# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:59:12 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-{4-[(2,6-difluorophenyl)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)c2c(F)cccc2F
#
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
 T3G  T3G  1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one  ligand  34  20  .  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_T3G
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
 T3G  N1   N  NR6   0  -0.451  -3.1624  -0.0730  -0.0976
 T3G  C4   C  CR6   0   0.626   2.3188   1.2498  -0.4634
 T3G  C5   C  CR6   0  -0.604   1.9422   0.0279   0.0964
 T3G  C6   C  C     0  -0.313  -1.0961  -1.2704   0.3960
 T3G  C7   C  C     0  -0.304  -2.6143  -1.2937   0.4543
 T3G  C8   C  C     0  -0.310  -2.6677   1.1132   0.5658
 T3G  C10  C  C     0   0.522  -4.0030  -0.0901  -1.1602
 T3G  N    N  NR6   0  -0.574  -0.6146  -0.0717   1.0861
 T3G  C    C  CR6   0   0.627   2.3652  -1.1218  -0.5717
 T3G  O    O  OS    0  -0.631   1.2197  -1.3309   2.2265
 T3G  C1   C  CR16  0  -0.414   3.1413  -1.0723  -1.7105
 T3G  C11  C  CH3   0  -0.809  -4.4879   1.2432  -1.6773
 T3G  C2   C  CR16  0  -0.208   3.5077   0.1643  -2.2163
 T3G  C3   C  CR16  0  -0.414   3.0937   1.3342  -1.6011
 T3G  C9   C  C     0  -0.305  -1.1487   1.1640   0.5125
 T3G  F    F  F     0  -0.286   2.0029  -2.3191  -0.1203
 T3G  O2   O  O     0  -0.500  -4.3595  -1.1370  -1.6830
 T3G  S    S  S     0   1.404   0.9547  -0.0604   1.5849
 T3G  H3   H  H     0   0.286  -0.7139  -2.1631   0.8853
 T3G  H4   H  H     0   0.248  -0.7705  -1.2772  -0.6514
 T3G  H5   H  H     0   0.257  -2.9365  -1.4016   1.4942
 T3G  H6   H  H     0   0.280  -2.9825  -2.1505  -0.1025
 T3G  H7   H  H     0   0.290  -3.0595   2.0153   0.1062
 T3G  H8   H  H     0   0.261  -2.9916   1.1087   1.6106
 T3G  H    H  HCR6  0   0.301   3.4475  -1.9916  -2.1904
 T3G  H13  H  HCH3  0   0.267  -3.6632   1.8543  -2.0466
 T3G  H11  H  HCH3  0   0.272  -5.1798   1.0731  -2.4978
 T3G  H12  H  HCH3  0   0.268  -5.0021   1.8183  -0.9069
 T3G  H1   H  HCR6  0   0.296   4.1166   0.2172  -3.1077
 T3G  H2   H  HCR6  0   0.301   3.3619   2.3047  -1.9951
 T3G  H9   H  H     0   0.247  -0.8226   1.2888  -0.5276
 T3G  H10  H  H     0   0.287  -0.8114   2.0225   1.0887
 T3G  F1   F  F     0  -0.286   1.9126   2.3860   0.0957
 T3G  O1   O  OS    0  -0.632   1.1669   1.1590   2.3364

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
 T3G  C    F    single    1.330  0.020  1.330
 T3G  C    C1   aromatic  1.379  0.020  1.379
 T3G  C2   C1   aromatic  1.385  0.020  1.385
 T3G  C3   C2   aromatic  1.385  0.020  1.385
 T3G  C4   C3   aromatic  1.379  0.020  1.379
 T3G  C4   F1   single    1.330  0.020  1.330
