# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 10:25:52 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: 3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2cccc(c2)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
 0ZG  0ZG  3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide  peptide  58  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0ZG
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
 0ZG  S     S  S     0   1.373  -0.1061   1.8435   0.4592
 0ZG  O1S   O  OS    0  -0.649  -0.6174   1.3945   1.7430
 0ZG  O2S   O  OS    0  -0.662  -0.4836   3.1486  -0.0582
 0ZG  C1    C  CR6   0  -0.226   1.6593   1.7460   0.5238
 0ZG  C2    C  CR16  0  -0.198   2.4020   2.2477  -0.5395
 0ZG  C3    C  CR16  0  -0.282   3.7784   2.1308  -0.5159
 0ZG  C4    C  CR6   0   0.103   4.4334   1.5192   0.5553
 0ZG  C5    C  CR16  0  -0.286   3.6671   1.0322   1.6095
 0ZG  C6    C  CR16  0  -0.226   2.2839   1.1382   1.6015
 0ZG  C     C  CH3   0  -0.723   5.9267   1.3992   0.5670
 0ZG  N1    N  NT    0  -0.449   1.7741  -1.9979  -0.9453
 0ZG  C21   C  CH2   0  -0.312   3.0225  -2.3012  -1.6340
 0ZG  C31   C  CH2   0  -0.438   4.1963  -2.1967  -0.6682
 0ZG  C41   C  CH2   0  -0.448   3.9845  -3.0828   0.5544
 0ZG  C51   C  CH2   0  -0.429   2.6383  -2.7914   1.2079
 0ZG  C61   C  CH2   0  -0.324   1.5134  -2.8766   0.1855
 0ZG  N     N  NC1   0  -0.691  -0.6047   0.7591  -0.6752
 0ZG  CA    C  CH1   0  -0.250  -0.2520  -0.6388  -0.5256
 0ZG  C7    C  C     0   0.585   1.0283  -0.9460  -1.3178
 0ZG  O     O  O     0  -0.496   1.2887  -0.2464  -2.2889
 0ZG  CB    C  CH2   0  -0.531  -1.4069  -1.5076  -1.0544
 0ZG  CG    C  CR6   0   0.184  -2.6580  -1.3029  -0.2518
 0ZG  CD1   C  CR16  0  -0.324  -3.6370  -0.4153  -0.6739
 0ZG  CD2   C  CR16  0  -0.308  -2.8350  -1.9752   0.9553
 0ZG  CE1   C  CR6   0   0.062  -4.7899  -0.1970   0.0771
 0ZG  CE2   C  CR16  0  -0.226  -3.9708  -1.7599   1.7187
 0ZG  CZ    C  CR16  0  -0.311  -4.9477  -0.8750   1.2839
 0ZG  CF    C  C     0   0.331  -5.8081   0.7715  -0.4188
 0ZG  NG1   N  N     0  -0.650  -5.4431   1.6771  -1.2434
 0ZG  NG2   N  NH2   0  -0.831  -7.0588   0.6290   0.1109
 0ZG  H2    H  HCR6  0   0.277   1.9183   2.7196  -1.3843
 0ZG  H3    H  HCR6  0   0.262   4.3539   2.5164  -1.3484
 0ZG  H5    H  HCR6  0   0.263   4.1525   0.5542   2.4511
 0ZG  H6    H  HCR6  0   0.283   1.7109   0.7476   2.4312
 0ZG  H1    H  HCH3  0   0.259   6.3906   2.3540   0.8222
 0ZG  H2A   H  HCH3  0   0.247   6.2619   0.6646   1.2974
 0ZG  H3A   H  HCH3  0   0.251   6.3086   1.1065  -0.4111
 0ZG  H21   H  HCH2  0   0.238   2.9566  -3.3174  -2.0372
 0ZG  H22   H  HCH2  0   0.266   3.1427  -1.6211  -2.4718
 0ZG  H31   H  HCH2  0   0.239   5.1140  -2.4760  -1.1899
 0ZG  H32   H  HCH2  0   0.236   4.3078  -1.1537  -0.3576
 0ZG  H41   H  HCH2  0   0.219   4.0182  -4.1344   0.2505
