# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:42:34 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
#
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
 4QQ  4QQ  4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide  ligand  58  30  .  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_4QQ
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
 4QQ  S     S  S     0   1.372  -0.1331   2.0393  -0.0694
 4QQ  O1S   O  OS    0  -0.650   0.6597   1.7491  -1.2520
 4QQ  O2S   O  OS    0  -0.662  -0.0450   3.3457   0.5628
 4QQ  C1    C  CR6   0  -0.229  -1.8257   1.7126  -0.4687
 4QQ  C2    C  CR16  0  -0.197  -2.8106   2.0427   0.4557
 4QQ  C3    C  CR16  0  -0.281  -4.1307   1.7584   0.1642
 4QQ  C4    C  CR6   0   0.101  -4.4893   1.1512  -1.0411
 4QQ  C5    C  CR16  0  -0.287  -3.4852   0.8380  -1.9518
 4QQ  C6    C  CR16  0  -0.226  -2.1537   1.1116  -1.6743
 4QQ  C     C  CH3   0  -0.722  -5.9273   0.8641  -1.3481
 4QQ  N1    N  NT    0  -0.447  -1.7348  -2.0650   0.8899
 4QQ  C21   C  CH2   0  -0.314  -3.0162  -2.5591   1.3775
 4QQ  C31   C  CH2   0  -0.438  -4.0575  -2.5140   0.2676
 4QQ  C41   C  CH2   0  -0.448  -3.5796  -3.2862  -0.9577
 4QQ  C51   C  CH2   0  -0.430  -2.2001  -2.8082  -1.3966
 4QQ  C61   C  CH2   0  -0.327  -1.2177  -2.8325  -0.2334
 4QQ  N     N  NC1   0  -0.695   0.3066   0.9599   1.0960
 4QQ  CA    C  CH1   0  -0.249   0.1477  -0.4587   0.8431
 4QQ  C7    C  C     0   0.585  -1.1981  -0.9468   1.4008
 4QQ  O     O  O     0  -0.497  -1.6931  -0.3300   2.3363
 4QQ  CB    C  CH2   0  -0.533   1.2831  -1.2316   1.5377
 4QQ  CG    C  CR6   0   0.165   2.6279  -0.8754   0.9785
 4QQ  CD1   C  CR16  0  -0.294   3.4406   0.0736   1.5915
 4QQ  CD2   C  CR16  0  -0.293   3.0828  -1.4797  -0.1889
 4QQ  CE1   C  CR16  0  -0.262   4.6725   0.4070   1.0540
 4QQ  CE2   C  CR16  0  -0.277   4.3098  -1.1414  -0.7381
 4QQ  CZ    C  CR6   0   0.033   5.1200  -0.1884  -0.1236
 4QQ  CF    C  C     0   0.332   6.4470   0.1928  -0.6802
 4QQ  NG1   N  N     0  -0.652   7.3363   0.6542   0.1131
 4QQ  NG2   N  NH2   0  -0.823   6.6066  -0.0374  -2.0173
 4QQ  H3    H  HCR6  0   0.277  -2.5574   2.5143   1.3958
 4QQ  H4    H  HCR6  0   0.262  -4.8981   2.0094   0.8863
 4QQ  H5    H  HCR6  0   0.264  -3.7433   0.3698  -2.8936
 4QQ  H6    H  HCR6  0   0.284  -1.3901   0.8602  -2.3973
 4QQ  H7    H  HCH3  0   0.260  -6.4366   1.7697  -1.6839
 4QQ  H8    H  HCH3  0   0.249  -6.0294   0.1187  -2.1352
 4QQ  H9    H  HCH3  0   0.250  -6.4582   0.5054  -0.4665
 4QQ  H10   H  HCH2  0   0.240  -2.8787  -3.5898   1.7218
 4QQ  H11   H  HCH2  0   0.266  -3.3272  -1.9682   2.2339
 4QQ  H12   H  HCH2  0   0.239  -4.9970  -2.9272   0.6407
 4QQ  H13   H  HCH2  0   0.235  -4.2483  -1.4700   0.0019
 4QQ  H14   H  HCH2  0   0.219  -3.5322  -4.3530  -0.7149
