.317  0.020  1.317
 6RJ  C4   C3   aromatic  1.402  0.020  1.402
 6RJ  C4   C5   aromatic  1.389  0.020  1.389
 6RJ  C3   C2   aromatic  1.392  0.020  1.392
 6RJ  C3   O18  single    1.337  0.020  1.337
 6RJ  C5   C6   aromatic  1.383  0.020  1.383
 6RJ  O9   S7   double    1.445  0.020  1.445
 6RJ  C2   C1   aromatic  1.380  0.020  1.380
 6RJ  O18  C19  single    1.380  0.020  1.380
 6RJ  C6   C1   aromatic  1.392  0.020  1.392
 6RJ  C6   S7   single    1.764  0.020  1.764
 6RJ  S7   O8   double    1.449  0.020  1.449
 6RJ  C25  C29  aromatic  1.413  0.020  1.413
 6RJ  C25  C24  single    1.461  0.020  1.461
 6RJ  C19  C24  aromatic  1.394  0.020  1.394
 6RJ  C19  C20  aromatic  1.384  0.020  1.384
 6RJ  C24  C23  aromatic  1.397  0.020  1.397
 6RJ  C20  C21  aromatic  1.384  0.020  1.384
 6RJ  C23  C22  aromatic  1.383  0.020  1.383
 6RJ  C21  C22  aromatic  1.386  0.020  1.386
 6RJ  C22  CL   single    1.730  0.020  1.730
 6RJ  C13  H1   single    0.930  0.020  1.080
 6RJ  C20  H2   single    0.930  0.020  1.080
 6RJ  C21  H3   single    0.930  0.020  1.080
 6RJ  C26  H4   single    0.930  0.020  1.080
 6RJ  C1   H5   single    0.930  0.020  1.080
 6RJ  C2   H6   single    0.930  0.020  1.080
 6RJ  C5   H7   single    0.930  0.020  1.080
 6RJ  N10  H8   single    0.890  0.020  1.040
 6RJ  C14  H9   single    0.930  0.020  1.080
 6RJ  C23  H10  single    0.930  0.020  1.080
 6RJ  N27  H11  single    0.860  0.020  1.020
 6RJ  C29  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
 6RJ  C5   C4   C3   120.52  3.000
 6RJ  C5   C4   C16  120.23  3.000
 6RJ  C3   C4   C16  119.25  3.000
 6RJ  S7   C6   C5   119.78  3.000
 6RJ  S7   C6   C1   119.24  3.000
 6RJ  C5   C6   C1   120.97  3.000
 6RJ  H1   C13  C14  124.82  3.000
 6RJ  H1   C13  N12  119.40  3.000
 6RJ  C14  C13  N12  115.77  3.000
 6RJ  H2   C20  C19  120.10  3.000
 6RJ  H2   C20  C21  119.93  3.000
 6RJ  C19  C20  C21  119.96  3.000
 6RJ  H3   C21  C22  121.11  3.000
 6RJ  H3   C21  C20  120.31  3.000
 6RJ  C22  C21  C20  118.58  3.000
 6RJ  N17  C16  C4   180.00  3.000
 6RJ  C24  C19  O18  118.90  3.000
 6RJ  C24  C19  C20  122.21  3.000
 6RJ  O18  C19  C20  118.79  3.000
 6RJ  H4   C26  N27  122.11  3.000
 6RJ  H4   C26  C25  131.35  3.000
 6RJ  N27  C26  C25  106.53  3.000
 6RJ  H5   C1   C2   118.76  3.000
 6RJ  H5   C1   C6   120.98  3.000
 6RJ  C2   C1   C6   120.27  3.000
 6RJ  H6   C2   C3   121.06  3.000
 6RJ  H6   C2   C1   119.37  3.000
 6RJ  C3   C2   C1   119.56  3.000
 6RJ  O18  C3   C2   124.48  3.000
 6RJ  O18  C3   C4   115.67  3.000
 6RJ  C2   C3   C4   119.83  3.000
 6RJ  H7   C5   C6   121.68  3.000
 6RJ  H7   C5   C4   119.46  3.000
 6RJ  C6   C5   C4   118.85  3.000
