# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:26:16 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)[S](=O)(=O)c2cccc(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
 T1Y  T1Y  1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one  ligand  34  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T1Y
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
 T1Y  N1   N  NR6   0  -0.448  -3.1352  -0.2354   0.0111
 T1Y  C4   C  CR6   0  -0.176   1.8756   0.4799   0.0617
 T1Y  C5   C  CR16  0  -0.396   2.3947  -0.7585   0.4168
 T1Y  C6   C  C     0  -0.308  -1.0253  -0.5523   1.1919
 T1Y  C7   C  C     0  -0.311  -2.5363  -0.7146   1.2386
 T1Y  C8   C  C     0  -0.318  -2.8109   1.1482  -0.2585
 T1Y  C10  C  C     0   0.520  -3.7646  -1.0764  -0.8454
 T1Y  N    N  NR6   0  -0.574  -0.7033   0.8483   0.9045
 T1Y  C    C  CR6   0   0.549   3.1441  -1.4313  -0.5271
 T1Y  O    O  OS    0  -0.644   1.1776   0.8607   2.5552
 T1Y  C1   C  CR16  0  -0.390   3.3866  -0.9145  -1.7860
 T1Y  C11  C  CH3   0  -0.808  -4.2728  -0.4878  -2.1401
 T1Y  C2   C  CR16  0  -0.229   2.8570   0.3255  -2.1111
 T1Y  C3   C  CR16  0  -0.246   2.0986   1.0355  -1.1913
 T1Y  C9   C  C     0  -0.302  -1.3040   1.3332  -0.3392
 T1Y  F    F  F     0  -0.305   3.6568  -2.6242  -0.2050
 T1Y  O1   O  OS    0  -0.644   0.9144   2.7568   0.9282
 T1Y  O2   O  O     0  -0.499  -3.9272  -2.2601  -0.5839
 T1Y  S    S  S     0   1.383   0.8443   1.3373   1.2245
 T1Y  H3   H  HCR6  0   0.307   2.2359  -1.1881   1.3967
 T1Y  H5   H  H     0   0.283  -0.6132  -0.8356   2.1581
 T1Y  H4   H  H     0   0.248  -0.6063  -1.2162   0.4253
 T1Y  H7   H  H     0   0.259  -2.9377  -0.1452   2.0815
 T1Y  H6   H  H     0   0.280  -2.7824  -1.7617   1.3893
 T1Y  H9   H  H     0   0.290  -3.2595   1.4872  -1.1872
 T1Y  H8   H  H     0   0.264  -3.2099   1.7731   0.5456
 T1Y  H    H  HCR6  0   0.297   3.9835  -1.4688  -2.4981
 T1Y  H14  H  HCH3  0   0.266  -3.4581  -0.0978  -2.7516
 T1Y  H13  H  HCH3  0   0.272  -4.7813  -1.2637  -2.7056
 T1Y  H12  H  HCH3  0   0.269  -4.9740   0.3298  -1.9698
 T1Y  H1   H  HCR6  0   0.287   3.0427   0.7446  -3.0902
 T1Y  H2   H  HCR6  0   0.292   1.7015   2.0066  -1.4509
 T1Y  H11  H  H     0   0.246  -0.9134   0.7883  -1.2087
 T1Y  H10  H  H     0   0.286  -1.0874   2.3909  -0.4691

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
 T1Y  C    F    single    1.338  0.020  1.338
 T1Y  C    C1   aromatic  1.382  0.020  1.382
 T1Y  C2   C1   aromatic  1.387  0.020  1.387
 T1Y  C3   C2   aromatic  1.388  0.020  1.388
 T1Y  C4   C3   aromatic  1.389  0.020  1.389
 T1Y  C4   C5   aromatic  1.389  0.020  1.389
 T1Y  C5   C    aromatic  1.380  0.020  1.380
