# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:09:08 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-{4-[(4-chlorophenyl)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)c2ccc(Cl)cc2
#
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
 T6M  T6M  1-{4-[(4-chlorophenyl)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_T6M
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
 T6M  N1   N   N     0  -0.573  -1.2537  -1.3019  -0.0060
 T6M  C4   C   CH2   0  -0.310  -1.5696  -0.5747   1.2261
 T6M  C5   C   CH2   0  -0.306  -3.0607  -0.2852   1.2663
 T6M  C6   C   CR6   0  -0.190   1.4303  -0.7670  -0.0285
 T6M  C7   C   CR16  0  -0.236   1.9356  -0.3278   1.1886
 T6M  C8   C   CR16  0  -0.198   2.8385   0.7222   1.2142
 T6M  C10  C   CR16  0  -0.199   2.7221   0.8792  -1.1977
 T6M  N    N   NT    0  -0.450  -3.4756   0.4195   0.0715
 T6M  C    C   CH3   0  -0.807  -4.4084   2.3072  -1.1755
 T6M  O    O   O     0  -0.500  -4.2355   2.2163   1.1996
 T6M  C1   C   C     0   0.521  -4.0341   1.6519   0.1328
 T6M  C11  C   CR16  0  -0.237   1.8216  -0.1728  -1.2220
 T6M  C2   C   CH2   0  -0.313  -3.1572  -0.3047  -1.1395
 T6M  C3   C   CH2   0  -0.301  -1.6653  -0.5846  -1.2139
 T6M  C9   C   CR6   0  -0.028   3.2206   1.3167   0.0207
 T6M  O1   O   OS    0  -0.645   0.3487  -2.8207   1.1734
 T6M  O2   O   OS    0  -0.646   0.3064  -2.7355  -1.3377
 T6M  S    S   S     0   1.380   0.2182  -2.0586  -0.0559
 T6M  CL1  CL  CL    0  -0.102   4.3454   2.6252   0.0520
 T6M  H7   H   HCH2  0   0.283  -1.3099  -1.1816   2.0909
 T6M  H6   H   HCH2  0   0.247  -1.0099   0.3675   1.2812
 T6M  H9   H   HCH2  0   0.256  -3.6134  -1.2263   1.3418
 T6M  H8   H   HCH2  0   0.280  -3.2864   0.3101   2.1460
 T6M  H10  H   HCR6  0   0.297   1.6452  -0.7958   2.1193
 T6M  H11  H   HCR6  0   0.297   3.2409   1.0667   2.1564
 T6M  H12  H   HCR6  0   0.297   3.0327   1.3470  -2.1213
 T6M  H    H   HCH3  0   0.267  -5.0887   1.6901  -1.7626
 T6M  H14  H   HCH3  0   0.271  -4.8982   3.2545  -0.9666
 T6M  H1   H   HCH3  0   0.267  -3.5299   2.5067  -1.7911
 T6M  H13  H   HCR6  0   0.298   1.4442  -0.5215  -2.1736
 T6M  H3   H   HCH2  0   0.260  -3.7084  -1.2496  -1.1534
 T6M  H2   H   HCH2  0   0.289  -3.4479   0.2518  -2.0253
 T6M  H5   H   HCH2  0   0.245  -1.1236   0.3645  -1.3183
 T6M  H4   H   HCH2  0   0.285  -1.4687  -1.1955  -2.0917

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
 T6M  C1   C    single    1.510  0.020  1.510
 T6M  C1   O    double    1.224  0.020  1.224
 T6M  N    C1   single    1.354  0.020  1.354
 T6M  C2   N    single    1.447  0.020  1.447
 T6M  C3   C2   single    1.520  0.020  1.520
 T6M  N1   C3   single    1.464  0.020  1.464
 T6M  N1   C4   single    1.465  0.020  1.465
