# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:56:08 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-{4-[(2-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)c2ccccc2F
#
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
 T3V  T3V  1-{4-[(2-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_T3V
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
 T3V  N1   N  NR6   0  -0.452  -3.0125  -0.0143  -0.0806
 T3V  C4   C  CR16  0  -0.220   2.6210   0.9927  -0.9247
 T3V  C5   C  CR6   0  -0.402   2.1182   0.1706   0.0806
 T3V  C6   C  C     0  -0.309  -1.0004  -0.7403   1.0933
 T3V  C7   C  C     0  -0.303  -2.5171  -0.6647   1.1145
 T3V  C8   C  C     0  -0.309  -2.4596   1.3084  -0.2730
 T3V  C10  C  C     0   0.522  -3.8946  -0.6279  -0.9050
 T3V  N    N  NR6   0  -0.577  -0.4631   0.6104   0.9261
 T3V  C    C  CR6   0   0.608   2.4128  -1.1868   0.0471
 T3V  O    O  OS    0  -0.639   1.3489   0.1984   2.6041
 T3V  C1   C  CR16  0  -0.397   3.1873  -1.7318  -0.9571
 T3V  C11  C  CH3   0  -0.808  -4.3448   0.1352  -2.1280
 T3V  C2   C  CR16  0  -0.221   3.6786  -0.9015  -1.9527
 T3V  C3   C  CR16  0  -0.255   3.3965   0.4579  -1.9396
 T3V  C9   C  C     0  -0.301  -0.9398   1.2604  -0.2947
 T3V  F    F  F     0  -0.293   1.9374  -1.9986   0.9930
 T3V  O1   O  OS    0  -0.643   1.3083   2.3266   1.2817
 T3V  O2   O  O     0  -0.501  -4.3180  -1.7525  -0.6742
 T3V  S    S  S     0   1.392   1.1054   0.8906   1.3537
 T3V  H5   H  H     0   0.283  -0.6603  -1.1625   2.0359
 T3V  H4   H  H     0   0.245  -0.6799  -1.3975   0.2767
 T3V  H7   H  H     0   0.255  -2.8427  -0.1059   1.9973
 T3V  H6   H  H     0   0.279  -2.9218  -1.6703   1.1847
 T3V  H9   H  H     0   0.289  -2.8003   1.7465  -1.2067
 T3V  H8   H  H     0   0.259  -2.7891   1.9645   0.5387
 T3V  H    H  HCR6  0   0.297   3.4017  -2.7923  -0.9532
 T3V  H14  H  HCH3  0   0.267  -3.5109   0.3552  -2.7958
 T3V  H12  H  HCH3  0   0.271  -5.0672  -0.4675  -2.6719
 T3V  H13  H  HCH3  0   0.268  -4.8148   1.0837  -1.8665
 T3V  H1   H  HCR6  0   0.285   4.2850  -1.3236  -2.7424
 T3V  H2   H  HCR6  0   0.279   3.7840   1.1040  -2.7147
 T3V  H11  H  H     0   0.248  -0.5979   0.7205  -1.1866
 T3V  H10  H  H     0   0.285  -0.5686   2.2817  -0.3460
 T3V  H3   H  HCR6  0   0.296   2.4111   2.0530  -0.9118

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
 T3V  C    F    single    1.334  0.020  1.334
 T3V  C    C1   aromatic  1.380  0.020  1.380
 T3V  C2   C1   aromatic  1.386  0.020  1.386
 T3V  C3   C2   aromatic  1.388  0.020  1.388
 T3V  C4   C3   aromatic  1.385  0.020  1.385
 T3V  C5   C4   aromatic  1.393  0.020  1.393
 T3V  C5   C    aromatic  1.389  0.020  1.389