 4QQ  H15   H  HCH2  0   0.240  -4.2944  -3.1832  -1.7764
 4QQ  H16   H  HCH2  0   0.243  -1.8116  -3.4325  -2.2037
 4QQ  H17   H  HCH2  0   0.233  -2.2639  -1.7868  -1.7818
 4QQ  H18   H  HCH2  0   0.263  -0.2455  -2.4652  -0.5502
 4QQ  H19   H  HCH2  0   0.251  -1.0607  -3.8623   0.1038
 4QQ  H20   H  HCH1  0   0.292   0.2300  -0.6164  -0.2331
 4QQ  H21   H  HCH2  0   0.277   1.2409  -1.0242   2.6094
 4QQ  H22   H  HCH2  0   0.280   1.1054  -2.3034   1.4200
 4QQ  H23   H  HCR6  0   0.248   3.1099   0.5547   2.5037
 4QQ  H24   H  HCR6  0   0.252   2.4740  -2.2332  -0.6756
 4QQ  H25   H  HCR6  0   0.252   5.2961   1.1423   1.5443
 4QQ  H26   H  HCR6  0   0.256   4.6363  -1.6494  -1.6367
 4QQ  HG12  H  H     0   0.323   8.1822   0.9058  -0.3913
 4QQ  HG22  H  HNH2  0   0.394   5.7906  -0.0206  -2.6065
 4QQ  HG21  H  HNH2  0   0.391   7.4262   0.3486  -2.4583
 4QQ  H     H  HNC1  0   0.406  -0.0223   1.2362   2.0167

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
 4QQ  S    O1S   double    1.453  0.020  1.453
 4QQ  S    O2S   double    1.454  0.020  1.454
 4QQ  S    C1    single    1.769  0.020  1.769
 4QQ  S    N     single    1.648  0.020  1.648
 4QQ  C1   C2    aromatic  1.391  0.020  1.391
 4QQ  C1   C6    aromatic  1.387  0.020  1.387
 4QQ  C2   C3    aromatic  1.381  0.020  1.381
 4QQ  C3   C4    aromatic  1.396  0.020  1.396
 4QQ  C4   C5    aromatic  1.391  0.020  1.391
 4QQ  C4   C     single    1.498  0.020  1.498
 4QQ  C5   C6    aromatic  1.387  0.020  1.387
 4QQ  N1   C21   single    1.457  0.020  1.457
 4QQ  N1   C61   single    1.455  0.020  1.455
 4QQ  N1   C7    single    1.341  0.020  1.341
 4QQ  C21  C31   single    1.523  0.020  1.523
 4QQ  C31  C41   single    1.525  0.020  1.525
 4QQ  C41  C51   single    1.525  0.020  1.525
 4QQ  C51  C61   single    1.523  0.020  1.523
 4QQ  N    CA    single    1.450  0.020  1.450
 4QQ  CA   C7    single    1.536  0.020  1.536
 4QQ  CA   CB    single    1.539  0.020  1.539
 4QQ  C7   O     double    1.225  0.020  1.225
 4QQ  CB   CG    single    1.499  0.020  1.499
 4QQ  CG   CD1   aromatic  1.392  0.020  1.392
 4QQ  CG   CD2   aromatic  1.391  0.020  1.391
 4QQ  CD1  CE1   aromatic  1.385  0.020  1.385
 4QQ  CD2  CE2   aromatic  1.386  0.020  1.386
 4QQ  CE1  CZ    aromatic  1.393  0.020  1.393
 4QQ  CE2  CZ    aromatic  1.394  0.020  1.394
 4QQ  CZ   CF    single    1.489  0.020  1.489
 4QQ  CF   NG1   double    1.278  0.020  1.278
 4QQ  CF   NG2   single    1.366  0.020  1.366
 4QQ  C2   H3    single    0.930  0.020  1.080
 4QQ  C3   H4    single    0.930  0.020  1.080
 4QQ  C5   H5    single    0.930  0.020  1.080
 4QQ  C6   H6    single    0.930  0.020  1.080
 4QQ  C    H7    single    0.970  0.020  1.090
 4QQ  C    H8    single    0.970  0.020  1.090
 4QQ  C    H9    single    0.970  0.020  1.090
 4QQ  C21  H10   single    0.970  0.020  1.090
