# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 07:02:14 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2ccc(CN(C3CCC3)[S](=O)(=O)c4ccccc4)c(F)c2
#
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
 3SN  3SN  N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide  ligand  59  31  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3SN
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
 3SN  C14  C  CR6   0   0.565   0.4849   1.4614   0.1781
 3SN  C5   C  CH2   0  -0.317   5.6524  -1.6939   0.8468
 3SN  C6   C  CH2   0  -0.300   4.2040  -1.4737   0.4480
 3SN  C11  C  CR16  0  -0.336   1.5084  -0.7670   1.3796
 3SN  C8   C  CH2   0  -0.298   4.6380   0.8987   0.2154
 3SN  C9   C  CH2   0  -0.322   6.0831   0.6523   0.6192
 3SN  C10  C  CR6   0   0.381   2.3974   0.1200   0.7530
 3SN  C12  C  CR16  0  -0.268   0.1483  -0.5295   1.3715
 3SN  C13  C  CR6   0  -0.068  -0.4117   0.5931   0.7695
 3SN  C1   C  CH3   0  -0.805   8.1929   0.1555  -1.3006
 3SN  O3   O  O     0  -0.505   7.6836  -2.1517  -0.9839
 3SN  N4   N  NT    0  -0.441   6.4975  -0.6827   0.2476
 3SN  N7   N  NT    0  -0.524   3.7689  -0.1196   0.7735
 3SN  C15  C  CR16  0  -0.524   1.8505   1.2536   0.1416
 3SN  F16  F  F     0  -0.311   0.0159   2.5746  -0.4133
 3SN  C17  C  CH2   0  -0.417  -1.8897   0.8483   0.8047
 3SN  N18  N  N     0  -0.568  -2.5085   1.0120  -0.5138
 3SN  C19  C  C     0  -0.103  -3.4993   2.0708  -0.6647
 3SN  C20  C  C     0  -0.456  -4.6622   2.2522   0.3322
 3SN  C21  C  C     0  -0.454  -4.5209   3.7691   0.0969
 3SN  C22  C  C     0  -0.444  -3.0825   3.5256  -0.4018
 3SN  S23  S  S     0   1.366  -2.7540  -0.3778  -1.3768
 3SN  O24  O  OS    0  -0.651  -3.1408   0.0101  -2.7237
 3SN  O25  O  OS    0  -0.637  -1.5851  -1.2169  -1.1818
 3SN  C26  C  CR6   0  -0.182  -4.1358  -1.1951  -0.6228
 3SN  C27  C  CR16  0  -0.236  -5.4224  -0.8944  -1.0539
 3SN  C28  C  CR16  0  -0.244  -6.5014  -1.4955  -0.4252
 3SN  C29  C  CR16  0  -0.236  -6.2929  -2.3873   0.6194
 3SN  C30  C  CR16  0  -0.245  -5.0029  -2.6886   1.0345
 3SN  C31  C  CR16  0  -0.243  -3.9138  -2.0967   0.4115
 3SN  H1   H  HCH2  0   0.248   5.7480  -1.6375   1.9356
 3SN  H2   H  HCH2  0   0.271   5.9729  -2.6823   0.5308
 3SN  H3   H  HCH2  0   0.228   4.0875  -1.6709  -0.6272
 3SN  H4   H  HCH2  0   0.263   3.5980  -2.2033   0.9799
 3SN  H5   H  HCR6  0   0.265   1.8766  -1.6454   1.8907
 3SN  H6   H  HCH2  0   0.262   4.3471   1.8751   0.6041
 3SN  H7   H  HCH2  0   0.223   4.5689   0.9432  -0.8822
 3SN  H8   H  HCH2  0   0.282   6.7142   1.4082   0.1607
 3SN  H9   H  HCH2  0   0.253   6.1817   0.7615   1.7035
 3SN  H10  H  HCR6  0   0.256  -0.5059  -1.2410   1.8614
 3SN  H11  H  HCH3  0   0.269   8.9288  -0.2425  -1.9942
 3SN  H12  H  HCH3  0   0.264   7.5263   0.8199  -1.8513
