# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:59:36 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)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
 UWK  UWK  4-[(3~{R})-3-methoxypiperidin-1-yl]sulfonylbenzaldehyde  ligand  36  19  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UWK
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
 UWK  C01  C  C1    0   0.124  19.7147  21.1188   4.2531
 UWK  C02  C  CR6   0  -0.002  18.7712  21.1217   3.1167
 UWK  C03  C  CR16  0  -0.254  17.8714  22.1697   2.9319
 UWK  C04  C  CR16  0  -0.219  16.9923  22.1465   1.8653
 UWK  C05  C  CR6   0  -0.188  17.0219  21.0679   0.9856
 UWK  C09  C  CH2   0  -0.346  17.0165  23.2397  -1.5094
 UWK  C10  C  CH1   0   0.050  17.2470  23.8407  -2.8955
 UWK  C13  C  CH2   0  -0.469  18.4187  23.1403  -3.5668
 UWK  C14  C  CH2   0  -0.435  18.2202  21.6297  -3.5953
 UWK  C15  C  CH2   0  -0.309  17.9255  21.0839  -2.2066
 UWK  C17  C  CR16  0  -0.217  17.9109  20.0159   1.1575
 UWK  C18  C  CR16  0  -0.265  18.7883  20.0511   2.2291
 UWK  N08  N  N     0  -0.561  16.7803  21.8027  -1.6382
 UWK  O07  O  OS    0  -0.642  14.7916  21.8908  -0.1186
 UWK  O11  O  O2    0  -0.480  16.1303  23.7073  -3.7389
 UWK  O16  O  OS    0  -0.642  15.7413  19.6769  -0.8226
 UWK  S06  S  S     0   1.376  15.9427  21.0604  -0.4284
 UWK  H1   H  H     0   0.207  20.3838  20.2418   4.2920
 UWK  H4   H  HCR6  0   0.280  17.8523  23.0020   3.6231
 UWK  H5   H  HCR6  0   0.292  16.2881  22.9557   1.7293
 UWK  H7   H  HCH2  0   0.283  16.1709  23.7148  -1.0159
 UWK  H8   H  HCH1  0   0.231  17.4877  24.9044  -2.7472
 UWK  H9   H  HCH3  0   0.236  14.2886  24.4185  -4.1738
 UWK  H10  H  HCH3  0   0.206  14.4958  24.0084  -2.4689
 UWK  H11  H  HCH3  0   0.204  15.2357  25.4819  -3.1209
 UWK  H12  H  HCH2  0   0.233  19.3266  23.3820  -3.0068
 UWK  H13  H  HCH2  0   0.250  18.5602  23.5328  -4.5757
 UWK  H14  H  HCH2  0   0.236  17.4040  21.3623  -4.2687
 UWK  H15  H  HCH2  0   0.248  19.1185  21.1381  -3.9721
 UWK  H16  H  HCH2  0   0.275  17.6977  20.0222  -2.2683
 UWK  H17  H  HCH2  0   0.235  18.8050  21.2047  -1.5601
 UWK  H18  H  HCR6  0   0.294  17.9227  19.1751   0.4779
 UWK  H19  H  HCR6  0   0.283  19.4857  19.2356   2.3786
 UWK  O1   O  O     0  -0.361  19.7710  21.9872   5.0884
 UWK  H6   H  HCH2  0   0.251  17.9042  23.4363  -0.8943
 UWK  C12  C  CH3   0  -0.404  14.9956  24.4358  -3.3450

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
 UWK  C12  O11  single    1.405  0.020  1.405
 UWK  C14  C13  single    1.524  0.020  1.524
 UWK  C14  C15  single    1.521  0.020  1.521
 UWK  O11  C10  single    1.406  0.020  1.406
 UWK  C13  C10  single    1.521  0.020  1.521
 UWK  C10  C09  single    1.528  0.020  1.528