 4QQ  C21  H11   single    0.970  0.020  1.090
 4QQ  C31  H12   single    0.970  0.020  1.090
 4QQ  C31  H13   single    0.970  0.020  1.090
 4QQ  C41  H14   single    0.970  0.020  1.090
 4QQ  C41  H15   single    0.970  0.020  1.090
 4QQ  C51  H16   single    0.970  0.020  1.090
 4QQ  C51  H17   single    0.970  0.020  1.090
 4QQ  C61  H18   single    0.970  0.020  1.090
 4QQ  C61  H19   single    0.970  0.020  1.090
 4QQ  N    H     single    0.860  0.020  1.020
 4QQ  CA   H20   single    0.970  0.020  1.090
 4QQ  CB   H21   single    0.970  0.020  1.090
 4QQ  CB   H22   single    0.970  0.020  1.090
 4QQ  CD1  H23   single    0.930  0.020  1.080
 4QQ  CD2  H24   single    0.930  0.020  1.080
 4QQ  CE1  H25   single    0.930  0.020  1.080
 4QQ  CE2  H26   single    0.930  0.020  1.080
 4QQ  NG1  HG12  single    0.890  0.020  1.040
 4QQ  NG2  HG22  single    0.890  0.020  1.040
 4QQ  NG2  HG21  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
 4QQ  N     S    C1    107.09  3.000
 4QQ  N     S    O2S   105.36  3.000
 4QQ  C1    S    O2S   108.78  3.000
 4QQ  N     S    O1S   107.40  3.000
 4QQ  C1    S    O1S   107.54  3.000
 4QQ  O2S   S    O1S   120.02  3.000
 4QQ  C6    C1   C2    120.89  3.000
 4QQ  C6    C1   S     120.17  3.000
 4QQ  C2    C1   S     118.93  3.000
 4QQ  H3    C2   C3    119.78  3.000
 4QQ  H3    C2   C1    121.02  3.000
 4QQ  C3    C2   C1    119.19  3.000
 4QQ  H4    C3   C4    119.62  3.000
 4QQ  H4    C3   C2    119.25  3.000
 4QQ  C4    C3   C2    121.13  3.000
 4QQ  C     C4   C5    121.03  3.000
 4QQ  C     C4   C3    120.44  3.000
 4QQ  C5    C4   C3    118.53  3.000
 4QQ  H5    C5   C6    119.20  3.000
 4QQ  H5    C5   C4    119.64  3.000
 4QQ  C6    C5   C4    121.15  3.000
 4QQ  H6    C6   C5    119.88  3.000
 4QQ  H6    C6   C1    121.01  3.000
 4QQ  C5    C6   C1    119.11  3.000
 4QQ  H9    C    H8    108.28  3.000
 4QQ  H9    C    H7    107.13  3.000
 4QQ  H8    C    H7    107.56  3.000
 4QQ  H9    C    C4    111.40  3.000
 4QQ  H8    C    C4    111.68  3.000
 4QQ  H7    C    C4    110.60  3.000
 4QQ  C7    N1   C61   126.26  3.000
 4QQ  C7    N1   C21   120.46  3.000
 4QQ  C61   N1   C21   113.07  3.000
 4QQ  H11   C21  H10   107.47  3.000
 4QQ  H11   C21  C31   111.28  3.000
 4QQ  H10   C21  C31   110.05  3.000
 4QQ  H11   C21  N1    109.34  3.000
 4QQ  H10   C21  N1    108.29  3.000
 4QQ  C31   C21  N1    110.33  3.000
 4QQ  H13   C31  H12   107.10  3.000
 4QQ  H13   C31  C41   110.04  3.000
 4QQ  H12   C31  C41   110.64  3.000
 4QQ  H13   C31  C21   108.94  3.000
 4QQ  H12   C31  C21   109.16  3.000
 4QQ  C41   C31  C21   110.88  3.000
 4QQ  H15   C41  H14   106.64  3.000
 4QQ  H15   C41  C51   110.31  3.000
 4QQ  H14   C41  C51   109.27  3.000
 4QQ  H15   C41  C31   110.46  3.000
 4QQ  H14   C41  C31   109.19  3.000
