# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 08:34:31 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(Cc1ccc(cc1)N2CCN(CC2)C(C)=O)[S](=O)(=O)Cc3ccccc3
#
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
 3SX  3SX  N-[4-(4-acetylpiperazin-1-yl)benzyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide  ligand  64  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3SX
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
 3SX  C4   C  CH2   0  -0.268   2.2370   2.2383  -0.3231
 3SX  C14  C  CH2   0  -0.300  -4.5576  -0.7280  -0.8342
 3SX  C6   C  CH2   0  -0.398   1.4272   0.6585   1.4360
 3SX  C11  C  CR16  0  -0.315  -2.3392   1.1619   1.4847
 3SX  C7   C  CR6   0   0.105  -0.0401   0.4844   1.1483
 3SX  C8   C  CR16  0  -0.260  -0.4912  -0.4837   0.2616
 3SX  C9   C  CR16  0  -0.345  -1.8410  -0.6344  -0.0168
 3SX  C10  C  CR6   0   0.355  -2.7976   0.1963   0.5797
 3SX  C12  C  CR16  0  -0.291  -0.9893   1.2958   1.7596
 3SX  C3   C  CH3   0  -0.654   1.2042   4.0076  -1.7166
 3SX  C1   C  CH3   0  -0.646   0.9508   1.6049  -2.4163
 3SX  C2   C  CH1   0  -0.241   1.0579   2.5654  -1.2408
 3SX  N5   N  N     0  -0.571   2.2148   0.8838   0.2259
 3SX  N13  N  NT    0  -0.522  -4.1564   0.1171   0.2702
 3SX  C15  C  CH2   0  -0.312  -5.9576  -0.3558  -1.2968
 3SX  N16  N  NT    0  -0.446  -6.8971  -0.4110  -0.1966
 3SX  C17  C  CH2   0  -0.308  -6.4959   0.4223   0.9192
 3SX  C18  C  CH2   0  -0.303  -5.0982   0.0483   1.3782
 3SX  C19  C  C     0   0.516  -8.0321  -1.1442  -0.1660
 3SX  O20  O  O     0  -0.507  -8.7885  -1.1315   0.7977
 3SX  C21  C  CH3   0  -0.808  -8.3382  -1.9914  -1.3791
 3SX  S22  S  S     0   1.362   3.4156  -0.1661  -0.1493
 3SX  O23  O  OS    0  -0.659   2.9615  -1.5095   0.1873
 3SX  O24  O  OS    0  -0.653   3.8478   0.1070  -1.5118
 3SX  C25  C  CH2   0  -0.708   4.7918   0.2312   0.9467
 3SX  C26  C  CR6   0   0.124   5.9531  -0.6665   0.6593
 3SX  C27  C  CR16  0  -0.281   6.0676  -1.8977   1.2993
 3SX  C28  C  CR16  0  -0.242   7.1345  -2.7383   1.0158
 3SX  C29  C  CR16  0  -0.260   8.0921  -2.3585   0.0841
 3SX  C30  C  CR16  0  -0.242   7.9808  -1.1331  -0.5601
 3SX  C31  C  CR16  0  -0.283   6.9131  -0.2933  -0.2770
 3SX  H1   H  HCH2  0   0.250   3.1669   2.3962  -0.8722
 3SX  H2   H  HCH2  0   0.248   2.2510   2.9406   0.5167
 3SX  H4   H  HCH2  0   0.219  -4.5304  -1.7969  -0.5717
 3SX  H5   H  HCH2  0   0.265   1.5728   1.5067   2.1115
 3SX  H6   H  HCH2  0   0.278   1.8085  -0.2189   1.9593
 3SX  H7   H  HCR6  0   0.258  -3.0357   1.8424   1.9577
 3SX  H8   H  HCR6  0   0.242   0.2188  -1.1401  -0.2274
 3SX  H9   H  HCR6  0   0.265  -2.1375  -1.4167  -0.7025
 3SX  H10  H  HCR6  0   0.248  -0.6698   2.0705   2.4473
 3SX  H11  H  HCH3  0   0.232   0.3523   4.3051  -2.3289
 3SX  H12  H  HCH3  0   0.227   1.2668   4.7039  -0.8784
 3SX  H13  H  HCH3  0   0.216   2.1055   4.1314  -2.3223
 3SX  H14  H  HCH3  0   0.231   0.8209   0.5757  -2.0833