 UWK  C15  N08  single    1.467  0.020  1.467
 UWK  N08  C09  single    1.462  0.020  1.462
 UWK  N08  S06  single    1.648  0.020  1.648
 UWK  O16  S06  double    1.453  0.020  1.453
 UWK  S06  O07  double    1.453  0.020  1.453
 UWK  S06  C05  single    1.779  0.020  1.779
 UWK  C05  C17  aromatic  1.388  0.020  1.388
 UWK  C05  C04  aromatic  1.392  0.020  1.392
 UWK  C17  C18  aromatic  1.385  0.020  1.385
 UWK  C04  C03  aromatic  1.382  0.020  1.382
 UWK  C18  C02  aromatic  1.391  0.020  1.391
 UWK  C03  C02  aromatic  1.394  0.020  1.394
 UWK  C02  C01  single    1.477  0.020  1.477
 UWK  C01  H1   single    0.930  0.020  1.080
 UWK  C03  H4   single    0.930  0.020  1.080
 UWK  C04  H5   single    0.930  0.020  1.080
 UWK  C09  H6   single    0.970  0.020  1.090
 UWK  C09  H7   single    0.970  0.020  1.090
 UWK  C10  H8   single    0.970  0.020  1.090
 UWK  C12  H9   single    0.970  0.020  1.090
 UWK  C12  H10  single    0.970  0.020  1.090
 UWK  C12  H11  single    0.970  0.020  1.090
 UWK  C13  H12  single    0.970  0.020  1.090
 UWK  C13  H13  single    0.970  0.020  1.090
 UWK  C14  H14  single    0.970  0.020  1.090
 UWK  C14  H15  single    0.970  0.020  1.090
 UWK  C15  H16  single    0.970  0.020  1.090
 UWK  C15  H17  single    0.970  0.020  1.090
 UWK  C17  H18  single    0.930  0.020  1.080
 UWK  C18  H19  single    0.930  0.020  1.080
 UWK  C01  O1   double    1.206  0.020  1.206

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
 UWK  O1   C01  H1   121.29  3.000
 UWK  O1   C01  C02  124.14  3.000
 UWK  H1   C01  C02  114.57  3.000
 UWK  C18  C02  C03  120.14  3.000
 UWK  C03  C02  C01  121.06  3.000
 UWK  C18  C02  C01  118.80  3.000
 UWK  H4   C03  C04  119.64  3.000
 UWK  H4   C03  C02  120.34  3.000
 UWK  C04  C03  C02  120.02  3.000
 UWK  H5   C04  C05  120.94  3.000
 UWK  H5   C04  C03  119.91  3.000
 UWK  C05  C04  C03  119.15  3.000
 UWK  S06  C05  C17  118.94  3.000
 UWK  C17  C05  C04  121.50  3.000
 UWK  S06  C05  C04  119.52  3.000
 UWK  H7   C09  H6   107.22  3.000
 UWK  H7   C09  N08  110.09  3.000
 UWK  H6   C09  N08  110.86  3.000
 UWK  H7   C09  C10  110.90  3.000
 UWK  H6   C09  C10  108.41  3.000
 UWK  N08  C09  C10  109.33  3.000
 UWK  H8   C10  O11  110.26  3.000
 UWK  H8   C10  C13  109.63  3.000
 UWK  O11  C10  C13  107.66  3.000
 UWK  H8   C10  C09  106.91  3.000
 UWK  C13  C10  C09  109.59  3.000
 UWK  O11  C10  C09  112.77  3.000
 UWK  H13  C13  H12  106.63  3.000
 UWK  H13  C13  C14  110.85  3.000
 UWK  H12  C13  C14  109.68  3.000
 UWK  H13  C13  C10  110.00  3.000
 UWK  H12  C13  C10  108.16  3.000
 UWK  C14  C13  C10  111.36  3.000
 UWK  H15  C14  H14  106.99  3.000
 UWK  H15  C14  C15  108.25  3.000
 UWK  H14  C14  C15  109.30  3.000
