# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 10:17:45 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 4-piperidin-1-ylsulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCCCC2
#
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
 UG8  UG8  4-piperidin-1-ylsulfonylbenzaldehyde  ligand  32  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UG8
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
 UG8  C10  C  CH2   0  -0.320  -26.8151  18.9459   0.9782
 UG8  C13  C  CH2   0  -0.490  -25.6575  16.6291   0.2632
 UG8  C17  C  CR16  0  -0.266  -21.8912  20.6743   2.1068
 UG8  C03  C  CR6   0  -0.003  -22.4339  21.1889   3.2784
 UG8  C04  C  CR16  0  -0.253  -23.7837  21.5346   3.3316
 UG8  C05  C  CR16  0  -0.221  -24.5855  21.3603   2.2203
 UG8  C06  C  CR6   0  -0.189  -24.0308  20.8301   1.0577
 UG8  C11  C  CH2   0  -0.425  -27.8173  17.8725   0.5544
 UG8  C12  C  CH2   0  -0.439  -27.1204  16.6977  -0.1478
 UG8  C14  C  CH2   0  -0.271  -24.9103  17.8783  -0.1978
 UG8  C16  C  CR16  0  -0.220  -22.6876  20.4899   0.9866
 UG8  N09  N  N     0  -0.581  -25.7787  19.0591  -0.0499
 UG8  O08  O  OS    0  -0.642  -26.1387  21.5266  -0.3221
 UG8  O15  O  OS    0  -0.646  -24.2542  20.3726  -1.5143
 UG8  S07  S  S     0   1.382  -25.0926  20.5195  -0.3370
 UG8  H1   H  HCH2  0   0.244  -26.3638  18.6977   1.9444
 UG8  H2   H  HCH2  0   0.258  -25.1633  15.7607  -0.1743
 UG8  H3   H  HCH2  0   0.239  -25.5785  16.5156   1.3471
 UG8  H4   H  HCR6  0   0.283  -20.8400  20.4153   2.0651
 UG8  H5   H  H     0   0.207  -20.5067  21.0642   4.2907
 UG8  H8   H  HCR6  0   0.280  -24.2063  21.9445   4.2395
 UG8  H9   H  HCR6  0   0.292  -25.6291  21.6411   2.2632
 UG8  H10  H  HCH2  0   0.238  -28.5687  18.3108  -0.1034
 UG8  H11  H  HCH2  0   0.229  -27.1803  16.8193  -1.2323
 UG8  H12  H  HCH2  0   0.243  -27.6262  15.7600   0.0854
 UG8  H13  H  HCH2  0   0.259  -24.6449  17.7755  -1.2491
 UG8  H14  H  HCH2  0   0.245  -23.9818  17.9824   0.3759
 UG8  H15  H  HCR6  0   0.293  -22.2592  20.0946   0.0762
 UG8  O1   O  O     0  -0.362  -21.9317  21.7773   5.5229
 UG8  H16  H  HCH2  0   0.278  -27.3211  19.9010   1.0971
 UG8  H6   H  HCH2  0   0.236  -28.3405  17.5313   1.4496
 UG8  C02  C  C1    0   0.124  -21.5579  21.3581   4.4553

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
 UG8  O15  S07  double    1.453  0.020  1.453
 UG8  C14  N09  single    1.473  0.020  1.473
 UG8  C14  C13  single    1.527  0.020  1.527
 UG8  O08  S07  double    1.452  0.020  1.452
 UG8  S07  N09  single    1.639  0.020  1.639
 UG8  S07  C06  single    1.780  0.020  1.780
 UG8  N09  C10  single    1.464  0.020  1.464
 UG8  C12  C13  single    1.521  0.020  1.521
 UG8  C12  C11  single    1.536  0.020  1.536
 UG8  C10  C11  single    1.528  0.020  1.528
 UG8  C16  C06  aromatic  1.387  0.020  1.387
 UG8  C16  C17  aromatic  1.387  0.020  1.387
 UG8  C06  C05  aromatic  1.393  0.020  1.393
 UG8  C17  C03  aromatic  1.390  0.020  1.390
 UG8  C05  C04  aromatic  1.381  0.020  1.381
 UG8  C03  C04  aromatic  1.394  0.020  1.394
 UG8  C03  C02  single    1.477  0.020  1.477
 UG8  C10  H1   single    0.970  0.020  1.090
 UG8  C13  H2   single    0.970  0.020  1.090
 UG8  C13  H3   single    0.970  0.020  1.090
 UG8  C17  H4   single    0.930  0.020  1.080
 UG8  C02  H5   single    0.930  0.020  1.080
 UG8  C04  H8   single    0.930  0.020  1.080
 UG8  C05  H9   single    0.930  0.020  1.080
 UG8  C11  H10  single    0.970  0.020  1.090
 UG8  C12  H11  single    0.970  0.020  1.090
 UG8  C12  H12  single    0.970  0.020  1.090
 UG8  C14  H13  single    0.970  0.020  1.090
 UG8  C14  H14  single    0.970  0.020  1.090
 UG8  C16  H15  single    0.930  0.020  1.080
 UG8  C02  O1   double    1.206  0.020  1.206
 UG8  C10  H16  single    0.970  0.020  1.090
 UG8  C11  H6   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
