# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:59:21 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
#
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
 E49  E49  2-chloro-5-{[(4,6-dimethylpyrimidin-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_E49
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
 E49  N1    N   N     0  -0.440  -5.4782  -1.0457  -0.0629
 E49  C2    C   CR6   0   0.221  -4.3367  -0.3738  -0.0744
 E49  N3    N   N     0  -0.429  -4.1799   0.9347  -0.0367
 E49  C4    C   CR6   0   0.302  -5.2933   1.6689   0.0256
 E49  C5    C   CR16  0  -0.399  -6.5410   1.0643   0.0465
 E49  C6    C   CR6   0   0.285  -6.5943  -0.3244  -0.0028
 E49  S7    S   S2    0   0.080  -2.9299  -1.4255  -0.1401
 E49  C8    C   CH2   0  -0.709  -1.5925  -0.2116  -0.1409
 E49  C9    C   C     0   0.398  -0.2808  -0.9491  -0.1100
 E49  O10   O   O     0  -0.372  -0.2414  -2.1582  -0.0970
 E49  C11   C   CH3   0  -0.720  -5.1292   3.1521   0.0584
 E49  C12   C   CH3   0  -0.720  -7.8894  -1.0674   0.0156
 E49  C13   C   CR6   0   0.029   0.9665  -0.1385  -0.0905
 E49  C14   C   CR16  0  -0.271   2.1862  -0.8038   0.0035
 E49  C15   C   CR6   0  -0.116   3.3745  -0.0967   0.0257
 E49  C16   C   CR6   0  -0.028   3.3486   1.2959  -0.0552
 E49  C17   C   CR16  0  -0.172   2.1414   1.9660  -0.1515
 E49  C18   C   CR16  0  -0.287   0.9563   1.2506  -0.1624
 E49  S19   S   S     0   1.373   4.8972  -1.0152   0.2155
 E49  O20   O   OS    0  -0.644   5.6256  -0.4300   1.3234
 E49  O22   O   OS    0  -0.642   4.5283  -2.4179   0.2450
 E49  N23   N   NC2   0  -0.876   5.7940  -0.7931  -1.1300
 E49  H5    H   HCR6  0   0.273  -7.4447   1.6552   0.1005
 E49  H8    H   HCH2  0   0.322  -1.6504   0.4225  -1.0281
 E49  H8A   H   HCH2  0   0.323  -1.6739   0.4463   0.7265
 E49  H11   H   HCH3  0   0.265  -4.7814   3.5119  -0.9114
 E49  H11A  H   HCH3  0   0.252  -6.0653   3.6552   0.2910
 E49  H11B  H   HCH3  0   0.260  -4.3811   3.4391   0.7969
 E49  H12   H   HCH3  0   0.263  -7.9446  -1.7082   0.8967
 E49  H12A  H   HCH3  0   0.251  -8.7417  -0.3917   0.0269
 E49  H12B  H   HCH3  0   0.262  -7.9683  -1.7138  -0.8591
 E49  H14   H   HCR6  0   0.299   2.2017  -1.8832   0.0621
 E49  H17   H   HCR6  0   0.306   2.1250   3.0446  -0.2162
 E49  H18   H   HCR6  0   0.293   0.0298   1.8040  -0.2358
 E49  HN23  H   HNC2  0   0.417   6.1696   0.1390  -1.2556
 E49  HN2A  H   HNC2  0   0.426   5.3876  -1.1684  -1.9791
 E49  CL21  CL  CL    0  -0.075   4.7969   2.2243  -0.0653

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
 E49  N1   C6    aromatic  1.330  0.020  1.330
 E49  N1   C2    aromatic  1.325  0.020  1.325
 E49  C2   N3    aromatic  1.318  0.020  1.318
 E49  N3   C4    aromatic  1.335  0.020  1.335
 E49  C4   C11   single    1.493  0.020  1.493
 E49  C5   C4    aromatic  1.387  0.020  1.387
 E49  C6   C5    aromatic  1.391  0.020  1.391
 E49  S7   C2    single    1.758  0.020  1.758
 E49  S7   C8    single    1.806  0.020  1.806
 E49  C8   C9    single    1.505  0.020  1.505
 E49  C9   C13   single    1.488  0.020  1.488
 E49  O10  C9    double    1.210  0.020  1.210