 0ZG  H42   H  HCH2  0   0.240   4.7938  -2.9395   1.2731
 0ZG  H51   H  HCH2  0   0.243   2.4384  -3.4980   2.0155
 0ZG  H52   H  HCH2  0   0.232   2.6448  -1.7898   1.6470
 0ZG  H61   H  HCH2  0   0.261   0.5580  -2.6494   0.6487
 0ZG  H62   H  HCH2  0   0.249   1.4337  -3.9002  -0.1954
 0ZG  H     H  HNC1  0   0.404  -0.4675   1.1046  -1.6211
 0ZG  HA    H  HCH1  0   0.292  -0.1258  -0.8372   0.5396
 0ZG  HB2   H  HCH2  0   0.274  -1.5777  -1.2561  -2.1038
 0ZG  HB3   H  HCH2  0   0.278  -1.1066  -2.5579  -1.0264
 0ZG  HD1   H  HCR6  0   0.240  -3.5110   0.1157  -1.6084
 0ZG  HD2   H  HCR6  0   0.250  -2.0795  -2.6715   1.3021
 0ZG  HE2   H  HCR6  0   0.257  -4.0980  -2.2802   2.6589
 0ZG  HZ    H  HCR6  0   0.255  -5.8180  -0.7099   1.9059
 0ZG  HG1   H  H     0   0.324  -6.2321   2.2525  -1.5256
 0ZG  HG21  H  HNH2  0   0.396  -7.3568  -0.2870   0.4025
 0ZG  HG22  H  HNH2  0   0.400  -7.7973   1.1858  -0.2892

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
 0ZG  S    O1S   double    1.453  0.020  1.453
 0ZG  S    C1    single    1.769  0.020  1.769
 0ZG  C1   C2    aromatic  1.391  0.020  1.391
 0ZG  C1   C6    aromatic  1.386  0.020  1.386
 0ZG  C2   C3    aromatic  1.382  0.020  1.382
 0ZG  C2   H2    single    0.930  0.020  1.080
 0ZG  C3   C4    aromatic  1.397  0.020  1.397
 0ZG  C3   H3    single    0.930  0.020  1.080
 0ZG  C4   C5    aromatic  1.391  0.020  1.391
 0ZG  C4   C     single    1.498  0.020  1.498
 0ZG  C5   C6    aromatic  1.387  0.020  1.387
 0ZG  C5   H5    single    0.930  0.020  1.080
 0ZG  C6   H6    single    0.930  0.020  1.080
 0ZG  C    H1    single    0.970  0.020  1.090
 0ZG  C    H2A   single    0.970  0.020  1.090
 0ZG  C    H3A   single    0.970  0.020  1.090
 0ZG  N1   C21   single    1.458  0.020  1.458
 0ZG  N1   C61   single    1.456  0.020  1.456
 0ZG  C21  C31   single    1.524  0.020  1.524
 0ZG  C21  H21   single    0.970  0.020  1.090
 0ZG  C21  H22   single    0.970  0.020  1.090
 0ZG  C31  C41   single    1.525  0.020  1.525
 0ZG  C31  H31   single    0.970  0.020  1.090
 0ZG  C31  H32   single    0.970  0.020  1.090
 0ZG  C41  C51   single    1.524  0.020  1.524
 0ZG  C41  H41   single    0.970  0.020  1.090
 0ZG  C41  H42   single    0.970  0.020  1.090
 0ZG  C51  C61   single    1.522  0.020  1.522
 0ZG  C51  H51   single    0.970  0.020  1.090
 0ZG  C51  H52   single    0.970  0.020  1.090
 0ZG  C61  H61   single    0.970  0.020  1.090
 0ZG  C61  H62   single    0.970  0.020  1.090
 0ZG  N    CA    single    1.458  0.019  1.458
 0ZG  N    H     single    0.860  0.020  0.860
 0ZG  CA   C7    single    1.537  0.020  1.537
 0ZG  CA   CB    single    1.521  0.033  1.521
 0ZG  CA   HA    single    0.970  0.020  0.970
 0ZG  C7   O     double    1.225  0.020  1.225
 0ZG  CB   CG    single    1.500  0.020  1.500