 UG8  H16  C10  H1   107.12  3.000
 UG8  H16  C10  N09  109.77  3.000
 UG8  H1   C10  N09  110.20  3.000
 UG8  H16  C10  C11  110.01  3.000
 UG8  H1   C10  C11  110.84  3.000
 UG8  N09  C10  C11  108.89  3.000
 UG8  H3   C13  H2   106.41  3.000
 UG8  H3   C13  C14  110.43  3.000
 UG8  H2   C13  C14  107.97  3.000
 UG8  H3   C13  C12  110.01  3.000
 UG8  H2   C13  C12  111.30  3.000
 UG8  C14  C13  C12  110.62  3.000
 UG8  H4   C17  C16  119.63  3.000
 UG8  H4   C17  C03  119.98  3.000
 UG8  C16  C17  C03  120.39  3.000
 UG8  C04  C03  C02  121.02  3.000
 UG8  C02  C03  C17  118.85  3.000
 UG8  C04  C03  C17  120.13  3.000
 UG8  H8   C04  C05  119.74  3.000
 UG8  H8   C04  C03  120.26  3.000
 UG8  C05  C04  C03  119.99  3.000
 UG8  H9   C05  C06  121.07  3.000
 UG8  H9   C05  C04  119.70  3.000
 UG8  C06  C05  C04  119.23  3.000
 UG8  S07  C06  C16  119.64  3.000
 UG8  C16  C06  C05  121.44  3.000
 UG8  S07  C06  C05  118.87  3.000
 UG8  H6   C11  H10  106.86  3.000
 UG8  H6   C11  C12  110.69  3.000
 UG8  H10  C11  C12  110.14  3.000
 UG8  H6   C11  C10  107.84  3.000
 UG8  H10  C11  C10  109.67  3.000
 UG8  C12  C11  C10  111.49  3.000
 UG8  H12  C12  H11  106.41  3.000
 UG8  H12  C12  C11  110.45  3.000
 UG8  H11  C12  C11  110.10  3.000
 UG8  H12  C12  C13  110.46  3.000
 UG8  H11  C12  C13  109.02  3.000
 UG8  C11  C12  C13  110.33  3.000
 UG8  H14  C14  H13  107.92  3.000
 UG8  H14  C14  N09  111.75  3.000
 UG8  H13  C14  N09  108.43  3.000
 UG8  H14  C14  C13  109.52  3.000
 UG8  H13  C14  C13  109.48  3.000
 UG8  N09  C14  C13  109.69  3.000
 UG8  H15  C16  C06  121.09  3.000
 UG8  H15  C16  C17  120.09  3.000
 UG8  C06  C16  C17  118.82  3.000
 UG8  S07  N09  C14  116.74  3.000
 UG8  S07  N09  C10  119.22  3.000
 UG8  C14  N09  C10  115.20  3.000
 UG8  O15  S07  O08  119.62  3.000
 UG8  O08  S07  N09  108.34  3.000
 UG8  O15  S07  N09  107.06  3.000
 UG8  N09  S07  C06  105.54  3.000
 UG8  O08  S07  C06  107.50  3.000
 UG8  O15  S07  C06  107.96  3.000
 UG8  O1   C02  H5   121.30  3.000
 UG8  O1   C02  C03  124.15  3.000
 UG8  H5   C02  C03  114.55  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
 UG8  CONST_01  C05  C06  C16  C17     0.00   0.0  0
 UG8  CONST_02  C05  C04  C03  C17     0.00   0.0  0
 UG8  CONST_03  C06  C16  C17  C03     0.00   0.0  0
 UG8  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 UG8  CONST_05  C16  C06  C05  C04     0.00   0.0  0
 UG8  CONST_06  C16  C17  C03  C04     0.00   0.0  0
 UG8  CONST_07  S07  C06  C16  C17   180.00   0.0  0
 UG8  CONST_08  C16  C17  C03  C02   180.00   0.0  0
 UG8  CONST_09  C05  C04  C03  C02   180.00   0.0  0
 UG8  CONST_10  S07  C06  C05  C04   180.00   0.0  0
 UG8  CONST_11  H8   C04  C03  C17   180.00   0.0  0
 UG8  CONST_12  H15  C16  C17  C03   180.00   0.0  0
 UG8  CONST_13  H9   C05  C04  C03   180.00   0.0  0
 UG8  CONST_14  H4   C17  C03  C04   180.00   0.0  0
 UG8  Var_01    C13  C14  N09  C10    26.09  30.0  1
 UG8  Var_02    C13  C12  C11  C10    23.34  30.0  1
 UG8  Var_03    C14  C13  C12  C11   -63.76  30.0  1
 UG8  Var_04    C14  N09  C10  C11   -66.45  30.0  1
 UG8  Var_05    N09  C14  C13  C12    37.97  30.0  1
 UG8  Var_06    N09  C10  C11  C12    37.15  30.0  1
 UG8  Var_07    C06  S07  N09  C10    73.04  30.0  3
 UG8  Var_08    N09  S07  C06  C05   -82.99  30.0  2
 UG8  Var_09    O1   C02  C03  C17  -178.93  30.0  2

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
 UG8  plan-1  C17  0.020
 UG8  plan-1  C03  0.020
 UG8  plan-1  C04  0.020
 UG8  plan-1  C05  0.020
 UG8  plan-1  C06  0.020
 UG8  plan-1  C16  0.020
 UG8  plan-1  S07  0.020
 UG8  plan-1  H4   0.020
 UG8  plan-1  H8   0.020
 UG8  plan-1  H9   0.020
 UG8  plan-1  H15  0.020
 UG8  plan-1  C02  0.020
 UG8  plan-2  C03  0.020
 UG8  plan-2  H5   0.020
 UG8  plan-2  O1   0.020
 UG8  plan-2  C02  0.020

