# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:14:31 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cnc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)nc1
#
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
 E50  E50  2-chloro-5-{[(5-ethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide  ligand  37  23  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E50
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
 E50  N1    N   N     0  -0.410  -5.3022  -1.4046   0.1229
 E50  C2    C   CR6   0   0.242  -4.1931  -0.6769   0.1417
 E50  N3    N   N     0  -0.400  -4.1236   0.6402   0.1990
 E50  C4    C   CR16  0  -0.033  -5.2814   1.2908   0.2339
 E50  C5    C   CR6   0  -0.016  -6.5117   0.6514   0.2144
 E50  C6    C   CR16  0  -0.049  -6.4445  -0.7368   0.1588
 E50  S7    S   S2    0   0.084  -2.7291  -1.6452   0.0861
 E50  C8    C   CH2   0  -0.711  -1.4661  -0.3552   0.1242
 E50  C9    C   C     0   0.398  -0.1140  -1.0148   0.0609
 E50  O10   O   O     0  -0.373  -0.0083  -2.2187   0.0026
 E50  C11   C   CH2   0  -0.508  -7.8105   1.3971   0.2105
 E50  C12   C   CH3   0  -0.654  -8.2560   1.7655  -1.2036
 E50  C13   C   CR6   0   0.029   1.0844  -0.1349   0.0688
 E50  C14   C   CR16  0  -0.274   2.3418  -0.7277  -0.0156
 E50  C15   C   CR6   0  -0.117   3.4867   0.0467  -0.0202
 E50  C16   C   CR6   0  -0.017   3.3836   1.4362   0.0640
 E50  C17   C   CR16  0  -0.177   2.1370   2.0332   0.1516
 E50  C18   C   CR16  0  -0.287   0.9953   1.2508   0.1549
 E50  S19   S   S     0   1.384   5.0638  -0.7809  -0.1078
 E50  O20   O   OS    0  -0.650   5.9125  -0.2795   0.9571
 E50  CL21  CL  CL    0  -0.071   4.7688   2.4496   0.0472
 E50  O22   O   OS    0  -0.641   4.7756  -2.2036  -0.1779
 E50  N23   N   NC2   0  -0.885   5.6664  -0.2286  -1.5268
 E50  H4    H   HCR6  0   0.276  -5.2225   2.3737   0.2847
 E50  H6    H   HCR6  0   0.276  -7.3519  -1.3329   0.1491
 E50  H8    H   HCH2  0   0.322  -1.5919   0.3285  -0.7177
 E50  H8A   H   HCH2  0   0.322  -1.5533   0.2402   1.0354
 E50  H11   H   HCH2  0   0.251  -8.5796   0.7891   0.6911
 E50  H11A  H   HCH2  0   0.251  -7.7124   2.3035   0.8116
 E50  H12   H   HCH3  0   0.229  -7.5186   2.4014  -1.6952
 E50  H12A  H   HCH3  0   0.229  -8.3932   0.8749  -1.8179
 E50  H12B  H   HCH3  0   0.237  -9.2028   2.3056  -1.1809
 E50  H14   H   HCR6  0   0.297   2.4217  -1.8040  -0.0800
 E50  H17   H   HCR6  0   0.304   2.0568   3.1090   0.2162
 E50  H18   H   HCR6  0   0.290   0.0384   1.7501   0.2268
 E50  HN23  H   HNC2  0   0.426   6.6397   0.0468  -1.4751
 E50  HN2A  H   HNC2  0   0.426   5.4706  -0.8263  -2.3211

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
 E50  N1   C6    aromatic  1.324  0.020  1.324
 E50  N1   C2    aromatic  1.327  0.020  1.327
 E50  S7   C2    single    1.756  0.020  1.756
 E50  C2   N3    aromatic  1.320  0.020  1.320
 E50  N3   C4    aromatic  1.329  0.020  1.329
 E50  C5   C4    aromatic  1.387  0.020  1.387
 E50  C4   H4    single    0.930  0.020  1.080
 E50  C6   C5    aromatic  1.391  0.020  1.391
 E50  C5   C11   single    1.498  0.020  1.498
 E50  C6   H6    single    0.930  0.020  1.080