 6RJ  N10  S7   O9   105.15  3.000
 6RJ  O9   S7   O8   121.78  3.000
 6RJ  N10  S7   O8   105.93  3.000
 6RJ  O8   S7   C6   108.06  3.000
 6RJ  O9   S7   C6   109.13  3.000
 6RJ  N10  S7   C6   105.63  3.000
 6RJ  H8   N10  C11  114.10  3.000
 6RJ  H8   N10  S7   114.96  3.000
 6RJ  C11  N10  S7   122.84  3.000
 6RJ  S15  C11  N12  115.23  3.000
 6RJ  S15  C11  N10  122.95  3.000
 6RJ  N12  C11  N10  121.74  3.000
 6RJ  C11  N12  C13  110.58  3.000
 6RJ  H9   C14  S15  121.29  3.000
 6RJ  H9   C14  C13  128.80  3.000
 6RJ  S15  C14  C13  109.90  3.000
 6RJ  C14  S15  C11   88.51  3.000
 6RJ  C3   O18  C19  120.14  3.000
 6RJ  CL   C22  C23  119.15  3.000
 6RJ  CL   C22  C21  119.42  3.000
 6RJ  C23  C22  C21  121.43  3.000
 6RJ  H10  C23  C24  119.37  3.000
 6RJ  H10  C23  C22  119.96  3.000
 6RJ  C24  C23  C22  120.67  3.000
 6RJ  C25  C24  C23  119.85  3.000
 6RJ  C23  C24  C19  117.15  3.000
 6RJ  C25  C24  C19  122.97  3.000
 6RJ  C29  C25  C24  130.63  3.000
 6RJ  C24  C25  C26  125.69  3.000
 6RJ  C29  C25  C26  103.66  3.000
 6RJ  H11  N27  N28  119.93  3.000
 6RJ  H11  N27  C26  126.79  3.000
 6RJ  N28  N27  C26  113.28  3.000
 6RJ  C29  N28  N27  105.03  3.000
 6RJ  H12  C29  N28  119.46  3.000
 6RJ  H12  C29  C25  129.01  3.000
 6RJ  N28  C29  C25  111.50  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
 6RJ  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 6RJ  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 6RJ  CONST_03  C3   C4   C5   C6     0.00   0.0  0
 6RJ  CONST_04  C3   C2   C1   C6     0.00   0.0  0
 6RJ  CONST_05  C11  S15  C14  C13    0.00   0.0  0
 6RJ  CONST_06  S15  C11  N12  C13    0.00   0.0  0
 6RJ  CONST_07  C25  C24  C19  C20  180.00   0.0  0
 6RJ  CONST_08  C23  C24  C19  C20    0.00   0.0  0
 6RJ  CONST_09  C23  C22  C21  C20    0.00   0.0  0
 6RJ  CONST_10  C24  C19  C20  C21    0.00   0.0  0
 6RJ  CONST_11  C24  C23  C22  C21    0.00   0.0  0
 6RJ  CONST_14  C22  C23  C24  C19    0.00   0.0  0
 6RJ  CONST_15  C22  C21  C20  C19    0.00   0.0  0
 6RJ  CONST_16  C29  N28  N27  C26    0.00   0.0  0
 6RJ  CONST_17  N28  C29  C25  C26    0.00   0.0  0
 6RJ  CONST_19  C5   C4   C3   C2     0.00   0.0  0
 6RJ  CONST_20  C5   C6   C1   C2     0.00   0.0  0
 6RJ  CONST_21  C14  C13  N12  C11    0.00   0.0  0
 6RJ  CONST_22  S15  C14  C13  N12    0.00   0.0  0
 6RJ  CONST_23  C14  S15  C11  N12    0.00   0.0  0
 6RJ  CONST_24  C25  C24  C23  C22  180.00   0.0  0
 6RJ  CONST_26  N27  C26  C25  C24  180.00   0.0  0
 6RJ  CONST_27  N28  C29  C25  C24  180.00   0.0  0
 6RJ  CONST_28  N28  N27  C26  C25    0.00   0.0  0
 6RJ  CONST_29  N27  N28  C29  C25    0.00   0.0  0
 6RJ  CONST_30  C29  C25  C26  N27    0.00   0.0  0