 T6M  C4   C5   single    1.519  0.020  1.519
 T6M  C5   N    single    1.448  0.020  1.448
 T6M  S    N1   single    1.656  0.020  1.656
 T6M  S    O1   double    1.452  0.020  1.452
 T6M  S    O2   double    1.452  0.020  1.452
 T6M  C6   S    single    1.771  0.020  1.771
 T6M  C7   C6   aromatic  1.389  0.020  1.389
 T6M  C8   C7   aromatic  1.385  0.020  1.385
 T6M  C9   C8   aromatic  1.387  0.020  1.387
 T6M  CL1  C9   single    1.726  0.020  1.726
 T6M  C9   C10  aromatic  1.387  0.020  1.387
 T6M  C10  C11  aromatic  1.385  0.020  1.385
 T6M  C11  C6   aromatic  1.389  0.020  1.389
 T6M  C4   H7   single    0.970  0.020  1.090
 T6M  C4   H6   single    0.970  0.020  1.090
 T6M  C5   H9   single    0.970  0.020  1.090
 T6M  C5   H8   single    0.970  0.020  1.090
 T6M  C7   H10  single    0.930  0.020  1.080
 T6M  C8   H11  single    0.930  0.020  1.080
 T6M  C10  H12  single    0.930  0.020  1.080
 T6M  C    H    single    0.970  0.020  1.090
 T6M  C    H14  single    0.970  0.020  1.090
 T6M  C    H1   single    0.970  0.020  1.090
 T6M  C11  H13  single    0.930  0.020  1.080
 T6M  C2   H3   single    0.970  0.020  1.090
 T6M  C2   H2   single    0.970  0.020  1.090
 T6M  C3   H5   single    0.970  0.020  1.090
 T6M  C3   H4   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
 T6M  S    N1   C3   116.68  3.000
 T6M  S    N1   C4   116.35  3.000
 T6M  C3   N1   C4   112.96  3.000
 T6M  H6   C4   H7   108.50  3.000
 T6M  H6   C4   C5   109.61  3.000
 T6M  H7   C4   C5   108.64  3.000
 T6M  H6   C4   N1   111.01  3.000
 T6M  H7   C4   N1   109.88  3.000
 T6M  C5   C4   N1   109.17  3.000
 T6M  H8   C5   H9   108.10  3.000
 T6M  H8   C5   N    110.01  3.000
 T6M  H9   C5   N    109.32  3.000
 T6M  H8   C5   C4   109.26  3.000
 T6M  H9   C5   C4   109.49  3.000
 T6M  N    C5   C4   110.62  3.000
 T6M  S    C6   C11  119.43  3.000
 T6M  C11  C6   C7   120.99  3.000
 T6M  S    C6   C7   119.54  3.000
 T6M  H10  C7   C8   119.16  3.000
 T6M  H10  C7   C6   121.30  3.000
 T6M  C8   C7   C6   119.54  3.000
 T6M  H11  C8   C9   120.72  3.000
 T6M  H11  C8   C7   120.03  3.000
 T6M  C9   C8   C7   119.25  3.000
 T6M  H12  C10  C9   120.71  3.000
 T6M  H12  C10  C11  120.04  3.000
 T6M  C9   C10  C11  119.25  3.000
 T6M  C2   N    C1   125.74  3.000
 T6M  C2   N    C5   112.59  3.000
 T6M  C1   N    C5   121.58  3.000
 T6M  H1   C    H14  108.18  3.000
 T6M  H1   C    H    107.59  3.000
 T6M  H14  C    H    108.40  3.000
 T6M  H1   C    C1   111.63  3.000
 T6M  H14  C    C1   108.86  3.000
 T6M  H    C    C1   112.06  3.000
 T6M  O    C1   C    120.95  3.000
 T6M  O    C1   N    121.81  3.000
 T6M  C    C1   N    117.24  3.000
 T6M  H13  C11  C10  119.16  3.000
 T6M  H13  C11  C6   121.30  3.000