 3SN  H13  H  HCH3  0   0.267   8.7137   0.7581  -0.5561
 3SN  H14  H  HCR6  0   0.285   2.4610   1.9779  -0.3795
 3SN  H15  H  HCH2  0   0.275  -2.3766   0.0572   1.3866
 3SN  H16  H  HCH2  0   0.288  -2.0924   1.7652   1.3587
 3SN  H17  H  H     0   0.283  -3.8981   2.0169  -1.6769
 3SN  H18  H  H     0   0.244  -5.6134   1.7764   0.0958
 3SN  H19  H  H     0   0.239  -4.3767   1.9814   1.3505
 3SN  H20  H  H     0   0.235  -5.1748   4.1162  -0.7035
 3SN  H21  H  H     0   0.241  -4.6432   4.4224   0.9591
 3SN  H22  H  H     0   0.237  -2.3662   3.6208   0.4144
 3SN  H23  H  H     0   0.244  -2.7156   4.0964  -1.2542
 3SN  H24  H  HCR6  0   0.287  -5.5879  -0.2075  -1.8726
 3SN  H25  H  HCR6  0   0.274  -7.5061  -1.2710  -0.7568
 3SN  H26  H  HCR6  0   0.273  -7.1385  -2.8535   1.1073
 3SN  H27  H  HCR6  0   0.274  -4.8415  -3.3919   1.8401
 3SN  H28  H  HCR6  0   0.285  -2.9103  -2.3503   0.7254
 3SN  C2   C  C     0   0.514   7.4386  -0.9928  -0.6725

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
 3SN  F16  C14  single    1.345  0.020  1.345
 3SN  C9   C8   single    1.521  0.020  1.521
 3SN  C9   N4   single    1.446  0.020  1.446
 3SN  C15  C14  aromatic  1.382  0.020  1.382
 3SN  C15  C10  aromatic  1.399  0.020  1.399
 3SN  N7   C10  single    1.392  0.020  1.392
 3SN  N7   C8   single    1.450  0.020  1.450
 3SN  N7   C6   single    1.459  0.020  1.459
 3SN  C14  C13  aromatic  1.381  0.020  1.381
 3SN  C10  C11  aromatic  1.404  0.020  1.404
 3SN  C13  C17  single    1.500  0.020  1.500
 3SN  C13  C12  aromatic  1.392  0.020  1.392
 3SN  C11  C12  aromatic  1.381  0.020  1.381
 3SN  C5   N4   single    1.448  0.020  1.448
 3SN  C5   C6   single    1.518  0.020  1.518
 3SN  C30  C31  aromatic  1.387  0.020  1.387
 3SN  C30  C29  aromatic  1.388  0.020  1.388
 3SN  C17  N18  single    1.466  0.020  1.466
 3SN  N4   C2   single    1.352  0.020  1.352
 3SN  C31  C26  aromatic  1.390  0.020  1.390
 3SN  C29  C28  aromatic  1.389  0.020  1.389
 3SN  C2   C1   single    1.511  0.020  1.511
 3SN  C2   O3   double    1.225  0.020  1.225
 3SN  O24  S23  double    1.454  0.020  1.454
 3SN  N18  S23  single    1.654  0.020  1.654
 3SN  N18  C19  single    1.458  0.020  1.458
 3SN  C26  S23  single    1.774  0.020  1.774
 3SN  C26  C27  aromatic  1.390  0.020  1.390
 3SN  S23  O25  double    1.452  0.020  1.452
 3SN  C28  C27  aromatic  1.386  0.020  1.386
 3SN  C22  C19  single    1.536  0.020  1.536
 3SN  C22  C21  single    1.542  0.020  1.542
 3SN  C20  C19  single    1.542  0.020  1.542
 3SN  C20  C21  single    1.542  0.020  1.542
 3SN  C5   H1   single    0.970  0.020  1.090
 3SN  C5   H2   single    0.970  0.020  1.090
 3SN  C6   H3   single    0.970  0.020  1.090
 3SN  C6   H4   single    0.970  0.020  1.090
 3SN  C11  H5   single    0.930  0.020  1.080
