# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:34:50 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[S](=O)(=O)c1ccc(CC(=O)Nc2sc(c3ccccc3)c(n2)c4cc(Cl)ccc4Cl)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
 43V  43V  N-[4-(2,5-dichlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-2-[4-(ethylsulfonyl)phenyl]acetamide  ligand  54  34  .  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_43V
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
 43V  N1   N   NH1   0  -0.703   0.3608   1.5203   0.0104
 43V  C4   C   CR16  0  -0.218   5.7527   0.4277  -1.4357
 43V  C5   C   CR16  0  -0.278   4.5436   1.0807  -1.2574
 43V  C6   C   CR6   0   0.154   4.0404   1.3110   0.0191
 43V  C7   C   CH2   0  -0.700   2.7236   2.0043   0.1977
 43V  C8   C   C     0   0.585   1.5840   1.0209   0.3339
 43V  C10  C   CR5   0   0.357  -2.9684   0.4580  -0.0105
 43V  C13  C   CR16  0  -0.312  -3.0279  -3.2191   0.4432
 43V  C15  C   CR16  0  -0.263  -5.0210  -4.1409   1.4274
 43V  C17  C   CR16  0  -0.298  -4.6445  -1.7640   1.4680
 43V  C20  C   CR6   0  -0.015  -6.2913   0.5194  -1.7443
 43V  C21  C   CR16  0  -0.227  -6.9524   1.5531  -1.1003
 43V  C22  C   CR16  0  -0.202  -6.3063   2.2356  -0.0827
 43V  C24  C   CR16  0  -0.283   4.7643   0.8732   1.1239
 43V  C1   C   CH3   0  -0.672  10.6205  -0.0274  -0.6746
 43V  C2   C   CH2   0  -0.589   9.2143   0.5127  -0.4780
 43V  O1   O   OS    0  -0.672   8.0443  -1.4060  -1.8737
 43V  O2   O   OS    0  -0.672   8.2411  -1.6900   0.6166
 43V  C3   C   CR6   0  -0.189   6.4579   0.0024  -0.3192
 43V  C25  C   CR16  0  -0.219   5.9740   0.2182   0.9640
 43V  O3   O   O     0  -0.438   1.7171  -0.1199   0.7286
 43V  C9   C   CR5   0   0.297  -0.8144   0.8198   0.1203
 43V  N2   N   N     0  -0.414  -1.9499   1.3501  -0.1930
 43V  S2   S   S2    0   0.258  -0.8851  -0.8153   0.6741
 43V  C11  C   CR5   0  -0.291  -2.6064  -0.7701   0.4573
 43V  C12  C   CR6   0   0.072  -3.4355  -1.9290   0.7884
 43V  C16  C   CR16  0  -0.236  -5.4322  -2.8612   1.7786
 43V  C14  C   CR16  0  -0.237  -3.8140  -4.3159   0.7637
 43V  C18  C   CR6   0   0.079  -4.3418   0.8499  -0.3725
 43V  C19  C   CR16  0  -0.255  -5.0003   0.1680  -1.3917
 43V  C23  C   CR6   0  -0.097  -5.0143   1.8835   0.2748
 43V  CL2  CL  CL    0  -0.115  -4.2587   2.7115   1.5899
 43V  H1   H   HNH1  0   0.433   0.2753   2.4684  -0.3295
 43V  H2   H   HCR6  0   0.285   6.1302   0.2554  -2.4345
 43V  H3   H   HCR6  0   0.271   3.9894   1.4142  -2.1257
 43V  H4   H   HCH2  0   0.325   2.7310   2.6097   1.1097
 43V  H5   H   HCH2  0   0.305   2.5321   2.6938  -0.6264
 43V  H6   H   HCR6  0   0.257  -2.0986  -3.3688  -0.0932
 43V  H7   H   HCR6  0   0.260  -5.6349  -4.9972   1.6743
 43V  H8   H   HCR6  0   0.254  -4.9632  -0.7757   1.7721
 43V  H9   H   HCR6  0   0.293  -7.9609   1.8256  -1.3783
 43V  H10  H   HCR6  0   0.293  -6.8171   3.0360   0.4347