 3SX  H15  H  HCH3  0   0.222   0.0916   1.8576  -3.0394
 3SX  H16  H  HCH3  0   0.213   1.8428   1.6467  -3.0441
 3SX  H17  H  HCH1  0   0.235   0.1375   2.4945  -0.6540
 3SX  H18  H  HCH2  0   0.247  -5.9423   0.6605  -1.7041
 3SX  H19  H  HCH2  0   0.279  -6.2537  -1.0237  -2.1008
 3SX  H20  H  HCH2  0   0.243  -6.5106   1.4724   0.6092
 3SX  H21  H  HCH2  0   0.268  -7.1981   0.3036   1.7393
 3SX  H22  H  HCH2  0   0.224  -5.1165  -0.9632   1.8109
 3SX  H23  H  HCH2  0   0.262  -4.8028   0.7338   2.1697
 3SX  H24  H  HCH3  0   0.265  -7.5626  -2.7382  -1.5529
 3SX  H25  H  HCH3  0   0.269  -9.2816  -2.5073  -1.2224
 3SX  H26  H  HCH3  0   0.266  -8.4212  -1.3897  -2.2844
 3SX  H27  H  HCH2  0   0.318   5.0313   1.2823   0.7760
 3SX  H28  H  HCH2  0   0.319   4.4245   0.1222   1.9686
 3SX  H29  H  HCR6  0   0.256   5.3244  -2.1964   2.0281
 3SX  H30  H  HCR6  0   0.260   7.2178  -3.6912   1.5218
 3SX  H31  H  HCR6  0   0.260   8.9237  -3.0149  -0.1369
 3SX  H32  H  HCR6  0   0.259   8.7264  -0.8308  -1.2838
 3SX  H33  H  HCR6  0   0.256   6.8324   0.6633  -0.7782
 3SX  H3   H  HCH2  0   0.261  -3.8790  -0.5779  -1.6744

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
 3SX  C1   C2   single    1.522  0.020  1.522
 3SX  O20  C19  double    1.225  0.020  1.225
 3SX  C2   C3   single    1.526  0.020  1.526
 3SX  C2   C4   single    1.530  0.020  1.530
 3SX  C19  C21  single    1.511  0.020  1.511
 3SX  C19  N16  single    1.352  0.020  1.352
 3SX  C15  C14  single    1.521  0.020  1.521
 3SX  C15  N16  single    1.448  0.020  1.448
 3SX  C14  N13  single    1.447  0.020  1.447
 3SX  C4   N5   single    1.462  0.020  1.462
 3SX  N16  C17  single    1.449  0.020  1.449
 3SX  C11  C12  aromatic  1.384  0.020  1.384
 3SX  C11  C10  aromatic  1.401  0.020  1.401
 3SX  C12  C7   aromatic  1.390  0.020  1.390
 3SX  N13  C10  single    1.396  0.020  1.396
 3SX  N13  C18  single    1.456  0.020  1.456
 3SX  N5   C6   single    1.461  0.020  1.461
 3SX  N5   S22  single    1.639  0.020  1.639
 3SX  C10  C9   aromatic  1.400  0.020  1.400
 3SX  C17  C18  single    1.518  0.020  1.518
 3SX  O24  S22  double    1.455  0.020  1.455
 3SX  C7   C6   single    1.505  0.020  1.505
 3SX  C7   C8   aromatic  1.388  0.020  1.388
 3SX  C9   C8   aromatic  1.386  0.020  1.386
 3SX  S22  C25  single    1.804  0.020  1.804
 3SX  S22  O23  double    1.458  0.020  1.458
 3SX  C25  C26  single    1.496  0.020  1.496
 3SX  C27  C26  aromatic  1.392  0.020  1.392
 3SX  C27  C28  aromatic  1.387  0.020  1.387
 3SX  C26  C31  aromatic  1.392  0.020  1.392
 3SX  C28  C29  aromatic  1.389  0.020  1.389
 3SX  C31  C30  aromatic  1.388  0.020  1.388
 3SX  C29  C30  aromatic  1.389  0.020  1.389
 3SX  C4   H1   single    0.970  0.020  1.090
 3SX  C4   H2   single    0.970  0.020  1.090
 3SX  C14  H3   single    0.970  0.020  1.090
 3SX  C14  H4   single    0.970  0.020  1.090
 3SX  C6   H5   single    0.970  0.020  1.090
 3SX  C6   H6   single    0.970  0.020  1.090