 4QQ  C51   C41  C31   110.86  3.000
 4QQ  H17   C51  H16   107.12  3.000
 4QQ  H17   C51  C61   108.76  3.000
 4QQ  H16   C51  C61   109.03  3.000
 4QQ  H17   C51  C41   109.97  3.000
 4QQ  H16   C51  C41   110.82  3.000
 4QQ  C61   C51  C41   111.03  3.000
 4QQ  H19   C61  H18   106.23  3.000
 4QQ  H19   C61  C51   110.05  3.000
 4QQ  H18   C61  C51   110.44  3.000
 4QQ  H19   C61  N1    108.01  3.000
 4QQ  H18   C61  N1    111.39  3.000
 4QQ  C51   C61  N1    110.60  3.000
 4QQ  H     N    CA    112.87  3.000
 4QQ  H     N    S     112.10  3.000
 4QQ  CA    N    S     119.23  3.000
 4QQ  H20   CA   CB    108.48  3.000
 4QQ  H20   CA   C7    112.22  3.000
 4QQ  CB    CA   C7    108.83  3.000
 4QQ  H20   CA   N     107.78  3.000
 4QQ  CB    CA   N     109.38  3.000
 4QQ  C7    CA   N     110.10  3.000
 4QQ  O     C7   CA    118.11  3.000
 4QQ  O     C7   N1    123.29  3.000
 4QQ  CA    C7   N1    118.50  3.000
 4QQ  H22   CB   H21   106.59  3.000
 4QQ  H22   CB   CG    109.80  3.000
 4QQ  H21   CB   CG    110.82  3.000
 4QQ  H22   CB   CA    108.90  3.000
 4QQ  H21   CB   CA    108.60  3.000
 4QQ  CG    CB   CA    111.97  3.000
 4QQ  CD2   CG   CD1   118.35  3.000
 4QQ  CD2   CG   CB    120.21  3.000
 4QQ  CD1   CG   CB    121.44  3.000
 4QQ  H23   CD1  CE1   119.45  3.000
 4QQ  H23   CD1  CG    119.70  3.000
 4QQ  CE1   CD1  CG    120.85  3.000
 4QQ  H24   CD2  CE2   119.26  3.000
 4QQ  H24   CD2  CG    119.67  3.000
 4QQ  CE2   CD2  CG    121.06  3.000
 4QQ  H25   CE1  CZ    119.23  3.000
 4QQ  H25   CE1  CD1   120.04  3.000
 4QQ  CZ    CE1  CD1   120.72  3.000
 4QQ  H26   CE2  CZ    120.77  3.000
 4QQ  H26   CE2  CD2   118.77  3.000
 4QQ  CZ    CE2  CD2   120.45  3.000
 4QQ  CF    CZ   CE2   121.90  3.000
 4QQ  CF    CZ   CE1   119.53  3.000
 4QQ  CE2   CZ   CE1   118.56  3.000
 4QQ  NG2   CF   NG1   125.96  3.000
 4QQ  NG2   CF   CZ    115.27  3.000
 4QQ  NG1   CF   CZ    118.73  3.000
 4QQ  HG12  NG1  CF    111.12  3.000
 4QQ  HG21  NG2  HG22  113.38  3.000
 4QQ  HG21  NG2  CF    117.32  3.000
 4QQ  HG22  NG2  CF    118.39  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
 4QQ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 4QQ  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 4QQ  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 4QQ  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 4QQ  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 4QQ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 4QQ  CONST_07  CZ    CE1  CD1  CG      0.00   0.0  0
 4QQ  CONST_08  CZ    CE2  CD2  CG      0.00   0.0  0
 4QQ  CONST_09  CE2   CD2  CG   CD1     0.00   0.0  0
 4QQ  CONST_10  CE2   CZ   CE1  CD1     0.00   0.0  0
 4QQ  CONST_11  CE1   CD1  CG   CD2     0.00   0.0  0
 4QQ  CONST_12  CE1   CZ   CE2  CD2     0.00   0.0  0
 4QQ  CONST_13  C3    C2   C1   S     180.00   0.0  0