 43V  H11  H   HCR6  0   0.270   4.3863   1.0500   2.1225
 43V  H12  H   HCH3  0   0.249  10.8869  -0.7502   0.0945
 43V  H13  H   HCH3  0   0.250  10.7391  -0.4928  -1.6513
 43V  H14  H   HCH3  0   0.267  11.3249   0.8001  -0.6115
 43V  H15  H   HCH2  0   0.299   9.0970   1.0037   0.4890
 43V  H16  H   HCH2  0   0.299   8.9396   1.2222  -1.2597
 43V  H17  H   HCR6  0   0.285   6.5241  -0.1174   1.8328
 43V  H18  H   HCR6  0   0.261  -6.3650  -2.7156   2.3076
 43V  H19  H   HCR6  0   0.262  -3.4831  -5.3089   0.4895
 43V  H20  H   HCR6  0   0.284  -4.4909  -0.6356  -1.9067
 43V  CL1  CL  CL    0  -0.118  -7.0874  -0.3429  -3.0152
 43V  S1   S   S     0   1.208   8.0149  -0.8167  -0.5350

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
 43V  C7   C8   single    1.511  0.020  1.511
 43V  C7   C6   single    1.499  0.020  1.499
 43V  O3   C8   double    1.214  0.020  1.214
 43V  C24  C6   aromatic  1.392  0.020  1.392
 43V  C24  C25  aromatic  1.385  0.020  1.385
 43V  C8   N1   single    1.360  0.020  1.360
 43V  C6   C5   aromatic  1.391  0.020  1.391
 43V  N1   C9   single    1.373  0.020  1.373
 43V  C25  C3   aromatic  1.388  0.020  1.388
 43V  S2   C9   aromatic  1.728  0.020  1.728
 43V  S2   C11  aromatic  1.736  0.020  1.736
 43V  C9   N2   aromatic  1.292  0.020  1.292
 43V  C5   C4   aromatic  1.386  0.020  1.386
 43V  C17  C16  aromatic  1.386  0.020  1.386
 43V  C17  C12  aromatic  1.397  0.020  1.397
 43V  C3   C4   aromatic  1.387  0.020  1.387
 43V  C3   S1   single    1.772  0.020  1.772
 43V  C16  C15  aromatic  1.389  0.020  1.389
 43V  N2   C10  aromatic  1.366  0.020  1.366
 43V  C11  C12  single    1.463  0.020  1.463
 43V  C11  C10  aromatic  1.363  0.020  1.363
 43V  O1   S1   double    1.463  0.020  1.463
 43V  CL2  C23  single    1.728  0.020  1.728
 43V  C12  C13  aromatic  1.396  0.020  1.396
 43V  C10  C18  single    1.473  0.020  1.473
 43V  S1   C2   single    1.791  0.020  1.791
 43V  S1   O2   double    1.463  0.020  1.463
 43V  C15  C14  aromatic  1.389  0.020  1.389
 43V  C2   C1   single    1.519  0.020  1.519
 43V  C18  C23  aromatic  1.393  0.020  1.393
 43V  C18  C19  aromatic  1.392  0.020  1.392
 43V  C23  C22  aromatic  1.386  0.020  1.386
 43V  C13  C14  aromatic  1.387  0.020  1.387
 43V  C19  C20  aromatic  1.384  0.020  1.384
 43V  C22  C21  aromatic  1.385  0.020  1.385
 43V  C20  C21  aromatic  1.386  0.020  1.386
 43V  C20  CL1  single    1.730  0.020  1.730
 43V  N1   H1   single    0.860  0.020  1.020
 43V  C4   H2   single    0.930  0.020  1.080
 43V  C5   H3   single    0.930  0.020  1.080
 43V  C7   H4   single    0.970  0.020  1.090
 43V  C7   H5   single    0.970  0.020  1.090
 43V  C13  H6   single    0.930  0.020  1.080
 43V  C15  H7   single    0.930  0.020  1.080
 43V  C17  H8   single    0.930  0.020  1.080
 43V  C21  H9   single    0.930  0.020  1.080