 T3G  C5   C4   aromatic  1.396  0.020  1.396
 T3G  C5   C    aromatic  1.395  0.020  1.395
 T3G  S    C5   single    1.788  0.020  1.788
 T3G  S    O    double    1.448  0.020  1.448
 T3G  S    O1   double    1.448  0.020  1.448
 T3G  N    S    single    1.647  0.020  1.647
 T3G  C6   N    single    1.465  0.020  1.465
 T3G  C7   C6   single    1.519  0.020  1.519
 T3G  N1   C7   single    1.447  0.020  1.447
 T3G  N1   C8   single    1.446  0.020  1.446
 T3G  C8   C9   single    1.521  0.020  1.521
 T3G  C9   N    single    1.463  0.020  1.463
 T3G  C10  N1   single    1.355  0.020  1.355
 T3G  C10  O2   double    1.223  0.020  1.223
 T3G  C11  C10  single    1.510  0.020  1.510
 T3G  C6   H3   single    0.970  0.020  1.090
 T3G  C6   H4   single    0.970  0.020  1.090
 T3G  C7   H5   single    0.970  0.020  1.090
 T3G  C7   H6   single    0.970  0.020  1.090
 T3G  C8   H7   single    0.970  0.020  1.090
 T3G  C8   H8   single    0.970  0.020  1.090
 T3G  C1   H    single    0.930  0.020  1.080
 T3G  C11  H13  single    0.970  0.020  1.090
 T3G  C11  H11  single    0.970  0.020  1.090
 T3G  C11  H12  single    0.970  0.020  1.090
 T3G  C2   H1   single    0.930  0.020  1.080
 T3G  C3   H2   single    0.930  0.020  1.080
 T3G  C9   H9   single    0.970  0.020  1.090
 T3G  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
 T3G  C10  N1   C8   125.61  3.000
 T3G  C10  N1   C7   121.55  3.000
 T3G  C8   N1   C7   112.79  3.000
 T3G  F1   C4   C3   117.79  3.000
 T3G  F1   C4   C5   119.80  3.000
 T3G  C3   C4   C5   122.41  3.000
 T3G  S    C5   C    121.68  3.000
 T3G  S    C5   C4   121.73  3.000
 T3G  C    C5   C4   116.58  3.000
 T3G  H4   C6   H3   108.68  3.000
 T3G  H4   C6   N    110.94  3.000
 T3G  H3   C6   N    110.14  3.000
 T3G  H4   C6   C7   109.46  3.000
 T3G  H3   C6   C7   108.74  3.000
 T3G  N    C6   C7   108.84  3.000
 T3G  H6   C7   H5   108.04  3.000
 T3G  H6   C7   C6   109.34  3.000
 T3G  H5   C7   C6   109.40  3.000
 T3G  H6   C7   N1   109.97  3.000
 T3G  H5   C7   N1   109.52  3.000
 T3G  C6   C7   N1   110.54  3.000
 T3G  H8   C8   H7   107.51  3.000
 T3G  H8   C8   C9   109.23  3.000
 T3G  H7   C8   C9   108.53  3.000
 T3G  H8   C8   N1   109.48  3.000
 T3G  H7   C8   N1   111.34  3.000
 T3G  C9   C8   N1   110.67  3.000
 T3G  O2   C10  C11  121.05  3.000
 T3G  C11  C10  N1   117.17  3.000
 T3G  O2   C10  N1   121.79  3.000
 T3G  S    N    C9   117.44  3.000
 T3G  C9   N    C6   112.73  3.000
 T3G  S    N    C6   117.49  3.000
 T3G  F    C    C1   117.78  3.000
 T3G  C1   C    C5   122.44  3.000
 T3G  F    C    C5   119.78  3.000
 T3G  H    C1   C2   121.47  3.000
 T3G  H    C1   C    119.69  3.000
 T3G  C2   C1   C    118.84  3.000
 T3G  H12  C11  H11  108.41  3.000
 T3G  H12  C11  H13  107.48  3.000