 0ZG  CB   HB2   single    0.970  0.020  1.090
 0ZG  CB   HB3   single    0.970  0.020  1.090
 0ZG  CG   CD1   aromatic  1.387  0.020  1.387
 0ZG  CG   CD2   aromatic  1.393  0.020  1.393
 0ZG  CD1  CE1   aromatic  1.393  0.020  1.393
 0ZG  CD1  HD1   single    0.930  0.020  1.080
 0ZG  CD2  CE2   aromatic  1.385  0.020  1.385
 0ZG  CD2  HD2   single    0.930  0.020  1.080
 0ZG  CE1  CZ    aromatic  1.393  0.020  1.393
 0ZG  CE1  CF    single    1.490  0.020  1.490
 0ZG  CE2  CZ    aromatic  1.388  0.020  1.388
 0ZG  CE2  HE2   single    0.930  0.020  1.080
 0ZG  CZ   HZ    single    0.930  0.020  1.080
 0ZG  CF   NG1   double    1.278  0.020  1.278
 0ZG  CF   NG2   single    1.366  0.020  1.366
 0ZG  NG1  HG1   single    0.890  0.020  1.040
 0ZG  NG2  HG21  single    0.890  0.020  1.040
 0ZG  NG2  HG22  single    0.890  0.020  1.040
 0ZG  S    N     single    1.647  0.020  1.647
 0ZG  N1   C7    single    1.342  0.020  1.342
 0ZG  S    O2S   double    1.454  0.020  1.454

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
 0ZG  N     S    C1    106.92  3.000
 0ZG  N     S    O2S   105.51  3.000
 0ZG  C1    S    O2S   108.76  3.000
 0ZG  O2S   S    O1S   120.03  3.000
 0ZG  N     S    O1S   107.38  3.000
 0ZG  C1    S    O1S   107.57  3.000
 0ZG  C6    C1   C2    120.80  3.000
 0ZG  C6    C1   S     120.15  3.000
 0ZG  C2    C1   S     119.02  3.000
 0ZG  H2    C2   C3    119.71  3.000
 0ZG  H2    C2   C1    121.04  3.000
 0ZG  C3    C2   C1    119.24  3.000
 0ZG  H3    C3   C4    119.76  3.000
 0ZG  H3    C3   C2    119.08  3.000
 0ZG  C4    C3   C2    121.15  3.000
 0ZG  C     C4   C5    121.00  3.000
 0ZG  C     C4   C3    120.56  3.000
 0ZG  C5    C4   C3    118.44  3.000
 0ZG  H5    C5   C6    119.03  3.000
 0ZG  H5    C5   C4    119.77  3.000
 0ZG  C6    C5   C4    121.20  3.000
 0ZG  H6    C6   C5    119.76  3.000
 0ZG  H6    C6   C1    121.07  3.000
 0ZG  C5    C6   C1    119.17  3.000
 0ZG  H3A   C    H2A   108.23  3.000
 0ZG  H3A   C    H1    107.20  3.000
 0ZG  H2A   C    H1    107.60  3.000
 0ZG  H3A   C    C4    111.33  3.000
 0ZG  H2A   C    C4    111.47  3.000
 0ZG  H1    C    C4    110.81  3.000
 0ZG  C7    N1   C61   126.10  3.000
 0ZG  C7    N1   C21   120.52  3.000
 0ZG  C61   N1   C21   113.25  3.000
 0ZG  H22   C21  H21   107.68  3.000
 0ZG  H22   C21  C31   111.16  3.000
 0ZG  H21   C21  C31   110.08  3.000
 0ZG  H22   C21  N1    109.21  3.000
 0ZG  H21   C21  N1    108.39  3.000
 0ZG  C31   C21  N1    110.24  3.000
 0ZG  H32   C31  H31   107.08  3.000
 0ZG  H32   C31  C41   109.91  3.000
 0ZG  H31   C31  C41   110.56  3.000
 0ZG  H32   C31  C21   108.90  3.000
 0ZG  H31   C31  C21   109.09  3.000
 0ZG  C41   C31  C21   111.19  3.000
 0ZG  H42   C41  H41   106.61  3.000
 0ZG  H42   C41  C51   110.33  3.000
 0ZG  H41   C41  C51   109.25  3.000
 0ZG  H42   C41  C31   110.40  3.000