 3SN  C8   H6   single    0.970  0.020  1.090
 3SN  C8   H7   single    0.970  0.020  1.090
 3SN  C9   H8   single    0.970  0.020  1.090
 3SN  C9   H9   single    0.970  0.020  1.090
 3SN  C12  H10  single    0.930  0.020  1.080
 3SN  C1   H11  single    0.970  0.020  1.090
 3SN  C1   H12  single    0.970  0.020  1.090
 3SN  C1   H13  single    0.970  0.020  1.090
 3SN  C15  H14  single    0.930  0.020  1.080
 3SN  C17  H15  single    0.970  0.020  1.090
 3SN  C17  H16  single    0.970  0.020  1.090
 3SN  C19  H17  single    0.970  0.020  1.090
 3SN  C20  H18  single    0.970  0.020  1.090
 3SN  C20  H19  single    0.970  0.020  1.090
 3SN  C21  H20  single    0.970  0.020  1.090
 3SN  C21  H21  single    0.970  0.020  1.090
 3SN  C22  H22  single    0.970  0.020  1.090
 3SN  C22  H23  single    0.970  0.020  1.090
 3SN  C27  H24  single    0.930  0.020  1.080
 3SN  C28  H25  single    0.930  0.020  1.080
 3SN  C29  H26  single    0.930  0.020  1.080
 3SN  C30  H27  single    0.930  0.020  1.080
 3SN  C31  H28  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
 3SN  F16  C14  C15  117.22  3.000
 3SN  C15  C14  C13  123.94  3.000
 3SN  F16  C14  C13  118.84  3.000
 3SN  H2   C5   H1   108.09  3.000
 3SN  H2   C5   N4   110.06  3.000
 3SN  H1   C5   N4   108.96  3.000
 3SN  H2   C5   C6   109.70  3.000
 3SN  H1   C5   C6   109.70  3.000
 3SN  N4   C5   C6   110.29  3.000
 3SN  H4   C6   H3   107.40  3.000
 3SN  H4   C6   N7   110.32  3.000
 3SN  H3   C6   N7   110.67  3.000
 3SN  H4   C6   C5   107.81  3.000
 3SN  H3   C6   C5   109.39  3.000
 3SN  N7   C6   C5   111.13  3.000
 3SN  H5   C11  C12  118.56  3.000
 3SN  H5   C11  C10  120.59  3.000
 3SN  C12  C11  C10  120.84  3.000
 3SN  H7   C8   H6   107.61  3.000
 3SN  H7   C8   N7   111.99  3.000
 3SN  H6   C8   N7   109.37  3.000
 3SN  H7   C8   C9   109.33  3.000
 3SN  H6   C8   C9   107.70  3.000
 3SN  N7   C8   C9   110.70  3.000
 3SN  H9   C9   H8   107.24  3.000
 3SN  H9   C9   N4   108.72  3.000
 3SN  H8   C9   N4   111.56  3.000
 3SN  H9   C9   C8   109.43  3.000
 3SN  H8   C9   C8   109.10  3.000
 3SN  N4   C9   C8   110.71  3.000
 3SN  C15  C10  N7   122.06  3.000
 3SN  N7   C10  C11  120.57  3.000
 3SN  C15  C10  C11  117.35  3.000
 3SN  H10  C12  C13  118.84  3.000
 3SN  H10  C12  C11  118.63  3.000
 3SN  C13  C12  C11  122.52  3.000
 3SN  C17  C13  C12  121.57  3.000
 3SN  C12  C13  C14  115.55  3.000
 3SN  C17  C13  C14  122.86  3.000
 3SN  H13  C1   H12  107.47  3.000
 3SN  H13  C1   H11  108.35  3.000
 3SN  H12  C1   H11  108.35  3.000
 3SN  H13  C1   C2   112.00  3.000
 3SN  H12  C1   C2   111.58  3.000
 3SN  H11  C1   C2   108.97  3.000
 3SN  C2   N4   C9   125.87  3.000
 3SN  C2   N4   C5   121.85  3.000
 3SN  C9   N4   C5   111.79  3.000
 3SN  C10  N7   C8   117.63  3.000