 T1Y  S    C4   single    1.775  0.020  1.775
 T1Y  S    O    double    1.452  0.020  1.452
 T1Y  S    O1   double    1.452  0.020  1.452
 T1Y  N    S    single    1.654  0.020  1.654
 T1Y  C6   N    single    1.466  0.020  1.466
 T1Y  C7   C6   single    1.520  0.020  1.520
 T1Y  N1   C7   single    1.447  0.020  1.447
 T1Y  N1   C8   single    1.446  0.020  1.446
 T1Y  C8   C9   single    1.520  0.020  1.520
 T1Y  C9   N    single    1.464  0.020  1.464
 T1Y  C10  N1   single    1.355  0.020  1.355
 T1Y  C10  O2   double    1.223  0.020  1.223
 T1Y  C11  C10  single    1.510  0.020  1.510
 T1Y  C5   H3   single    0.930  0.020  1.080
 T1Y  C6   H5   single    0.970  0.020  1.090
 T1Y  C6   H4   single    0.970  0.020  1.090
 T1Y  C7   H7   single    0.970  0.020  1.090
 T1Y  C7   H6   single    0.970  0.020  1.090
 T1Y  C8   H9   single    0.970  0.020  1.090
 T1Y  C8   H8   single    0.970  0.020  1.090
 T1Y  C1   H    single    0.930  0.020  1.080
 T1Y  C11  H14  single    0.970  0.020  1.090
 T1Y  C11  H13  single    0.970  0.020  1.090
 T1Y  C11  H12  single    0.970  0.020  1.090
 T1Y  C2   H1   single    0.930  0.020  1.080
 T1Y  C3   H2   single    0.930  0.020  1.080
 T1Y  C9   H11  single    0.970  0.020  1.090
 T1Y  C9   H10  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
 T1Y  C10  N1   C8   125.44  3.000
 T1Y  C10  N1   C7   121.51  3.000
 T1Y  C8   N1   C7   112.46  3.000
 T1Y  S    C4   C3   119.42  3.000
 T1Y  S    C4   C5   118.70  3.000
 T1Y  C3   C4   C5   121.83  3.000
 T1Y  H3   C5   C    120.38  3.000
 T1Y  H3   C5   C4   122.06  3.000
 T1Y  C    C5   C4   117.56  3.000
 T1Y  H4   C6   H5   108.56  3.000
 T1Y  H4   C6   N    110.94  3.000
 T1Y  H5   C6   N    109.86  3.000
 T1Y  H4   C6   C7   109.66  3.000
 T1Y  H5   C6   C7   108.74  3.000
 T1Y  N    C6   C7   109.05  3.000
 T1Y  H6   C7   H7   108.17  3.000
 T1Y  H6   C7   C6   109.41  3.000
 T1Y  H7   C7   C6   109.44  3.000
 T1Y  H6   C7   N1   110.07  3.000
 T1Y  H7   C7   N1   109.23  3.000
 T1Y  C6   C7   N1   110.47  3.000
 T1Y  H8   C8   H9   107.44  3.000
 T1Y  H8   C8   C9   109.34  3.000
 T1Y  H9   C8   C9   109.03  3.000
 T1Y  H8   C8   N1   109.13  3.000
 T1Y  H9   C8   N1   111.43  3.000
 T1Y  C9   C8   N1   110.40  3.000
 T1Y  O2   C10  C11  121.05  3.000
 T1Y  C11  C10  N1   117.14  3.000
 T1Y  O2   C10  N1   121.81  3.000
 T1Y  S    N    C9   116.77  3.000
 T1Y  C9   N    C6   113.14  3.000
 T1Y  S    N    C6   116.75  3.000
 T1Y  F    C    C1   119.04  3.000
 T1Y  C1   C    C5   122.40  3.000
 T1Y  F    C    C5   118.56  3.000
 T1Y  H    C1   C2   120.96  3.000
 T1Y  H    C1   C    120.31  3.000
 T1Y  C2   C1   C    118.73  3.000
 T1Y  H12  C11  H13  108.41  3.000