 43V  C22  H10  single    0.930  0.020  1.080
 43V  C24  H11  single    0.930  0.020  1.080
 43V  C1   H12  single    0.970  0.020  1.090
 43V  C1   H13  single    0.970  0.020  1.090
 43V  C1   H14  single    0.970  0.020  1.090
 43V  C2   H15  single    0.970  0.020  1.090
 43V  C2   H16  single    0.970  0.020  1.090
 43V  C25  H17  single    0.930  0.020  1.080
 43V  C16  H18  single    0.930  0.020  1.080
 43V  C14  H19  single    0.930  0.020  1.080
 43V  C19  H20  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
 43V  H1   N1   C9   115.67  3.000
 43V  H1   N1   C8   120.03  3.000
 43V  C9   N1   C8   124.30  3.000
 43V  H2   C4   C3   121.13  3.000
 43V  H2   C4   C5   119.90  3.000
 43V  C3   C4   C5   118.97  3.000
 43V  H3   C5   C6   119.98  3.000
 43V  H3   C5   C4   119.24  3.000
 43V  C6   C5   C4   120.78  3.000
 43V  C24  C6   C7   120.53  3.000
 43V  C24  C6   C5   119.22  3.000
 43V  C7   C6   C5   120.24  3.000
 43V  H5   C7   H4   106.31  3.000
 43V  H5   C7   C8   110.29  3.000
 43V  H4   C7   C8   106.85  3.000
 43V  H5   C7   C6   110.88  3.000
 43V  H4   C7   C6   110.44  3.000
 43V  C8   C7   C6   111.86  3.000
 43V  O3   C8   C7   123.91  3.000
 43V  O3   C8   N1   121.38  3.000
 43V  C7   C8   N1   114.69  3.000
 43V  C18  C10  C11  124.86  3.000
 43V  C18  C10  N2   119.23  3.000
 43V  C11  C10  N2   115.86  3.000
 43V  H6   C13  C14  119.43  3.000
 43V  H6   C13  C12  120.03  3.000
 43V  C14  C13  C12  120.54  3.000
 43V  H7   C15  C14  120.16  3.000
 43V  H7   C15  C16  120.22  3.000
 43V  C14  C15  C16  119.62  3.000
 43V  H8   C17  C16  119.52  3.000
 43V  H8   C17  C12  119.97  3.000
 43V  C16  C17  C12  120.50  3.000
 43V  CL1  C20  C19  119.34  3.000
 43V  CL1  C20  C21  119.59  3.000
 43V  C19  C20  C21  121.07  3.000
 43V  H9   C21  C22  119.99  3.000
 43V  H9   C21  C20  120.90  3.000
 43V  C22  C21  C20  119.11  3.000
 43V  H10  C22  C23  120.33  3.000
 43V  H10  C22  C21  119.73  3.000
 43V  C23  C22  C21  119.94  3.000
 43V  H11  C24  C25  119.27  3.000
 43V  H11  C24  C6   119.96  3.000
 43V  C25  C24  C6   120.77  3.000
 43V  H14  C1   H13  107.86  3.000
 43V  H14  C1   H12  107.79  3.000
 43V  H13  C1   H12  108.87  3.000
 43V  H14  C1   C2   108.74  3.000
 43V  H13  C1   C2   111.65  3.000
 43V  H12  C1   C2   111.79  3.000
 43V  H16  C2   H15  108.38  3.000
 43V  H16  C2   S1   106.93  3.000
 43V  H15  C2   S1   106.87  3.000
 43V  H16  C2   C1   111.82  3.000
 43V  H15  C2   C1   111.98  3.000
 43V  S1   C2   C1   110.60  3.000
 43V  C25  C3   S1   119.38  3.000
 43V  S1   C3   C4   119.35  3.000
 43V  C25  C3   C4   121.27  3.000
 43V  H17  C25  C3   121.13  3.000
 43V  H17  C25  C24  119.88  3.000
 43V  C3   C25  C24  119.00  3.000
 43V  S2   C9   N2   115.49  3.000
 43V  N2   C9   N1   121.58  3.000
 43V  S2   C9   N1   122.93  3.000
 43V  C9   N2   C10  110.78  3.000