 3SN  C8   N7   C6   112.77  3.000
 3SN  C10  N7   C6   116.75  3.000
 3SN  H14  C15  C10  122.18  3.000
 3SN  H14  C15  C14  118.03  3.000
 3SN  C10  C15  C14  119.77  3.000
 3SN  H16  C17  H15  104.75  3.000
 3SN  H16  C17  N18  106.54  3.000
 3SN  H15  C17  N18  111.76  3.000
 3SN  H16  C17  C13  109.76  3.000
 3SN  H15  C17  C13  109.11  3.000
 3SN  N18  C17  C13  114.45  3.000
 3SN  S23  N18  C19  117.09  3.000
 3SN  C19  N18  C17  117.46  3.000
 3SN  S23  N18  C17  115.98  3.000
 3SN  H17  C19  C22  107.77  3.000
 3SN  H17  C19  C20  109.29  3.000
 3SN  C22  C19  C20   89.00  3.000
 3SN  H17  C19  N18  108.00  3.000
 3SN  C20  C19  N18  122.07  3.000
 3SN  C22  C19  N18  119.06  3.000
 3SN  H19  C20  H18  108.81  3.000
 3SN  H19  C20  C21  111.25  3.000
 3SN  H18  C20  C21  118.47  3.000
 3SN  H19  C20  C19  112.11  3.000
 3SN  H18  C20  C19  117.82  3.000
 3SN  C21  C20  C19   87.02  3.000
 3SN  H21  C21  H20  108.84  3.000
 3SN  H21  C21  C22  117.11  3.000
 3SN  H20  C21  C22  111.86  3.000
 3SN  H21  C21  C20  117.35  3.000
 3SN  H20  C21  C20  111.73  3.000
 3SN  C22  C21  C20   88.82  3.000
 3SN  H23  C22  H22  108.59  3.000
 3SN  H23  C22  C21  118.98  3.000
 3SN  H22  C22  C21  110.92  3.000
 3SN  H23  C22  C19  116.98  3.000
 3SN  H22  C22  C19  112.90  3.000
 3SN  C21  C22  C19   87.24  3.000
 3SN  C26  S23  O25  107.68  3.000
 3SN  O25  S23  O24  119.52  3.000
 3SN  C26  S23  O24  108.03  3.000
 3SN  O25  S23  N18  107.22  3.000
 3SN  C26  S23  N18  106.32  3.000
 3SN  O24  S23  N18  107.38  3.000
 3SN  C31  C26  C27  121.27  3.000
 3SN  C27  C26  S23  119.32  3.000
 3SN  C31  C26  S23  119.40  3.000
 3SN  H24  C27  C28  119.98  3.000
 3SN  H24  C27  C26  120.93  3.000
 3SN  C28  C27  C26  119.09  3.000
 3SN  H25  C28  C29  120.21  3.000
 3SN  H25  C28  C27  119.61  3.000
 3SN  C29  C28  C27  120.18  3.000
 3SN  H26  C29  C30  119.87  3.000
 3SN  H26  C29  C28  119.89  3.000
 3SN  C30  C29  C28  120.24  3.000
 3SN  H27  C30  C31  119.66  3.000
 3SN  H27  C30  C29  120.17  3.000
 3SN  C31  C30  C29  120.17  3.000
 3SN  H28  C31  C30  119.87  3.000
 3SN  H28  C31  C26  121.08  3.000
 3SN  C30  C31  C26  119.05  3.000
 3SN  N4   C2   O3   121.95  3.000
 3SN  O3   C2   C1   120.91  3.000
 3SN  N4   C2   C1   117.14  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
 3SN  CONST_01  C11  C10  C15  C14     0.00   0.0  0
 3SN  CONST_02  C11  C12  C13  C14     0.00   0.0  0
 3SN  CONST_03  C13  C14  C15  C10     0.00   0.0  0
 3SN  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 3SN  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 3SN  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 3SN  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 3SN  CONST_08  C29  C28  C27  C26     0.00   0.0  0