 3SX  C11  H7   single    0.930  0.020  1.080
 3SX  C8   H8   single    0.930  0.020  1.080
 3SX  C9   H9   single    0.930  0.020  1.080
 3SX  C12  H10  single    0.930  0.020  1.080
 3SX  C3   H11  single    0.970  0.020  1.090
 3SX  C3   H12  single    0.970  0.020  1.090
 3SX  C3   H13  single    0.970  0.020  1.090
 3SX  C1   H14  single    0.970  0.020  1.090
 3SX  C1   H15  single    0.970  0.020  1.090
 3SX  C1   H16  single    0.970  0.020  1.090
 3SX  C2   H17  single    0.970  0.020  1.090
 3SX  C15  H18  single    0.970  0.020  1.090
 3SX  C15  H19  single    0.970  0.020  1.090
 3SX  C17  H20  single    0.970  0.020  1.090
 3SX  C17  H21  single    0.970  0.020  1.090
 3SX  C18  H22  single    0.970  0.020  1.090
 3SX  C18  H23  single    0.970  0.020  1.090
 3SX  C21  H24  single    0.970  0.020  1.090
 3SX  C21  H25  single    0.970  0.020  1.090
 3SX  C21  H26  single    0.970  0.020  1.090
 3SX  C25  H27  single    0.970  0.020  1.090
 3SX  C25  H28  single    0.970  0.020  1.090
 3SX  C27  H29  single    0.930  0.020  1.080
 3SX  C28  H30  single    0.930  0.020  1.080
 3SX  C29  H31  single    0.930  0.020  1.080
 3SX  C30  H32  single    0.930  0.020  1.080
 3SX  C31  H33  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
 3SX  H2   C4   H1   106.39  3.000
 3SX  H2   C4   N5   107.85  3.000
 3SX  H1   C4   N5   109.63  3.000
 3SX  H2   C4   C2   109.44  3.000
 3SX  H1   C4   C2   108.90  3.000
 3SX  N5   C4   C2   114.32  3.000
 3SX  H4   C14  H3   107.58  3.000
 3SX  H4   C14  C15  109.45  3.000
 3SX  H3   C14  C15  107.75  3.000
 3SX  H4   C14  N13  112.21  3.000
 3SX  H3   C14  N13  109.58  3.000
 3SX  C15  C14  N13  110.14  3.000
 3SX  H6   C6   H5   106.31  3.000
 3SX  H6   C6   N5   109.45  3.000
 3SX  H5   C6   N5   108.67  3.000
 3SX  H6   C6   C7   109.84  3.000
 3SX  H5   C6   C7   109.72  3.000
 3SX  N5   C6   C7   112.64  3.000
 3SX  H7   C11  C12  118.69  3.000
 3SX  H7   C11  C10  120.34  3.000
 3SX  C12  C11  C10  120.94  3.000
 3SX  C12  C7   C8   117.77  3.000
 3SX  C8   C7   C6   121.30  3.000
 3SX  C12  C7   C6   120.93  3.000
 3SX  H8   C8   C9   118.78  3.000
 3SX  H8   C8   C7   119.86  3.000
 3SX  C9   C8   C7   121.36  3.000
 3SX  H9   C9   C10  120.78  3.000
 3SX  H9   C9   C8   118.21  3.000
 3SX  C10  C9   C8   121.00  3.000
 3SX  N13  C10  C9   122.47  3.000
 3SX  C9   C10  C11  117.43  3.000
 3SX  N13  C10  C11  120.07  3.000
 3SX  H10  C12  C7   119.65  3.000
 3SX  H10  C12  C11  118.85  3.000
 3SX  C7   C12  C11  121.47  3.000
 3SX  H13  C3   H12  107.81  3.000
 3SX  H13  C3   H11  107.59  3.000
 3SX  H12  C3   H11  107.58  3.000
 3SX  H13  C3   C2   111.04  3.000
 3SX  H12  C3   C2   111.66  3.000
 3SX  H11  C3   C2   110.99  3.000
 3SX  H16  C1   H15  107.83  3.000
 3SX  H16  C1   H14  108.02  3.000
 3SX  H15  C1   H14  107.42  3.000
 3SX  H16  C1   C2   111.26  3.000
 3SX  H15  C1   C2   110.51  3.000
 3SX  H14  C1   C2   111.63  3.000