 4QQ  CONST_14  C5    C6   C1   S     180.00   0.0  0
 4QQ  CONST_15  C     C4   C3   C2    180.00   0.0  0
 4QQ  CONST_16  C     C4   C5   C6    180.00   0.0  0
 4QQ  CONST_17  CE1   CD1  CG   CB    180.00   0.0  0
 4QQ  CONST_18  CE2   CD2  CG   CB    180.00   0.0  0
 4QQ  CONST_19  CF    CZ   CE1  CD1   180.00   0.0  0
 4QQ  CONST_20  CF    CZ   CE2  CD2   180.00   0.0  0
 4QQ  CONST_21  H4    C3   C2   C1    180.00   0.0  0
 4QQ  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 4QQ  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 4QQ  CONST_24  H3    C2   C3   C4    180.00   0.0  0
 4QQ  CONST_25  H25   CE1  CD1  CG    180.00   0.0  0
 4QQ  CONST_26  H26   CE2  CD2  CG    180.00   0.0  0
 4QQ  CONST_27  H24   CD2  CG   CD1   180.00   0.0  0
 4QQ  CONST_28  H23   CD1  CG   CD2   180.00   0.0  0
 4QQ  CONST_29  CA    C7   N1   C21   180.00   0.0  0
 4QQ  CONST_30  O     C7   N1   C21     0.00   0.0  0
 4QQ  CONST_31  CA    C7   N1   C61     0.00   0.0  0
 4QQ  CONST_32  O     C7   N1   C61   180.00   0.0  0
 4QQ  CONST_33  HG12  NG1  CF   CZ    180.00   0.0  0
 4QQ  CONST_35  HG21  NG2  CF   CZ    180.00   0.0  0
 4QQ  Var_01    C41   C31  C21  N1     55.48  30.0  1
 4QQ  Var_02    C41   C51  C61  N1    -54.72  30.0  1
 4QQ  Var_03    C51   C61  N1   C21    58.95  30.0  1
 4QQ  Var_04    C51   C41  C31  C21   -52.90  30.0  1
 4QQ  Var_05    C61   N1   C21  C31   -59.32  30.0  1
 4QQ  Var_06    C61   C51  C41  C31    52.47  30.0  1
 4QQ  Var_07    C2    C1   S    O1S  -173.50  30.0  2
 4QQ  Var_08    CD1   CG   CB   CA     96.68  30.0  2
 4QQ  Var_09    NG1   CF   CZ   CE1    24.85  30.0  2
 4QQ  Var_10    H7    C    C4   C3     79.02  30.0  2
 4QQ  Var_11    CA    N    S    C1     55.84  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4QQ  chir_01  CA  N  C7  CB  positiv

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
 4QQ  plan-1  S     0.020
 4QQ  plan-1  C1    0.020
 4QQ  plan-1  C2    0.020
 4QQ  plan-1  C3    0.020
 4QQ  plan-1  C4    0.020
 4QQ  plan-1  C5    0.020
 4QQ  plan-1  C6    0.020
 4QQ  plan-1  C     0.020
 4QQ  plan-1  H3    0.020
 4QQ  plan-1  H4    0.020
 4QQ  plan-1  H5    0.020
 4QQ  plan-1  H6    0.020
 4QQ  plan-2  CB    0.020
 4QQ  plan-2  CG    0.020
 4QQ  plan-2  CD1   0.020
 4QQ  plan-2  CD2   0.020
 4QQ  plan-2  CE1   0.020
 4QQ  plan-2  CE2   0.020
 4QQ  plan-2  CZ    0.020
 4QQ  plan-2  CF    0.020
 4QQ  plan-2  H23   0.020
 4QQ  plan-2  H24   0.020
 4QQ  plan-2  H25   0.020
 4QQ  plan-2  H26   0.020
 4QQ  plan-3  N1    0.020
 4QQ  plan-3  C21   0.020
 4QQ  plan-3  C61   0.020
 4QQ  plan-3  CA    0.020
 4QQ  plan-3  C7    0.020
 4QQ  plan-3  O     0.020
 4QQ  plan-4  CZ    0.020
 4QQ  plan-4  CF    0.020
 4QQ  plan-4  NG1   0.020
 4QQ  plan-4  NG2   0.020
 4QQ  plan-4  HG12  0.020
 4QQ  plan-4  HG22  0.020
 4QQ  plan-4  HG21  0.020