 E50  S7   C8    single    1.806  0.020  1.806
 E50  C8   C9    single    1.506  0.020  1.506
 E50  C8   H8    single    0.970  0.020  1.090
 E50  C8   H8A   single    0.970  0.020  1.090
 E50  O10  C9    double    1.210  0.020  1.210
 E50  C9   C13   single    1.487  0.020  1.487
 E50  C11  C12   single    1.528  0.020  1.528
 E50  C11  H11   single    0.970  0.020  1.090
 E50  C11  H11A  single    0.970  0.020  1.090
 E50  C12  H12   single    0.970  0.020  1.090
 E50  C12  H12A  single    0.970  0.020  1.090
 E50  C12  H12B  single    0.970  0.020  1.090
 E50  C13  C18   aromatic  1.391  0.020  1.391
 E50  C13  C14   aromatic  1.393  0.020  1.393
 E50  C14  C15   aromatic  1.382  0.020  1.382
 E50  C14  H14   single    0.930  0.020  1.080
 E50  C15  C16   aromatic  1.396  0.020  1.396
 E50  C15  S19   single    1.783  0.020  1.783
 E50  C17  C16   aromatic  1.385  0.020  1.385
 E50  C16  CL21  single    1.716  0.020  1.716
 E50  C18  C17   aromatic  1.384  0.020  1.384
 E50  C17  H17   single    0.930  0.020  1.080
 E50  C18  H18   single    0.930  0.020  1.080
 E50  N23  S19   single    1.638  0.020  1.638
 E50  O22  S19   double    1.453  0.020  1.453
 E50  S19  O20   double    1.451  0.020  1.451
 E50  N23  HN23  single    0.890  0.020  1.040
 E50  N23  HN2A  single    0.890  0.020  1.040

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
 E50  C6    N1   C2    116.38  3.000
 E50  S7    C2   N3    120.50  3.000
 E50  N3    C2   N1    126.29  3.000
 E50  S7    C2   N1    113.21  3.000
 E50  C4    N3   C2    116.34  3.000
 E50  H4    C4   C5    120.57  3.000
 E50  H4    C4   N3    116.26  3.000
 E50  C5    C4   N3    123.17  3.000
 E50  C11   C5   C6    122.60  3.000
 E50  C11   C5   C4    122.68  3.000
 E50  C6    C5   C4    114.69  3.000
 E50  H6    C6   C5    120.52  3.000
 E50  H6    C6   N1    116.36  3.000
 E50  C5    C6   N1    123.12  3.000
 E50  C8    S7   C2    100.86  3.000
 E50  H8A   C8   H8    107.03  3.000
 E50  H8A   C8   C9    110.22  3.000
 E50  H8    C8   C9    110.20  3.000
 E50  H8A   C8   S7    110.56  3.000
 E50  H8    C8   S7    110.52  3.000
 E50  C9    C8   S7    108.31  3.000
 E50  C13   C9   O10   121.24  3.000
 E50  C13   C9   C8    117.66  3.000
 E50  O10   C9   C8    121.09  3.000
 E50  H11A  C11  H11   106.44  3.000
 E50  H11A  C11  C12   109.61  3.000
 E50  H11   C11  C12   109.65  3.000
 E50  H11A  C11  C5    109.51  3.000
 E50  H11   C11  C5    109.42  3.000
 E50  C12   C11  C5    112.05  3.000
 E50  H12B  C12  H12A  107.88  3.000
 E50  H12B  C12  H12   107.92  3.000
 E50  H12A  C12  H12   107.90  3.000
 E50  H12B  C12  C11   110.70  3.000
 E50  H12A  C12  C11   111.17  3.000
 E50  H12   C12  C11   111.14  3.000
 E50  C18   C13  C14   119.05  3.000
 E50  C14   C13  C9    118.39  3.000
 E50  C18   C13  C9    122.56  3.000
 E50  H14   C14  C15   119.76  3.000
 E50  H14   C14  C13   119.61  3.000
 E50  C15   C14  C13   120.63  3.000
 E50  S19   C15  C16   122.02  3.000
 E50  S19   C15  C14   118.21  3.000
 E50  C16   C15  C14   119.76  3.000
 E50  CL21  C16  C17   118.20  3.000
 E50  CL21  C16  C15   121.84  3.000
 E50  C17   C16  C15   119.96  3.000
 E50  H17   C17  C18   120.09  3.000