 E49  C12  C6    single    1.493  0.020  1.493
 E49  C13  C18   aromatic  1.391  0.020  1.391
 E49  C13  C14   aromatic  1.393  0.020  1.393
 E49  C14  C15   aromatic  1.383  0.020  1.383
 E49  C15  C16   aromatic  1.395  0.020  1.395
 E49  C15  S19   single    1.788  0.020  1.788
 E49  C17  C16   aromatic  1.384  0.020  1.384
 E49  C18  C17   aromatic  1.384  0.020  1.384
 E49  S19  O20   double    1.449  0.020  1.449
 E49  S19  O22   double    1.451  0.020  1.451
 E49  N23  S19   single    1.632  0.020  1.632
 E49  C5   H5    single    0.930  0.020  1.080
 E49  C8   H8    single    0.970  0.020  1.090
 E49  C8   H8A   single    0.970  0.020  1.090
 E49  C11  H11   single    0.970  0.020  1.090
 E49  C11  H11A  single    0.970  0.020  1.090
 E49  C11  H11B  single    0.970  0.020  1.090
 E49  C12  H12   single    0.970  0.020  1.090
 E49  C12  H12A  single    0.970  0.020  1.090
 E49  C12  H12B  single    0.970  0.020  1.090
 E49  C14  H14   single    0.930  0.020  1.080
 E49  C17  H17   single    0.930  0.020  1.080
 E49  C18  H18   single    0.930  0.020  1.080
 E49  N23  HN23  single    0.890  0.020  1.040
 E49  N23  HN2A  single    0.890  0.020  1.040
 E49  C16  CL21  single    1.720  0.020  1.720

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
 E49  C6    N1   C2    116.64  3.000
 E49  S7    C2   N3    119.99  3.000
 E49  S7    C2   N1    112.73  3.000
 E49  N3    C2   N1    127.28  3.000
 E49  C4    N3   C2    116.61  3.000
 E49  C11   C4   C5    122.13  3.000
 E49  C5    C4   N3    120.75  3.000
 E49  C11   C4   N3    117.11  3.000
 E49  H5    C5   C6    121.03  3.000
 E49  H5    C5   C4    120.97  3.000
 E49  C6    C5   C4    117.99  3.000
 E49  C12   C6   C5    121.99  3.000
 E49  C12   C6   N1    117.28  3.000
 E49  C5    C6   N1    120.73  3.000
 E49  C8    S7   C2    100.98  3.000
 E49  H8A   C8   H8    106.95  3.000
 E49  H8A   C8   C9    110.12  3.000
 E49  H8    C8   C9    110.33  3.000
 E49  H8A   C8   S7    110.45  3.000
 E49  H8    C8   S7    110.57  3.000
 E49  C9    C8   S7    108.42  3.000
 E49  C13   C9   O10   121.14  3.000
 E49  O10   C9   C8    121.22  3.000
 E49  C13   C9   C8    117.64  3.000
 E49  H11B  C11  H11A  108.91  3.000
 E49  H11B  C11  H11   107.25  3.000
 E49  H11A  C11  H11   108.16  3.000
 E49  H11B  C11  C4    110.62  3.000
 E49  H11A  C11  C4    111.70  3.000
 E49  H11   C11  C4    110.07  3.000
 E49  H12B  C12  H12A  108.65  3.000
 E49  H12B  C12  H12   107.22  3.000
 E49  H12A  C12  H12   108.47  3.000
 E49  H12B  C12  C6    110.36  3.000
 E49  H12A  C12  C6    111.75  3.000
 E49  H12   C12  C6    110.25  3.000
 E49  C18   C13  C14   119.15  3.000
 E49  C14   C13  C9    118.35  3.000
 E49  C18   C13  C9    122.50  3.000
 E49  H14   C14  C15   119.82  3.000
 E49  H14   C14  C13   119.55  3.000
 E49  C15   C14  C13   120.63  3.000
 E49  S19   C15  C16   122.32  3.000
 E49  S19   C15  C14   118.08  3.000
 E49  C16   C15  C14   119.56  3.000
 E49  CL21  C16  C17   118.20  3.000
 E49  CL21  C16  C15   121.56  3.000
 E49  C17   C16  C15   120.23  3.000
 E49  H17   C17  C18   120.16  3.000
 E49  H17   C17  C16   120.04  3.000
 E49  C18   C17  C16   119.80  3.000
