# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:41:15 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)[S](C)(=O)=O
#
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
 8TY  8TY  1-[4-(methylsulfonyl)piperazin-1-yl]ethan-1-one  ligand  27  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8TY
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
 8TY  N1   N  NR6   0  -0.449  -1.9435   0.0940  -0.3492
 8TY  C4   C  C     0  -0.297   0.1142  -1.1711  -0.0155
 8TY  C5   C  C     0  -0.302   0.1472   1.2740   0.0859
 8TY  C6   C  C     0  -0.311  -1.1941   1.3012  -0.6288
 8TY  C7   C  CH3   0  -0.803   2.7129  -0.0824   1.7527
 8TY  C1   C  CH3   0  -0.806  -3.7703  -1.1916   0.6531
 8TY  C2   C  C     0   0.520  -3.1046   0.1296   0.3482
 8TY  C3   C  C     0  -0.316  -1.2259  -1.1032  -0.7314
 8TY  N2   N  NR6   0  -0.588   0.8639   0.0542  -0.2896
 8TY  S1   S  S     0   1.350   2.4956   0.0185  -0.0105
 8TY  O1   O  OS    0  -0.665   3.0323   1.2927  -0.4631
 8TY  O2   O  OS    0  -0.665   3.0048  -1.2104  -0.5995
 8TY  O3   O  O     0  -0.500  -3.6081   1.1850   0.7083
 8TY  H1   H  H     0   0.243  -0.0567  -1.3054   1.0600
 8TY  H2   H  H     0   0.282   0.6655  -2.0323  -0.3865
 8TY  H3   H  H     0   0.281   0.7225   2.1460  -0.2165
 8TY  H4   H  H     0   0.244  -0.0156   1.3250   1.1695
 8TY  H5   H  H     0   0.256  -1.0320   1.3826  -1.7074
 8TY  H6   H  H     0   0.278  -1.7565   2.1719  -0.3050
 8TY  H7   H  HCH3  0   0.291   2.2418  -0.9881   2.1284
 8TY  H8   H  HCH3  0   0.311   3.7825  -0.1157   1.9546
 8TY  H9   H  HCH3  0   0.292   2.2784   0.7947   2.2277
 8TY  H10  H  HCH3  0   0.265  -3.1369  -1.8363   1.2630
 8TY  H11  H  HCH3  0   0.271  -4.6905  -1.0029   1.1995
 8TY  H12  H  HCH3  0   0.268  -4.0176  -1.7392  -0.2572
 8TY  H13  H  H     0   0.288  -1.7930  -1.9989  -0.4973
 8TY  H14  H  H     0   0.261  -1.0605  -1.0930  -1.8124

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
 8TY  O1  S1   double  1.455  0.020  1.455
 8TY  O2  S1   double  1.455  0.020  1.455
 8TY  S1  N2   single  1.656  0.020  1.656
 8TY  S1  C7   single  1.779  0.020  1.779
 8TY  N2  C5   single  1.464  0.020  1.464
 8TY  N2  C4   single  1.462  0.020  1.462
 8TY  C5  C6   single  1.520  0.020  1.520
 8TY  C6  N1   single  1.448  0.020  1.448
 8TY  C3  C4   single  1.521  0.020  1.521
 8TY  C3  N1   single  1.447  0.020  1.447
 8TY  N1  C2   single  1.355  0.020  1.355
 8TY  C2  O3   double  1.224  0.020  1.224
 8TY  C2  C1   single  1.510  0.020  1.510
 8TY  C4  H1   single  0.970  0.020  1.090
 8TY  C4  H2   single  0.970  0.020  1.090
 8TY  C5  H3   single  0.970  0.020  1.090
 8TY  C5  H4   single  0.970  0.020  1.090
 8TY  C6  H5   single  0.970  0.020  1.090
 8TY  C6  H6   single  0.970  0.020  1.090
 8TY  C7  H7   single  0.970  0.020  1.090
 8TY  C7  H8   single  0.970  0.020  1.090
 8TY  C7  H9   single  0.970  0.020  1.090