 3SX  H17  C2   C1   108.31  3.000
 3SX  H17  C2   C3   108.01  3.000
 3SX  C1   C2   C3   111.25  3.000
 3SX  H17  C2   C4   108.23  3.000
 3SX  C3   C2   C4   108.39  3.000
 3SX  C1   C2   C4   112.50  3.000
 3SX  S22  N5   C6   119.07  3.000
 3SX  S22  N5   C4   119.78  3.000
 3SX  C6   N5   C4   117.52  3.000
 3SX  C18  N13  C10  117.63  3.000
 3SX  C18  N13  C14  111.96  3.000
 3SX  C10  N13  C14  118.17  3.000
 3SX  H19  C15  H18  107.41  3.000
 3SX  H19  C15  N16  111.23  3.000
 3SX  H18  C15  N16  109.09  3.000
 3SX  H19  C15  C14  109.00  3.000
 3SX  H18  C15  C14  109.12  3.000
 3SX  N16  C15  C14  110.91  3.000
 3SX  C19  N16  C17  121.80  3.000
 3SX  C17  N16  C15  112.55  3.000
 3SX  C19  N16  C15  125.65  3.000
 3SX  H21  C17  H20  108.06  3.000
 3SX  H21  C17  C18  109.88  3.000
 3SX  H20  C17  C18  109.53  3.000
 3SX  H21  C17  N16  109.85  3.000
 3SX  H20  C17  N16  109.25  3.000
 3SX  C18  C17  N16  110.24  3.000
 3SX  H23  C18  H22  107.32  3.000
 3SX  H23  C18  C17  108.34  3.000
 3SX  H22  C18  C17  109.27  3.000
 3SX  H23  C18  N13  110.39  3.000
 3SX  H22  C18  N13  110.70  3.000
 3SX  C17  C18  N13  110.73  3.000
 3SX  C21  C19  O20  120.81  3.000
 3SX  C21  C19  N16  117.14  3.000
 3SX  O20  C19  N16  122.05  3.000
 3SX  H26  C21  H25  108.40  3.000
 3SX  H26  C21  H24  107.44  3.000
 3SX  H25  C21  H24  108.38  3.000
 3SX  H26  C21  C19  111.88  3.000
 3SX  H25  C21  C19  109.04  3.000
 3SX  H24  C21  C19  111.58  3.000
 3SX  C25  S22  O24  107.51  3.000
 3SX  C25  S22  O23  107.48  3.000
 3SX  O24  S22  O23  118.80  3.000
 3SX  O23  S22  N5   108.02  3.000
 3SX  C25  S22  N5   106.19  3.000
 3SX  O24  S22  N5   108.17  3.000
 3SX  H28  C25  H27  108.45  3.000
 3SX  H28  C25  C26  112.41  3.000
 3SX  H27  C25  C26  112.18  3.000
 3SX  H28  C25  S22  106.87  3.000
 3SX  H27  C25  S22  106.53  3.000
 3SX  C26  C25  S22  110.09  3.000
 3SX  C31  C26  C27  119.31  3.000
 3SX  C31  C26  C25  120.25  3.000
 3SX  C27  C26  C25  120.42  3.000
 3SX  H29  C27  C28  119.88  3.000
 3SX  H29  C27  C26  119.79  3.000
 3SX  C28  C27  C26  120.33  3.000
 3SX  H30  C28  C29  120.09  3.000
 3SX  H30  C28  C27  119.81  3.000
 3SX  C29  C28  C27  120.10  3.000
 3SX  H31  C29  C30  120.13  3.000
 3SX  H31  C29  C28  120.06  3.000
 3SX  C30  C29  C28  119.81  3.000
 3SX  H32  C30  C31  119.84  3.000
 3SX  H32  C30  C29  120.09  3.000
 3SX  C31  C30  C29  120.07  3.000
 3SX  H33  C31  C30  119.84  3.000
 3SX  H33  C31  C26  119.78  3.000
 3SX  C30  C31  C26  120.38  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
 3SX  CONST_01  C8   C7   C12  C11     0.00   0.0  0
 3SX  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 3SX  CONST_03  C10  C11  C12  C7      0.00   0.0  0
 3SX  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 3SX  CONST_05  C12  C11  C10  C9      0.00   0.0  0
 3SX  CONST_06  C12  C7   C8   C9      0.00   0.0  0