 0ZG  H41   C41  C31   109.34  3.000
 0ZG  C51   C41  C31   110.81  3.000
 0ZG  H52   C51  H51   107.27  3.000
 0ZG  H52   C51  C61   108.99  3.000
 0ZG  H51   C51  C61   108.99  3.000
 0ZG  H52   C51  C41   109.99  3.000
 0ZG  H51   C51  C41   110.80  3.000
 0ZG  C61   C51  C41   110.73  3.000
 0ZG  H62   C61  H61   106.26  3.000
 0ZG  H62   C61  C51   109.86  3.000
 0ZG  H61   C61  C51   110.60  3.000
 0ZG  H62   C61  N1    107.89  3.000
 0ZG  H61   C61  N1    111.26  3.000
 0ZG  C51   C61  N1    110.83  3.000
 0ZG  H     N    CA    114.00  3.000
 0ZG  H     N    S     112.11  3.000
 0ZG  CA    N    S     119.36  3.000
 0ZG  HA    CA   CB    109.00  3.000
 0ZG  HA    CA   C7    111.76  3.000
 0ZG  CB    CA   C7    109.59  3.000
 0ZG  HA    CA   N     110.00  3.000
 0ZG  CB    CA   N     110.40  1.500
 0ZG  C7    CA   N     110.02  3.000
 0ZG  O     C7   CA    118.15  3.000
 0ZG  O     C7   N1    123.34  3.000
 0ZG  CA    C7   N1    118.46  3.000
 0ZG  HB3   CB   HB2   106.79  3.000
 0ZG  HB3   CB   CG    110.28  3.000
 0ZG  HB2   CB   CG    110.61  3.000
 0ZG  HB3   CB   CA    109.12  3.000
 0ZG  HB2   CB   CA    108.51  3.000
 0ZG  CG    CB   CA    111.40  3.000
 0ZG  CD2   CG   CD1   118.87  3.000
 0ZG  CD2   CG   CB    120.24  3.000
 0ZG  CD1   CG   CB    120.86  3.000
 0ZG  HD1   CD1  CE1   119.01  3.000
 0ZG  HD1   CD1  CG    119.64  3.000
 0ZG  CE1   CD1  CG    121.35  3.000
 0ZG  HD2   CD2  CE2   119.65  3.000
 0ZG  HD2   CD2  CG    119.91  3.000
 0ZG  CE2   CD2  CG    120.44  3.000
 0ZG  CF    CE1  CZ    121.81  3.000
 0ZG  CF    CE1  CD1   119.20  3.000
 0ZG  CZ    CE1  CD1   118.98  3.000
 0ZG  HE2   CE2  CZ    119.74  3.000
 0ZG  HE2   CE2  CD2   120.03  3.000
 0ZG  CZ    CE2  CD2   120.23  3.000
 0ZG  HZ    CZ   CE2   118.89  3.000
 0ZG  HZ    CZ   CE1   120.97  3.000
 0ZG  CE2   CZ   CE1   120.13  3.000
 0ZG  NG2   CF   NG1   125.86  3.000
 0ZG  NG2   CF   CE1   115.39  3.000
 0ZG  NG1   CF   CE1   118.69  3.000
 0ZG  HG1   NG1  CF    111.01  3.000
 0ZG  HG22  NG2  HG21  113.63  3.000
 0ZG  HG22  NG2  CF    117.35  3.000
 0ZG  HG21  NG2  CF    118.59  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
 0ZG  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 0ZG  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 0ZG  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 0ZG  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 0ZG  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 0ZG  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 0ZG  CONST_07  CZ    CE1  CD1  CG      0.00   0.0  0
 0ZG  CONST_08  CZ    CE2  CD2  CG      0.00   0.0  0
 0ZG  CONST_09  CE2   CD2  CG   CD1     0.00   0.0  0
 0ZG  CONST_10  CE2   CZ   CE1  CD1     0.00   0.0  0
 0ZG  CONST_11  CE1   CD1  CG   CD2     0.00   0.0  0
 0ZG  CONST_12  CE1   CZ   CE2  CD2     0.00   0.0  0