 8TY  C1  H10  single  0.970  0.020  1.090
 8TY  C1  H11  single  0.970  0.020  1.090
 8TY  C1  H12  single  0.970  0.020  1.090
 8TY  C3  H13  single  0.970  0.020  1.090
 8TY  C3  H14  single  0.970  0.020  1.090

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
 8TY  C3   N1  C2   125.63  3.000
 8TY  C2   N1  C6   121.40  3.000
 8TY  C3   N1  C6   112.46  3.000
 8TY  H2   C4  H1   108.44  3.000
 8TY  H2   C4  N2   109.85  3.000
 8TY  H1   C4  N2   111.48  3.000
 8TY  H2   C4  C3   108.75  3.000
 8TY  H1   C4  C3   109.24  3.000
 8TY  N2   C4  C3   109.03  3.000
 8TY  H4   C5  H3   108.42  3.000
 8TY  H4   C5  N2   111.40  3.000
 8TY  H3   C5  N2   109.74  3.000
 8TY  H4   C5  C6   109.43  3.000
 8TY  H3   C5  C6   108.76  3.000
 8TY  N2   C5  C6   109.05  3.000
 8TY  H6   C6  H5   108.13  3.000
 8TY  H6   C6  C5   109.34  3.000
 8TY  H5   C6  C5   109.53  3.000
 8TY  H6   C6  N1   110.05  3.000
 8TY  H5   C6  N1   109.22  3.000
 8TY  C5   C6  N1   110.54  3.000
 8TY  H9   C7  H8   109.63  3.000
 8TY  H9   C7  H7   110.33  3.000
 8TY  H8   C7  H7   109.62  3.000
 8TY  H9   C7  S1   109.76  3.000
 8TY  H8   C7  S1   107.78  3.000
 8TY  H7   C7  S1   109.67  3.000
 8TY  H12  C1  H11  108.35  3.000
 8TY  H12  C1  H10  107.56  3.000
 8TY  H11  C1  H10  108.25  3.000
 8TY  H12  C1  C2   111.76  3.000
 8TY  H11  C1  C2   108.83  3.000
 8TY  H10  C1  C2   111.97  3.000
 8TY  O3   C2  C1   120.91  3.000
 8TY  C1   C2  N1   117.30  3.000
 8TY  O3   C2  N1   121.79  3.000
 8TY  H14  C3  H13  107.45  3.000
 8TY  H14  C3  C4   109.41  3.000
 8TY  H13  C3  C4   108.78  3.000
 8TY  H14  C3  N1   109.17  3.000
 8TY  H13  C3  N1   111.50  3.000
 8TY  C4   C3  N1   110.46  3.000
 8TY  S1   N2  C5   117.21  3.000
 8TY  C5   N2  C4   113.52  3.000
 8TY  S1   N2  C4   117.10  3.000
 8TY  O2   S1  O1   119.00  3.000
 8TY  O2   S1  N2   107.15  3.000
 8TY  O1   S1  N2   106.99  3.000
 8TY  N2   S1  C7   106.78  3.000
 8TY  O2   S1  C7   108.09  3.000
 8TY  O1   S1  C7   108.23  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
 8TY  CONST_01  O3   C2  N1  C6    0.00   0.0  0
 8TY  CONST_02  C1   C2  N1  C6  180.00   0.0  0
 8TY  CONST_03  C3   N1  C2  C1    0.00   0.0  0
 8TY  CONST_04  O3   C2  N1  C3  180.00   0.0  0
 8TY  Var_01    N2   C5  C6  N1   55.11  30.0  1
 8TY  Var_02    N2   C4  C3  N1  -55.36  30.0  1
 8TY  Var_03    C6   C5  N2  C4  -56.41  30.0  1
 8TY  Var_04    C6   N1  C3  C4   57.80  30.0  1
 8TY  Var_05    C3   C4  N2  C5   56.53  30.0  1
 8TY  Var_06    C3   N1  C6  C5  -57.72  30.0  1
 8TY  Var_07    O1   S1  N2  C4  175.05  30.0  2
 8TY  Var_08    H10  C1  C2  N1   61.20  30.0  3
 8TY  Var_09    H7   C7  S1  N2   60.23  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
 8TY  plan-1  N1  0.020
 8TY  plan-1  C6  0.020
 8TY  plan-1  C1  0.020
 8TY  plan-1  C2  0.020
 8TY  plan-1  C3  0.020
 8TY  plan-1  O3  0.020