 43V  C11  S2   C9    88.61  3.000
 43V  C12  C11  S2   120.88  3.000
 43V  C12  C11  C10  129.86  3.000
 43V  S2   C11  C10  109.26  3.000
 43V  C11  C12  C17  120.47  3.000
 43V  C11  C12  C13  120.70  3.000
 43V  C17  C12  C13  118.82  3.000
 43V  H18  C16  C17  119.53  3.000
 43V  H18  C16  C15  120.17  3.000
 43V  C17  C16  C15  120.29  3.000
 43V  H19  C14  C15  120.17  3.000
 43V  H19  C14  C13  119.59  3.000
 43V  C15  C14  C13  120.23  3.000
 43V  C23  C18  C19  118.39  3.000
 43V  C19  C18  C10  119.38  3.000
 43V  C23  C18  C10  122.23  3.000
 43V  H20  C19  C18  119.32  3.000
 43V  H20  C19  C20  120.44  3.000
 43V  C18  C19  C20  120.24  3.000
 43V  CL2  C23  C18  119.88  3.000
 43V  C18  C23  C22  121.26  3.000
 43V  CL2  C23  C22  118.82  3.000
 43V  C3   S1   O2   108.41  3.000
 43V  O2   S1   O1   118.47  3.000
 43V  C3   S1   O1   108.38  3.000
 43V  O2   S1   C2   108.33  3.000
 43V  O1   S1   C2   108.34  3.000
 43V  C3   S1   C2   103.97  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
 43V  CONST_01  C24  C6   C5   C4      0.00   0.0  0
 43V  CONST_02  C24  C25  C3   C4      0.00   0.0  0
 43V  CONST_03  C25  C24  C6   C5      0.00   0.0  0
 43V  CONST_04  C25  C3   C4   C5      0.00   0.0  0
 43V  CONST_05  C3   C25  C24  C6      0.00   0.0  0
 43V  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 43V  CONST_07  S2   C9   N2   C10     0.00   0.0  0
 43V  CONST_08  C9   S2   C11  C10     0.00   0.0  0
 43V  CONST_11  C22  C23  C18  C10   180.00   0.0  0
 43V  CONST_12  C20  C19  C18  C10   180.00   0.0  0
 43V  CONST_13  C16  C17  C12  C13     0.00   0.0  0
 43V  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 43V  CONST_16  C12  C17  C16  C15     0.00   0.0  0
 43V  CONST_17  C12  C13  C14  C15     0.00   0.0  0
 43V  CONST_18  C14  C15  C16  C17     0.00   0.0  0
 43V  CONST_20  C14  C13  C12  C17     0.00   0.0  0
 43V  CONST_21  C23  C18  C19  C20     0.00   0.0  0
 43V  CONST_22  C23  C22  C21  C20     0.00   0.0  0
 43V  CONST_23  C18  C23  C22  C21     0.00   0.0  0
 43V  CONST_24  C18  C19  C20  C21     0.00   0.0  0
 43V  CONST_25  C19  C18  C23  C22     0.00   0.0  0
 43V  CONST_26  C19  C20  C21  C22     0.00   0.0  0
 43V  CONST_27  C12  C11  S2   C9    180.00   0.0  0
 43V  CONST_28  C11  C10  N2   C9      0.00   0.0  0
 43V  CONST_29  C18  C10  N2   C9    180.00   0.0  0
 43V  CONST_30  C11  S2   C9   N2      0.00   0.0  0
 43V  CONST_31  S2   C11  C10  N2      0.00   0.0  0
 43V  CONST_32  C12  C11  C10  N2    180.00   0.0  0
 43V  CONST_35  C18  C10  C11  S2    180.00   0.0  0
 43V  CONST_36  C16  C17  C12  C11   180.00   0.0  0
 43V  CONST_37  C14  C13  C12  C11   180.00   0.0  0
 43V  CONST_40  C18  C10  C11  C12     0.00   0.0  0
 43V  CONST_41  C11  S2   C9   N1    180.00   0.0  0
 43V  CONST_42  C10  N2   C9   N1    180.00   0.0  0
 43V  CONST_43  C7   C6   C5   C4    180.00   0.0  0