 T3V  S    C5   single    1.779  0.020  1.779
 T3V  S    O    double    1.450  0.020  1.450
 T3V  S    O1   double    1.452  0.020  1.452
 T3V  N    S    single    1.650  0.020  1.650
 T3V  C6   N    single    1.463  0.020  1.463
 T3V  C7   C6   single    1.519  0.020  1.519
 T3V  N1   C7   single    1.448  0.020  1.448
 T3V  N1   C8   single    1.446  0.020  1.446
 T3V  C8   C9   single    1.521  0.020  1.521
 T3V  C9   N    single    1.463  0.020  1.463
 T3V  C10  N1   single    1.354  0.020  1.354
 T3V  C10  O2   double    1.224  0.020  1.224
 T3V  C11  C10  single    1.510  0.020  1.510
 T3V  C4   H3   single    0.930  0.020  1.080
 T3V  C6   H5   single    0.970  0.020  1.090
 T3V  C6   H4   single    0.970  0.020  1.090
 T3V  C7   H7   single    0.970  0.020  1.090
 T3V  C7   H6   single    0.970  0.020  1.090
 T3V  C8   H9   single    0.970  0.020  1.090
 T3V  C8   H8   single    0.970  0.020  1.090
 T3V  C1   H    single    0.930  0.020  1.080
 T3V  C11  H14  single    0.970  0.020  1.090
 T3V  C11  H12  single    0.970  0.020  1.090
 T3V  C11  H13  single    0.970  0.020  1.090
 T3V  C2   H1   single    0.930  0.020  1.080
 T3V  C3   H2   single    0.930  0.020  1.080
 T3V  C9   H11  single    0.970  0.020  1.090
 T3V  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
 T3V  C10  N1   C8   125.61  3.000
 T3V  C10  N1   C7   121.45  3.000
 T3V  C8   N1   C7   112.94  3.000
 T3V  H3   C4   C3   119.76  3.000
 T3V  H3   C4   C5   120.02  3.000
 T3V  C3   C4   C5   120.21  3.000
 T3V  S    C5   C    122.23  3.000
 T3V  S    C5   C4   118.89  3.000
 T3V  C    C5   C4   118.87  3.000
 T3V  H4   C6   H5   108.76  3.000
 T3V  H4   C6   N    111.16  3.000
 T3V  H5   C6   N    110.03  3.000
 T3V  H4   C6   C7   109.41  3.000
 T3V  H5   C6   C7   108.64  3.000
 T3V  N    C6   C7   108.80  3.000
 T3V  H6   C7   H7   108.04  3.000
 T3V  H6   C7   C6   109.08  3.000
 T3V  H7   C7   C6   109.50  3.000
 T3V  H6   C7   N1   109.98  3.000
 T3V  H7   C7   N1   109.55  3.000
 T3V  C6   C7   N1   110.64  3.000
 T3V  H8   C8   H9   107.54  3.000
 T3V  H8   C8   C9   109.29  3.000
 T3V  H9   C8   C9   108.29  3.000
 T3V  H8   C8   N1   109.54  3.000
 T3V  H9   C8   N1   111.30  3.000
 T3V  C9   C8   N1   110.80  3.000
 T3V  O2   C10  C11  120.93  3.000
 T3V  C11  C10  N1   117.27  3.000
 T3V  O2   C10  N1   121.80  3.000
 T3V  S    N    C9   116.78  3.000
 T3V  C9   N    C6   112.70  3.000
 T3V  S    N    C6   118.44  3.000
 T3V  F    C    C1   118.39  3.000
 T3V  C1   C    C5   121.48  3.000
 T3V  F    C    C5   120.13  3.000
 T3V  H    C1   C2   121.29  3.000
 T3V  H    C1   C    119.71  3.000
 T3V  C2   C1   C    119.00  3.000
 T3V  H13  C11  H12  108.42  3.000
 T3V  H13  C11  H14  107.51  3.000