 6RJ  CONST_31  S7   C6   C5   C4   180.00   0.0  0
 6RJ  CONST_32  C16  C4   C5   C6   180.00   0.0  0
 6RJ  CONST_33  N10  C11  N12  C13  180.00   0.0  0
 6RJ  CONST_34  CL   C22  C21  C20  180.00   0.0  0
 6RJ  CONST_35  O18  C19  C20  C21  180.00   0.0  0
 6RJ  CONST_36  C2   C3   C4   C16  180.00   0.0  0
 6RJ  CONST_37  O18  C3   C2   C1   180.00   0.0  0
 6RJ  CONST_38  S7   C6   C1   C2   180.00   0.0  0
 6RJ  CONST_39  O18  C3   C4   C5   180.00   0.0  0
 6RJ  CONST_40  C14  S15  C11  N10  180.00   0.0  0
 6RJ  CONST_41  C25  C24  C19  O18    0.00   0.0  0
 6RJ  CONST_42  C23  C24  C19  O18  180.00   0.0  0
 6RJ  CONST_43  CL   C22  C23  C24  180.00   0.0  0
 6RJ  CONST_44  H6   C2   C3   C4   180.00   0.0  0
 6RJ  CONST_45  H10  C23  C22  C21  180.00   0.0  0
 6RJ  CONST_46  H3   C21  C20  C19  180.00   0.0  0
 6RJ  CONST_47  H12  C29  C25  C26  180.00   0.0  0
 6RJ  CONST_48  H7   C5   C6   C1   180.00   0.0  0
 6RJ  CONST_49  H5   C1   C2   C3   180.00   0.0  0
 6RJ  CONST_50  H1   C13  N12  C11  180.00   0.0  0
 6RJ  CONST_51  H9   C14  S15  C11  180.00   0.0  0
 6RJ  CONST_52  H2   C20  C21  C22  180.00   0.0  0
 6RJ  CONST_53  H4   C26  C25  C24    0.00   0.0  0
 6RJ  CONST_54  H11  N27  C26  C25  180.00   0.0  0
 6RJ  CONST_57  H8   N10  C11  N12    0.00   0.0  0
 6RJ  Var_01    C2   C3   O18  C19   -6.87  30.0  2
 6RJ  Var_02    C24  C19  O18  C3   104.72  30.0  2
 6RJ  Var_03    C11  N10  S7   C6    64.38  30.0  2
 6RJ  Var_04    N10  S7   C6   C1    79.05  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
 6RJ  plan-1  C13  0.020
 6RJ  plan-1  N10  0.020
 6RJ  plan-1  C11  0.020
 6RJ  plan-1  N12  0.020
 6RJ  plan-1  C14  0.020
 6RJ  plan-1  S15  0.020
 6RJ  plan-1  H1   0.020
 6RJ  plan-1  H9   0.020
 6RJ  plan-2  C26  0.020
 6RJ  plan-2  C24  0.020
 6RJ  plan-2  C25  0.020
 6RJ  plan-2  N27  0.020
 6RJ  plan-2  N28  0.020
 6RJ  plan-2  C29  0.020
 6RJ  plan-2  H4   0.020
 6RJ  plan-2  H11  0.020
 6RJ  plan-2  H12  0.020
 6RJ  plan-3  C4   0.020
 6RJ  plan-3  C6   0.020
 6RJ  plan-3  C16  0.020
 6RJ  plan-3  C1   0.020
 6RJ  plan-3  C2   0.020
 6RJ  plan-3  C3   0.020
 6RJ  plan-3  C5   0.020
 6RJ  plan-3  S7   0.020
 6RJ  plan-3  N17  0.020
 6RJ  plan-3  O18  0.020
 6RJ  plan-3  H5   0.020
 6RJ  plan-3  H6   0.020
 6RJ  plan-3  H7   0.020
 6RJ  plan-4  C20  0.020
 6RJ  plan-4  C21  0.020
 6RJ  plan-4  C19  0.020
 6RJ  plan-4  O18  0.020
 6RJ  plan-4  C22  0.020
 6RJ  plan-4  C23  0.020
 6RJ  plan-4  C24  0.020
 6RJ  plan-4  C25  0.020
 6RJ  plan-4  CL   0.020
 6RJ  plan-4  H3   0.020
 6RJ  plan-4  H10  0.020
 6RJ  plan-4  H2   0.020
 6RJ  plan-5  S7   0.020
 6RJ  plan-5  N10  0.020
 6RJ  plan-5  C11  0.020
 6RJ  plan-5  H8   0.020