 T6M  C10  C11  C6   119.53  3.000
 T6M  H2   C2   H3   107.30  3.000
 T6M  H2   C2   C3   108.50  3.000
 T6M  H3   C2   C3   109.57  3.000
 T6M  H2   C2   N    111.56  3.000
 T6M  H3   C2   N    109.40  3.000
 T6M  C3   C2   N    110.44  3.000
 T6M  H4   C3   H5   108.65  3.000
 T6M  H4   C3   C2   108.69  3.000
 T6M  H5   C3   C2   109.26  3.000
 T6M  H4   C3   N1   109.88  3.000
 T6M  H5   C3   N1   111.31  3.000
 T6M  C2   C3   N1   109.02  3.000
 T6M  CL1  C9   C10  119.29  3.000
 T6M  C10  C9   C8   121.43  3.000
 T6M  CL1  C9   C8   119.27  3.000
 T6M  O2   S    O1   119.81  3.000
 T6M  O2   S    C6   108.17  3.000
 T6M  O1   S    C6   107.94  3.000
 T6M  C6   S    N1   105.94  3.000
 T6M  O2   S    N1   107.07  3.000
 T6M  O1   S    N1   107.11  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
 T6M  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 T6M  CONST_02  C9   C10  C11  C6     0.00   0.0  0
 T6M  CONST_03  C10  C11  C6   C7     0.00   0.0  0
 T6M  CONST_04  C10  C9   C8   C7     0.00   0.0  0
 T6M  CONST_05  C11  C6   C7   C8     0.00   0.0  0
 T6M  CONST_06  C11  C10  C9   C8     0.00   0.0  0
 T6M  CONST_07  CL1  C9   C8   C7   180.00   0.0  0
 T6M  CONST_08  S    C6   C7   C8   180.00   0.0  0
 T6M  CONST_09  S    C6   C11  C10  180.00   0.0  0
 T6M  CONST_10  CL1  C9   C10  C11  180.00   0.0  0
 T6M  CONST_11  H11  C8   C7   C6   180.00   0.0  0
 T6M  CONST_12  H12  C10  C11  C6   180.00   0.0  0
 T6M  CONST_13  H13  C11  C6   C7   180.00   0.0  0
 T6M  CONST_14  H10  C7   C6   C11  180.00   0.0  0
 T6M  CONST_15  C    C1   N    C5   180.00   0.0  0
 T6M  CONST_16  O    C1   N    C5     0.00   0.0  0
 T6M  CONST_17  C2   N    C1   C      0.00   0.0  0
 T6M  CONST_18  C2   N    C1   O    180.00   0.0  0
 T6M  Var_01    N    C2   C3   N1    55.84  30.0  1
 T6M  Var_02    N    C5   C4   N1   -55.07  30.0  1
 T6M  Var_03    C2   C3   N1   C4   -57.22  30.0  1
 T6M  Var_04    C2   N    C5   C4    57.15  30.0  1
 T6M  Var_05    C3   N1   C4   C5    56.86  30.0  1
 T6M  Var_06    C3   C2   N    C5   -57.51  30.0  1
 T6M  Var_07    C7   C6   S    N1    91.17  30.0  3
 T6M  Var_08    C6   S    N1   C4   -66.09  30.0  2
 T6M  Var_09    H    C    C1   N     56.57  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
 T6M  plan-1  C6   0.020
 T6M  plan-1  C7   0.020
 T6M  plan-1  C8   0.020
 T6M  plan-1  C10  0.020
 T6M  plan-1  C11  0.020
 T6M  plan-1  C9   0.020
 T6M  plan-1  S    0.020
 T6M  plan-1  CL1  0.020
 T6M  plan-1  H10  0.020
 T6M  plan-1  H11  0.020
 T6M  plan-1  H12  0.020
 T6M  plan-1  H13  0.020
 T6M  plan-2  C5   0.020
 T6M  plan-2  N    0.020
 T6M  plan-2  C    0.020
 T6M  plan-2  O    0.020
 T6M  plan-2  C1   0.020
 T6M  plan-2  C2   0.020