 0ZG  CONST_13  C3    C2   C1   S     180.00   0.0  0
 0ZG  CONST_14  C5    C6   C1   S     180.00   0.0  0
 0ZG  CONST_15  C     C4   C3   C2    180.00   0.0  0
 0ZG  CONST_16  C     C4   C5   C6    180.00   0.0  0
 0ZG  CONST_17  CE1   CD1  CG   CB    180.00   0.0  0
 0ZG  CONST_18  CE2   CD2  CG   CB    180.00   0.0  0
 0ZG  CONST_19  CF    CE1  CD1  CG    180.00   0.0  0
 0ZG  CONST_20  CF    CE1  CZ   CE2   180.00   0.0  0
 0ZG  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 0ZG  CONST_22  H5    C5   C6   C1    180.00   0.0  0
 0ZG  CONST_23  H6    C6   C1   C2    180.00   0.0  0
 0ZG  CONST_24  H2    C2   C3   C4    180.00   0.0  0
 0ZG  CONST_25  HE2   CE2  CD2  CG    180.00   0.0  0
 0ZG  CONST_26  HD2   CD2  CG   CD1   180.00   0.0  0
 0ZG  CONST_27  HZ    CZ   CE1  CD1   180.00   0.0  0
 0ZG  CONST_28  HD1   CD1  CG   CD2   180.00   0.0  0
 0ZG  CONST_29  CA    C7   N1   C21   180.00   0.0  0
 0ZG  CONST_30  O     C7   N1   C21     0.00   0.0  0
 0ZG  CONST_31  CA    C7   N1   C61     0.00   0.0  0
 0ZG  CONST_32  O     C7   N1   C61   180.00   0.0  0
 0ZG  CONST_33  HG1   NG1  CF   CE1   180.00   0.0  0
 0ZG  CONST_35  HG22  NG2  CF   CE1   180.00   0.0  0
 0ZG  Var_01    C41   C31  C21  N1     54.98  30.0  1
 0ZG  Var_02    C41   C51  C61  N1    -54.99  30.0  1
 0ZG  Var_03    C51   C61  N1   C21    58.85  30.0  1
 0ZG  Var_04    C51   C41  C31  C21   -53.05  30.0  1
 0ZG  Var_05    C61   N1   C21  C31   -58.56  30.0  1
 0ZG  Var_06    C61   C51  C41  C31    52.76  30.0  1
 0ZG  Var_07    C2    C1   S    O1S  -173.66  30.0  2
 0ZG  Var_08    CD1   CG   CB   CA     96.16  30.0  2
 0ZG  Var_09    NG1   CF   CE1  CD1   -22.50  30.0  2
 0ZG  Var_10    H1    C    C4   C3     76.71  30.0  2
 0ZG  Var_11    CA    N    S    C1     57.95  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
 0ZG  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
 0ZG  plan-1  S     0.020
 0ZG  plan-1  C1    0.020
 0ZG  plan-1  C2    0.020
 0ZG  plan-1  C3    0.020
 0ZG  plan-1  C4    0.020
 0ZG  plan-1  C5    0.020
 0ZG  plan-1  C6    0.020
 0ZG  plan-1  C     0.020
 0ZG  plan-1  H2    0.020
 0ZG  plan-1  H3    0.020
 0ZG  plan-1  H5    0.020
 0ZG  plan-1  H6    0.020
 0ZG  plan-2  CB    0.020
 0ZG  plan-2  CG    0.020
 0ZG  plan-2  CD1   0.020
 0ZG  plan-2  CD2   0.020
 0ZG  plan-2  CE1   0.020
 0ZG  plan-2  CE2   0.020
 0ZG  plan-2  CZ    0.020
 0ZG  plan-2  CF    0.020
 0ZG  plan-2  HD1   0.020
 0ZG  plan-2  HD2   0.020
 0ZG  plan-2  HE2   0.020
 0ZG  plan-2  HZ    0.020
 0ZG  plan-3  N1    0.020
 0ZG  plan-3  C21   0.020
 0ZG  plan-3  C61   0.020
 0ZG  plan-3  CA    0.020
 0ZG  plan-3  C7    0.020
 0ZG  plan-3  O     0.020
 0ZG  plan-4  CE1   0.020
 0ZG  plan-4  CF    0.020
 0ZG  plan-4  NG1   0.020
 0ZG  plan-4  NG2   0.020
 0ZG  plan-4  HG1   0.020
 0ZG  plan-4  HG21  0.020
 0ZG  plan-4  HG22  0.020