 43V  CONST_44  S1   C3   C4   C5    180.00   0.0  0
 43V  CONST_45  C25  C24  C6   C7    180.00   0.0  0
 43V  CONST_46  CL2  C23  C18  C10     0.00   0.0  0
 43V  CONST_47  CL2  C23  C22  C21   180.00   0.0  0
 43V  CONST_48  CL1  C20  C21  C22   180.00   0.0  0
 43V  CONST_49  S1   C3   C25  C24   180.00   0.0  0
 43V  CONST_50  CL1  C20  C19  C18   180.00   0.0  0
 43V  CONST_51  CL2  C23  C18  C19   180.00   0.0  0
 43V  CONST_52  H17  C25  C3   C4    180.00   0.0  0
 43V  CONST_53  H11  C24  C6   C5    180.00   0.0  0
 43V  CONST_54  H2   C4   C5   C6    180.00   0.0  0
 43V  CONST_55  H20  C19  C18  C10     0.00   0.0  0
 43V  CONST_56  H8   C17  C12  C13   180.00   0.0  0
 43V  CONST_57  H7   C15  C14  C13   180.00   0.0  0
 43V  CONST_58  H6   C13  C14  C15   180.00   0.0  0
 43V  CONST_59  H10  C22  C21  C20   180.00   0.0  0
 43V  CONST_60  H3   C5   C6   C24   180.00   0.0  0
 43V  CONST_61  H18  C16  C17  C12   180.00   0.0  0
 43V  CONST_62  H19  C14  C13  C12   180.00   0.0  0
 43V  CONST_63  H9   C21  C20  C19   180.00   0.0  0
 43V  CONST_64  S2   C9   N1   C8      0.00   0.0  0
 43V  CONST_65  N2   C9   N1   C8    180.00   0.0  0
 43V  CONST_66  H1   N1   C9   N2      0.00   0.0  0
 43V  CONST_67  C9   N1   C8   C7    180.00   0.0  0
 43V  CONST_68  C9   N1   C8   O3      0.00   0.0  0
 43V  Var_01    O1   S1   C3   C4    -23.74  30.0  2
 43V  Var_02    C8   C7   C6   C5     94.30  30.0  3
 43V  Var_03    C6   C7   C8   N1   -156.96  30.0  2
 43V  Var_04    C3   S1   C2   C1   -179.03  30.0  1
 43V  Var_05    H12  C1   C2   S1    -59.82  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
 43V  plan-1  N1   0.020
 43V  plan-1  C10  0.020
 43V  plan-1  C9   0.020
 43V  plan-1  N2   0.020
 43V  plan-1  S2   0.020
 43V  plan-1  C11  0.020
 43V  plan-1  C12  0.020
 43V  plan-1  C18  0.020
 43V  plan-2  C13  0.020
 43V  plan-2  C15  0.020
 43V  plan-2  C17  0.020
 43V  plan-2  C11  0.020
 43V  plan-2  C12  0.020
 43V  plan-2  C16  0.020
 43V  plan-2  C14  0.020
 43V  plan-2  H6   0.020
 43V  plan-2  H7   0.020
 43V  plan-2  H8   0.020
 43V  plan-2  H18  0.020
 43V  plan-2  H19  0.020
 43V  plan-3  C4   0.020
 43V  plan-3  C5   0.020
 43V  plan-3  C6   0.020
 43V  plan-3  C7   0.020
 43V  plan-3  C24  0.020
 43V  plan-3  C3   0.020
 43V  plan-3  C25  0.020
 43V  plan-3  H2   0.020
 43V  plan-3  H3   0.020
 43V  plan-3  H11  0.020
 43V  plan-3  H17  0.020
 43V  plan-3  S1   0.020
 43V  plan-4  C10  0.020
 43V  plan-4  C20  0.020
 43V  plan-4  C21  0.020
 43V  plan-4  C22  0.020
 43V  plan-4  C18  0.020
 43V  plan-4  C19  0.020
 43V  plan-4  C23  0.020
 43V  plan-4  CL2  0.020
 43V  plan-4  H9   0.020
 43V  plan-4  H10  0.020
 43V  plan-4  H20  0.020
 43V  plan-4  CL1  0.020
 43V  plan-5  N1   0.020
 43V  plan-5  C7   0.020
 43V  plan-5  C8   0.020
 43V  plan-5  O3   0.020
 43V  plan-5  C9   0.020
 43V  plan-5  H1   0.020