 3SX  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 3SX  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 3SX  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 3SX  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 3SX  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 3SX  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 3SX  CONST_13  N13  C10  C9   C8    180.00   0.0  0
 3SX  CONST_14  N13  C10  C11  C12   180.00   0.0  0
 3SX  CONST_15  C11  C12  C7   C6    180.00   0.0  0
 3SX  CONST_16  C9   C8   C7   C6    180.00   0.0  0
 3SX  CONST_17  C28  C27  C26  C25   180.00   0.0  0
 3SX  CONST_18  C30  C31  C26  C25   180.00   0.0  0
 3SX  CONST_19  H9   C9   C10  C11   180.00   0.0  0
 3SX  CONST_20  H7   C11  C12  C7    180.00   0.0  0
 3SX  CONST_21  H10  C12  C7   C8    180.00   0.0  0
 3SX  CONST_22  H8   C8   C9   C10   180.00   0.0  0
 3SX  CONST_23  H30  C28  C27  C26   180.00   0.0  0
 3SX  CONST_24  H32  C30  C31  C26   180.00   0.0  0
 3SX  CONST_25  H33  C31  C26  C27   180.00   0.0  0
 3SX  CONST_26  H31  C29  C28  C27   180.00   0.0  0
 3SX  CONST_27  H29  C27  C28  C29   180.00   0.0  0
 3SX  CONST_28  O20  C19  N16  C15   180.00   0.0  0
 3SX  CONST_29  C21  C19  N16  C15     0.00   0.0  0
 3SX  CONST_30  O20  C19  N16  C17     0.00   0.0  0
 3SX  CONST_31  C21  C19  N16  C17   180.00   0.0  0
 3SX  Var_01    C17  N16  C15  C14    55.78  30.0  1
 3SX  Var_02    C11  C10  N13  C14   169.36  30.0  2
 3SX  Var_03    C17  C18  N13  C14   -56.85  30.0  1
 3SX  Var_04    C15  C14  N13  C10  -162.01  30.0  1
 3SX  Var_05    N16  C15  C14  N13   -55.19  30.0  1
 3SX  Var_06    N16  C17  C18  N13    55.09  30.0  1
 3SX  Var_07    C18  C17  N16  C15   -55.48  30.0  1
 3SX  Var_08    N5   C6   C7   C8     55.54  30.0  2
 3SX  Var_09    C27  C26  C25  S22   -88.12  30.0  2
 3SX  Var_10    C7   C6   N5   C4     81.03  30.0  3
 3SX  Var_11    C26  C25  S22  N5   -178.99  30.0  3
 3SX  Var_12    H24  C21  C19  N16    61.32  30.0  3
 3SX  Var_13    O24  S22  N5   C4    -33.85  30.0  3
 3SX  Var_14    C2   C4   N5   C6    -84.61  30.0  2
 3SX  Var_15    N5   C4   C2   C3    179.14  30.0  3
 3SX  Var_16    H14  C1   C2   C4     59.60  30.0  3
 3SX  Var_17    H11  C3   C2   C4   -176.66  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
 3SX  plan-1  C6   0.020
 3SX  plan-1  C11  0.020
 3SX  plan-1  C7   0.020
 3SX  plan-1  C8   0.020
 3SX  plan-1  C9   0.020
 3SX  plan-1  C10  0.020
 3SX  plan-1  C12  0.020
 3SX  plan-1  N13  0.020
 3SX  plan-1  H7   0.020
 3SX  plan-1  H8   0.020
 3SX  plan-1  H9   0.020
 3SX  plan-1  H10  0.020
 3SX  plan-2  C25  0.020
 3SX  plan-2  C26  0.020
 3SX  plan-2  C27  0.020
 3SX  plan-2  C28  0.020
 3SX  plan-2  C29  0.020
 3SX  plan-2  C30  0.020
 3SX  plan-2  C31  0.020
 3SX  plan-2  H29  0.020
 3SX  plan-2  H30  0.020
 3SX  plan-2  H31  0.020
 3SX  plan-2  H32  0.020
 3SX  plan-2  H33  0.020
 3SX  plan-3  C15  0.020
 3SX  plan-3  N16  0.020
 3SX  plan-3  C17  0.020
 3SX  plan-3  C19  0.020
 3SX  plan-3  O20  0.020
 3SX  plan-3  C21  0.020