 UWK  H15  C14  C13  110.23  3.000
 UWK  H14  C14  C13  110.60  3.000
 UWK  C15  C14  C13  111.34  3.000
 UWK  H17  C15  H16  107.97  3.000
 UWK  H17  C15  N08  110.08  3.000
 UWK  H16  C15  N08  109.68  3.000
 UWK  H17  C15  C14  110.05  3.000
 UWK  H16  C15  C14  109.83  3.000
 UWK  N08  C15  C14  109.22  3.000
 UWK  H18  C17  C18  119.94  3.000
 UWK  H18  C17  C05  121.23  3.000
 UWK  C18  C17  C05  118.82  3.000
 UWK  H19  C18  C17  119.68  3.000
 UWK  H19  C18  C02  119.95  3.000
 UWK  C17  C18  C02  120.36  3.000
 UWK  S06  N08  C15  117.42  3.000
 UWK  S06  N08  C09  117.39  3.000
 UWK  C15  N08  C09  112.93  3.000
 UWK  C12  O11  C10  115.10  3.000
 UWK  O16  S06  O07  119.50  3.000
 UWK  O07  S06  N08  107.57  3.000
 UWK  O16  S06  N08  107.47  3.000
 UWK  O07  S06  C05  107.98  3.000
 UWK  O16  S06  C05  107.69  3.000
 UWK  N08  S06  C05  105.86  3.000
 UWK  H11  C12  H10  107.98  3.000
 UWK  H11  C12  H9   108.22  3.000
 UWK  H10  C12  H9   107.83  3.000
 UWK  H11  C12  O11  112.04  3.000
 UWK  H10  C12  O11  112.98  3.000
 UWK  H9   C12  O11  107.61  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
 UWK  CONST_01  C05  C17  C18  C02    0.00   0.0  0
 UWK  CONST_02  C05  C04  C03  C02    0.00   0.0  0
 UWK  CONST_03  C17  C05  C04  C03    0.00   0.0  0
 UWK  CONST_04  C17  C18  C02  C03    0.00   0.0  0
 UWK  CONST_05  C18  C17  C05  C04    0.00   0.0  0
 UWK  CONST_06  C18  C02  C03  C04    0.00   0.0  0
 UWK  CONST_07  C17  C18  C02  C01  180.00   0.0  0
 UWK  CONST_08  C04  C03  C02  C01  180.00   0.0  0
 UWK  CONST_09  S06  C05  C04  C03  180.00   0.0  0
 UWK  CONST_10  S06  C05  C17  C18  180.00   0.0  0
 UWK  CONST_11  H18  C17  C18  C02  180.00   0.0  0
 UWK  CONST_12  H5   C04  C03  C02  180.00   0.0  0
 UWK  CONST_13  H19  C18  C02  C03  180.00   0.0  0
 UWK  CONST_14  H4   C03  C04  C05  180.00   0.0  0
 UWK  Var_01    C14  C15  N08  C09  -60.22  30.0  1
 UWK  Var_02    C15  C14  C13  C10  -53.21  30.0  1
 UWK  Var_03    C15  N08  C09  C10   62.19  30.0  1
 UWK  Var_04    N08  C15  C14  C13   54.47  30.0  1
 UWK  Var_05    N08  S06  C05  C04   89.39  30.0  2
 UWK  Var_06    O1   C01  C02  C03    0.66  30.0  2
 UWK  Var_07    H9   C12  O11  C10  168.24  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UWK  chir_01  C10  O11  C13  C09  positiv

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
 UWK  plan-1  C01  0.020
 UWK  plan-1  C02  0.020
 UWK  plan-1  C03  0.020
 UWK  plan-1  C04  0.020
 UWK  plan-1  C05  0.020
 UWK  plan-1  C17  0.020
 UWK  plan-1  C18  0.020
 UWK  plan-1  S06  0.020
 UWK  plan-1  H4   0.020
 UWK  plan-1  H5   0.020
 UWK  plan-1  H18  0.020
 UWK  plan-1  H19  0.020
 UWK  plan-2  C01  0.020
 UWK  plan-2  C02  0.020
 UWK  plan-2  H1   0.020
 UWK  plan-2  O1   0.020