 3SN  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 3SN  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 3SN  CONST_11  C31  C30  C29  C28     0.00   0.0  0
 3SN  CONST_12  C31  C26  C27  C28     0.00   0.0  0
 3SN  CONST_13  N7   C10  C15  C14   180.00   0.0  0
 3SN  CONST_14  N7   C10  C11  C12   180.00   0.0  0
 3SN  CONST_15  C17  C13  C12  C11   180.00   0.0  0
 3SN  CONST_16  F16  C14  C15  C10   180.00   0.0  0
 3SN  CONST_17  F16  C14  C13  C12   180.00   0.0  0
 3SN  CONST_18  C17  C13  C14  C15   180.00   0.0  0
 3SN  CONST_19  C30  C31  C26  S23   180.00   0.0  0
 3SN  CONST_20  C28  C27  C26  S23   180.00   0.0  0
 3SN  CONST_21  H10  C12  C13  C14   180.00   0.0  0
 3SN  CONST_22  H14  C15  C10  C11   180.00   0.0  0
 3SN  CONST_23  H5   C11  C12  C13   180.00   0.0  0
 3SN  CONST_24  H27  C30  C31  C26   180.00   0.0  0
 3SN  CONST_25  H25  C28  C27  C26   180.00   0.0  0
 3SN  CONST_26  H28  C31  C26  C27   180.00   0.0  0
 3SN  CONST_27  H26  C29  C28  C27   180.00   0.0  0
 3SN  CONST_28  H24  C27  C28  C29   180.00   0.0  0
 3SN  CONST_29  C1   C2   N4   C5    180.00   0.0  0
 3SN  CONST_30  O3   C2   N4   C5      0.00   0.0  0
 3SN  CONST_31  C1   C2   N4   C9      0.00   0.0  0
 3SN  CONST_32  O3   C2   N4   C9    180.00   0.0  0
 3SN  Var_01    C8   C9   N4   C5    -57.80  30.0  1
 3SN  Var_02    C10  N7   C6   C5   -165.44  30.0  1
 3SN  Var_03    C15  C10  N7   C6   -134.66  30.0  2
 3SN  Var_04    C9   C8   N7   C6    -53.64  30.0  1
 3SN  Var_05    C9   N4   C5   C6     57.47  30.0  1
 3SN  Var_06    N7   C8   C9   N4     54.95  30.0  1
 3SN  Var_07    N7   C6   C5   N4    -54.60  30.0  1
 3SN  Var_08    C20  C21  C22  C19    21.09  30.0  1
 3SN  Var_09    N18  C17  C13  C14    57.94  30.0  2
 3SN  Var_10    C19  N18  C17  C13  -137.94  30.0  3
 3SN  Var_11    C31  C26  S23  N18   -89.67  30.0  2
 3SN  Var_12    C26  S23  N18  C19   -70.96  30.0  3
 3SN  Var_13    H11  C1   C2   N4    178.46  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
 3SN  chir_01  C19  N18  C22  C20  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
 3SN  plan-1  C14  0.020
 3SN  plan-1  C11  0.020
 3SN  plan-1  C10  0.020
 3SN  plan-1  C12  0.020
 3SN  plan-1  C13  0.020
 3SN  plan-1  N7   0.020
 3SN  plan-1  C15  0.020
 3SN  plan-1  F16  0.020
 3SN  plan-1  C17  0.020
 3SN  plan-1  H5   0.020
 3SN  plan-1  H10  0.020
 3SN  plan-1  H14  0.020
 3SN  plan-2  S23  0.020
 3SN  plan-2  C26  0.020
 3SN  plan-2  C27  0.020
 3SN  plan-2  C28  0.020
 3SN  plan-2  C29  0.020
 3SN  plan-2  C30  0.020
 3SN  plan-2  C31  0.020
 3SN  plan-2  H24  0.020
 3SN  plan-2  H25  0.020
 3SN  plan-2  H26  0.020
 3SN  plan-2  H27  0.020
 3SN  plan-2  H28  0.020
 3SN  plan-3  C5   0.020
 3SN  plan-3  C9   0.020
 3SN  plan-3  C1   0.020
 3SN  plan-3  O3   0.020
 3SN  plan-3  N4   0.020
 3SN  plan-3  C2   0.020