 E49  H18   C18  C17   117.99  3.000
 E49  H18   C18  C13   121.39  3.000
 E49  C17   C18  C13   120.62  3.000
 E49  N23   S19  O22   106.74  3.000
 E49  N23   S19  O20   107.40  3.000
 E49  O22   S19  O20   120.18  3.000
 E49  N23   S19  C15   108.09  3.000
 E49  O22   S19  C15   106.39  3.000
 E49  O20   S19  C15   107.56  3.000
 E49  HN2A  N23  HN23  112.68  3.000
 E49  HN2A  N23  S19   114.83  3.000
 E49  HN23  N23  S19   115.55  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
 E49  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 E49  CONST_02  C4    N3   C2   N1      0.00   0.0  0
 E49  CONST_03  C5    C6   N1   C2      0.00   0.0  0
 E49  CONST_04  C5    C4   N3   C2      0.00   0.0  0
 E49  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 E49  CONST_06  C6    C5   C4   N3      0.00   0.0  0
 E49  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 E49  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 E49  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 E49  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 E49  CONST_11  C18   C13  C14  C15     0.00   0.0  0
 E49  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 E49  CONST_13  C12   C6   N1   C2    180.00   0.0  0
 E49  CONST_14  C11   C4   N3   C2    180.00   0.0  0
 E49  CONST_15  S7    C2   N3   C4    180.00   0.0  0
 E49  CONST_16  C12   C6   C5   C4    180.00   0.0  0
 E49  CONST_17  S7    C2   N1   C6    180.00   0.0  0
 E49  CONST_18  C11   C4   C5   C6    180.00   0.0  0
 E49  CONST_19  C17   C18  C13  C9    180.00   0.0  0
 E49  CONST_20  C15   C14  C13  C9    180.00   0.0  0
 E49  CONST_21  S19   C15  C14  C13   180.00   0.0  0
 E49  CONST_22  CL21  C16  C15  C14   180.00   0.0  0
 E49  CONST_23  S19   C15  C16  C17   180.00   0.0  0
 E49  CONST_24  CL21  C16  C17  C18   180.00   0.0  0
 E49  CONST_25  H5    C5   C6   N1    180.00   0.0  0
 E49  CONST_26  H17   C17  C18  C13   180.00   0.0  0
 E49  CONST_27  H18   C18  C13  C14   180.00   0.0  0
 E49  CONST_28  H14   C14  C15  C16   180.00   0.0  0
 E49  Var_01    C18   C13  C9   C8     -3.06  30.0  2
 E49  Var_02    O20   S19  C15  C14  -127.20  30.0  2
 E49  Var_03    H12   C12  C6   N1     61.48  30.0  2
 E49  Var_04    H11   C11  C4   N3     70.27  30.0  2
 E49  Var_05    C9    C8   S7   C2    176.58  30.0  3
 E49  Var_06    C13   C9   C8   S7   -179.35  30.0  3
 E49  Var_07    HN23  N23  S19  C15    69.24  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
 E49  plan-1  N1    0.020
 E49  plan-1  C2    0.020
 E49  plan-1  N3    0.020
 E49  plan-1  C4    0.020
 E49  plan-1  C5    0.020
 E49  plan-1  C6    0.020
 E49  plan-1  S7    0.020
 E49  plan-1  C11   0.020
 E49  plan-1  C12   0.020
 E49  plan-1  H5    0.020
 E49  plan-2  C9    0.020
 E49  plan-2  C13   0.020
 E49  plan-2  C14   0.020
 E49  plan-2  C15   0.020
 E49  plan-2  C16   0.020
 E49  plan-2  C17   0.020
 E49  plan-2  C18   0.020
 E49  plan-2  S19   0.020
 E49  plan-2  H14   0.020
 E49  plan-2  H17   0.020
 E49  plan-2  H18   0.020
 E49  plan-2  CL21  0.020
 E49  plan-3  C8    0.020
 E49  plan-3  C9    0.020
 E49  plan-3  O10   0.020
 E49  plan-3  C13   0.020