 E50  H17   C17  C16   119.98  3.000
 E50  C18   C17  C16   119.93  3.000
 E50  H18   C18  C17   117.96  3.000
 E50  H18   C18  C13   121.37  3.000
 E50  C17   C18  C13   120.66  3.000
 E50  N23   S19  O22   111.19  3.000
 E50  O22   S19  O20   119.31  3.000
 E50  N23   S19  O20   107.71  3.000
 E50  O20   S19  C15   108.71  3.000
 E50  O22   S19  C15   106.34  3.000
 E50  N23   S19  C15   102.21  3.000
 E50  HN2A  N23  HN23  112.72  3.000
 E50  HN2A  N23  S19   114.15  3.000
 E50  HN23  N23  S19   113.65  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
 E50  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 E50  CONST_02  C4    N3   C2   N1      0.00   0.0  0
 E50  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 E50  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 E50  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 E50  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 E50  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 E50  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 E50  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 E50  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 E50  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 E50  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 E50  CONST_13  C11   C5   C6   N1    180.00   0.0  0
 E50  CONST_14  C11   C5   C4   N3    180.00   0.0  0
 E50  CONST_15  S7    C2   N3   C4    180.00   0.0  0
 E50  CONST_16  S7    C2   N1   C6    180.00   0.0  0
 E50  CONST_17  C17   C18  C13  C9    180.00   0.0  0
 E50  CONST_18  C15   C14  C13  C9    180.00   0.0  0
 E50  CONST_19  S19   C15  C14  C13   180.00   0.0  0
 E50  CONST_20  CL21  C16  C15  C14   180.00   0.0  0
 E50  CONST_21  S19   C15  C16  C17   180.00   0.0  0
 E50  CONST_22  CL21  C16  C17  C18   180.00   0.0  0
 E50  CONST_23  H6    C6   N1   C2    180.00   0.0  0
 E50  CONST_24  H4    C4   N3   C2    180.00   0.0  0
 E50  CONST_25  H17   C17  C18  C13   180.00   0.0  0
 E50  CONST_26  H18   C18  C13  C14   180.00   0.0  0
 E50  CONST_27  H14   C14  C15  C16   180.00   0.0  0
 E50  Var_01    C12   C11  C5   C4     86.91  30.0  2
 E50  Var_02    C18   C13  C9   C8      1.14  30.0  2
 E50  Var_03    N23   S19  C15  C14   117.42  30.0  2
 E50  Var_04    C9    C8   S7   C2   -179.14  30.0  3
 E50  Var_05    C13   C9   C8   S7    179.53  30.0  3
 E50  Var_06    H12   C12  C11  C5    -60.16  30.0  3
 E50  Var_07    HN23  N23  S19  C15   135.30  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
 E50  plan-1  N1    0.020
 E50  plan-1  C2    0.020
 E50  plan-1  N3    0.020
 E50  plan-1  C4    0.020
 E50  plan-1  C5    0.020
 E50  plan-1  C6    0.020
 E50  plan-1  S7    0.020
 E50  plan-1  C11   0.020
 E50  plan-1  H4    0.020
 E50  plan-1  H6    0.020
 E50  plan-2  C9    0.020
 E50  plan-2  C13   0.020
 E50  plan-2  C14   0.020
 E50  plan-2  C15   0.020
 E50  plan-2  C16   0.020
 E50  plan-2  C17   0.020
 E50  plan-2  C18   0.020
 E50  plan-2  S19   0.020
 E50  plan-2  CL21  0.020
 E50  plan-2  H14   0.020
 E50  plan-2  H17   0.020
 E50  plan-2  H18   0.020
 E50  plan-3  C8    0.020
 E50  plan-3  C9    0.020
 E50  plan-3  O10   0.020
 E50  plan-3  C13   0.020