 T3V  H12  C11  H14  108.28  3.000
 T3V  H13  C11  C10  111.95  3.000
 T3V  H12  C11  C10  108.86  3.000
 T3V  H14  C11  C10  111.71  3.000
 T3V  H1   C2   C3   120.20  3.000
 T3V  H1   C2   C1   119.30  3.000
 T3V  C3   C2   C1   120.50  3.000
 T3V  H2   C3   C2   120.38  3.000
 T3V  H2   C3   C4   119.69  3.000
 T3V  C2   C3   C4   119.93  3.000
 T3V  H10  C9   H11  108.50  3.000
 T3V  H10  C9   N    110.20  3.000
 T3V  H11  C9   N    110.99  3.000
 T3V  H10  C9   C8   108.19  3.000
 T3V  H11  C9   C8   109.80  3.000
 T3V  N    C9   C8   109.13  3.000
 T3V  O1   S    O    119.44  3.000
 T3V  O1   S    N    106.74  3.000
 T3V  O    S    N    107.58  3.000
 T3V  N    S    C5   106.68  3.000
 T3V  O1   S    C5   106.57  3.000
 T3V  O    S    C5   109.17  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
 T3V  CONST_01  C1   C2   C3   C4    0.00   0.0  0
 T3V  CONST_02  C1   C    C5   C4    0.00   0.0  0
 T3V  CONST_03  C2   C3   C4   C5    0.00   0.0  0
 T3V  CONST_04  C2   C1   C    C5    0.00   0.0  0
 T3V  CONST_05  C3   C2   C1   C     0.00   0.0  0
 T3V  CONST_06  C3   C4   C5   C     0.00   0.0  0
 T3V  CONST_07  F    C    C5   C4  180.00   0.0  0
 T3V  CONST_08  S    C5   C    C1  180.00   0.0  0
 T3V  CONST_09  F    C    C1   C2  180.00   0.0  0
 T3V  CONST_10  S    C5   C4   C3  180.00   0.0  0
 T3V  CONST_11  H1   C2   C3   C4  180.00   0.0  0
 T3V  CONST_12  H2   C3   C4   C5  180.00   0.0  0
 T3V  CONST_13  H    C1   C    C5  180.00   0.0  0
 T3V  CONST_14  H3   C4   C5   C   180.00   0.0  0
 T3V  CONST_15  O2   C10  N1   C7    0.00   0.0  0
 T3V  CONST_16  C11  C10  N1   C7  180.00   0.0  0
 T3V  CONST_17  O2   C10  N1   C8  180.00   0.0  0
 T3V  CONST_18  C11  C10  N1   C8    0.00   0.0  0
 T3V  Var_01    N    C6   C7   N1   55.88  30.0  1
 T3V  Var_02    N    C9   C8   N1  -54.80  30.0  1
 T3V  Var_03    C8   C9   N    C6   57.69  30.0  1
 T3V  Var_04    C8   N1   C7   C6  -56.52  30.0  1
 T3V  Var_05    C9   N    C6   C7  -58.19  30.0  1
 T3V  Var_06    C9   C8   N1   C7   55.90  30.0  1
 T3V  Var_07    N    S    C5   C4   98.07  30.0  1
 T3V  Var_08    C6   N    S    C5   74.89  30.0  1
 T3V  Var_09    H14  C11  C10  N1   62.12  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
 T3V  plan-1  C4   0.020
 T3V  plan-1  C5   0.020
 T3V  plan-1  C    0.020
 T3V  plan-1  C1   0.020
 T3V  plan-1  C2   0.020
 T3V  plan-1  C3   0.020
 T3V  plan-1  F    0.020
 T3V  plan-1  S    0.020
 T3V  plan-1  H    0.020
 T3V  plan-1  H1   0.020
 T3V  plan-1  H2   0.020
 T3V  plan-1  H3   0.020
 T3V  plan-2  N1   0.020
 T3V  plan-2  C7   0.020
 T3V  plan-2  C8   0.020
 T3V  plan-2  C10  0.020
 T3V  plan-2  C11  0.020
 T3V  plan-2  O2   0.020