 T3G  H11  C11  H13  108.26  3.000
 T3G  H12  C11  C10  112.04  3.000
 T3G  H11  C11  C10  108.95  3.000
 T3G  H13  C11  C10  111.58  3.000
 T3G  H1   C2   C3   119.56  3.000
 T3G  H1   C2   C1   119.59  3.000
 T3G  C3   C2   C1   120.85  3.000
 T3G  H2   C3   C2   121.48  3.000
 T3G  H2   C3   C4   119.67  3.000
 T3G  C2   C3   C4   118.86  3.000
 T3G  H10  C9   H9   108.68  3.000
 T3G  H10  C9   N    110.22  3.000
 T3G  H9   C9   N    111.05  3.000
 T3G  H10  C9   C8   108.52  3.000
 T3G  H9   C9   C8   109.51  3.000
 T3G  N    C9   C8   108.82  3.000
 T3G  O1   S    O    118.82  3.000
 T3G  O1   S    N    107.62  3.000
 T3G  O    S    N    107.62  3.000
 T3G  N    S    C5   105.93  3.000
 T3G  O1   S    C5   108.03  3.000
 T3G  O    S    C5   108.13  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
 T3G  CONST_01  C1   C2   C3   C4    0.00   0.0  0
 T3G  CONST_02  C1   C    C5   C4    0.00   0.0  0
 T3G  CONST_03  C2   C3   C4   C5    0.00   0.0  0
 T3G  CONST_04  C2   C1   C    C5    0.00   0.0  0
 T3G  CONST_05  C3   C2   C1   C     0.00   0.0  0
 T3G  CONST_06  C3   C4   C5   C     0.00   0.0  0
 T3G  CONST_07  F    C    C5   C4  180.00   0.0  0
 T3G  CONST_08  F1   C4   C5   C   180.00   0.0  0
 T3G  CONST_09  S    C5   C    C1  180.00   0.0  0
 T3G  CONST_10  F    C    C1   C2  180.00   0.0  0
 T3G  CONST_11  F1   C4   C3   C2  180.00   0.0  0
 T3G  CONST_12  S    C5   C4   C3  180.00   0.0  0
 T3G  CONST_13  H1   C2   C3   C4  180.00   0.0  0
 T3G  CONST_14  H2   C3   C4   C5  180.00   0.0  0
 T3G  CONST_15  H    C1   C    C5  180.00   0.0  0
 T3G  CONST_16  O2   C10  N1   C7    0.00   0.0  0
 T3G  CONST_17  C11  C10  N1   C7  180.00   0.0  0
 T3G  CONST_18  O2   C10  N1   C8  180.00   0.0  0
 T3G  CONST_19  C11  C10  N1   C8    0.00   0.0  0
 T3G  Var_01    N    C6   C7   N1   55.70  30.0  1
 T3G  Var_02    N    C9   C8   N1  -55.49  30.0  1
 T3G  Var_03    C8   C9   N    C6   57.91  30.0  1
 T3G  Var_04    C8   N1   C7   C6  -56.81  30.0  1
 T3G  Var_05    C9   N    C6   C7  -58.08  30.0  1
 T3G  Var_06    C9   C8   N1   C7   56.72  30.0  1
 T3G  Var_07    N    S    C5   C4   89.81  30.0  2
 T3G  Var_08    C6   N    S    C5   69.63  30.0  3
 T3G  Var_09    H13  C11  C10  N1   62.78  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
 T3G  plan-1  C4   0.020
 T3G  plan-1  C5   0.020
 T3G  plan-1  C    0.020
 T3G  plan-1  C1   0.020
 T3G  plan-1  C2   0.020
 T3G  plan-1  C3   0.020
 T3G  plan-1  F    0.020
 T3G  plan-1  S    0.020
 T3G  plan-1  H    0.020
 T3G  plan-1  H1   0.020
 T3G  plan-1  H2   0.020
 T3G  plan-1  F1   0.020
 T3G  plan-2  N1   0.020
 T3G  plan-2  C7   0.020
 T3G  plan-2  C8   0.020
 T3G  plan-2  C10  0.020
 T3G  plan-2  C11  0.020
 T3G  plan-2  O2   0.020