 T1Y  H12  C11  H14  107.45  3.000
 T1Y  H13  C11  H14  108.24  3.000
 T1Y  H12  C11  C10  112.01  3.000
 T1Y  H13  C11  C10  108.99  3.000
 T1Y  H14  C11  C10  111.63  3.000
 T1Y  H1   C2   C3   119.73  3.000
 T1Y  H1   C2   C1   119.55  3.000
 T1Y  C3   C2   C1   120.72  3.000
 T1Y  H2   C3   C2   120.09  3.000
 T1Y  H2   C3   C4   121.14  3.000
 T1Y  C2   C3   C4   118.76  3.000
 T1Y  H10  C9   H11  108.50  3.000
 T1Y  H10  C9   N    109.99  3.000
 T1Y  H11  C9   N    111.25  3.000
 T1Y  H10  C9   C8   108.79  3.000
 T1Y  H11  C9   C8   109.53  3.000
 T1Y  N    C9   C8   108.74  3.000
 T1Y  O1   S    O    119.79  3.000
 T1Y  O1   S    N    107.14  3.000
 T1Y  O    S    N    107.16  3.000
 T1Y  N    S    C4   105.90  3.000
 T1Y  O1   S    C4   108.09  3.000
 T1Y  O    S    C4   107.97  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
 T1Y  CONST_01  C1   C2   C3   C4    0.00   0.0  0
 T1Y  CONST_02  C1   C    C5   C4    0.00   0.0  0
 T1Y  CONST_03  C2   C3   C4   C5    0.00   0.0  0
 T1Y  CONST_04  C2   C1   C    C5    0.00   0.0  0
 T1Y  CONST_05  C3   C2   C1   C     0.00   0.0  0
 T1Y  CONST_06  C3   C4   C5   C     0.00   0.0  0
 T1Y  CONST_07  F    C    C5   C4  180.00   0.0  0
 T1Y  CONST_08  S    C4   C5   C   180.00   0.0  0
 T1Y  CONST_09  F    C    C1   C2  180.00   0.0  0
 T1Y  CONST_10  S    C4   C3   C2  180.00   0.0  0
 T1Y  CONST_11  H1   C2   C3   C4  180.00   0.0  0
 T1Y  CONST_12  H2   C3   C4   C5  180.00   0.0  0
 T1Y  CONST_13  H    C1   C    C5  180.00   0.0  0
 T1Y  CONST_14  H3   C5   C    C1  180.00   0.0  0
 T1Y  CONST_15  O2   C10  N1   C7    0.00   0.0  0
 T1Y  CONST_16  C11  C10  N1   C7  180.00   0.0  0
 T1Y  CONST_17  O2   C10  N1   C8  180.00   0.0  0
 T1Y  CONST_18  C11  C10  N1   C8    0.00   0.0  0
 T1Y  Var_01    N    C6   C7   N1   55.16  30.0  1
 T1Y  Var_02    N    C9   C8   N1  -56.09  30.0  1
 T1Y  Var_03    C8   C9   N    C6   57.28  30.0  1
 T1Y  Var_04    C8   N1   C7   C6  -57.57  30.0  1
 T1Y  Var_05    C9   N    C6   C7  -56.91  30.0  1
 T1Y  Var_06    C9   C8   N1   C7   58.09  30.0  1
 T1Y  Var_07    C6   N    S    C4   67.49  30.0  2
 T1Y  Var_08    N    S    C4   C5  -90.27  30.0  2
 T1Y  Var_09    H14  C11  C10  N1   62.46  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
 T1Y  plan-1  C4   0.020
 T1Y  plan-1  C5   0.020
 T1Y  plan-1  C    0.020
 T1Y  plan-1  C1   0.020
 T1Y  plan-1  C2   0.020
 T1Y  plan-1  C3   0.020
 T1Y  plan-1  F    0.020
 T1Y  plan-1  S    0.020
 T1Y  plan-1  H3   0.020
 T1Y  plan-1  H    0.020
 T1Y  plan-1  H1   0.020
 T1Y  plan-1  H2   0.020
 T1Y  plan-2  N1   0.020
 T1Y  plan-2  C7   0.020
 T1Y  plan-2  C8   0.020
 T1Y  plan-2  C10  0.020
 T1Y  plan-2  C11  0.020
 T1Y  plan-2  O2   0.020

