# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:56:49 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[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
 UVB  UVB  4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde  ligand  33  18  .  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_UVB
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
 UVB  C01  C  C1    0   0.124  -21.4413  -21.1199  -4.3030
 UVB  C02  C  CR6   0  -0.001  -22.3949  -21.0394  -3.1783
 UVB  C03  C  CR16  0  -0.254  -23.4119  -21.9810  -3.0310
 UVB  C04  C  CR16  0  -0.220  -24.2872  -21.8911  -1.9652
 UVB  C05  C  CR6   0  -0.187  -24.1364  -20.8529  -1.0499
 UVB  C09  C  CH2   0  -0.325  -24.3627  -23.1264   1.3439
 UVB  C10  C  CH1   0   0.079  -24.1396  -23.7961   2.6937
 UVB  C12  C  CH2   0  -0.486  -22.8650  -23.2710   3.3388
 UVB  C13  C  CH2   0  -0.442  -22.9099  -21.7519   3.4418
 UVB  C14  C  CH2   0  -0.307  -23.1794  -21.1171   2.0877
 UVB  C16  C  CR16  0  -0.217  -23.1356  -19.9006  -1.1892
 UVB  C17  C  CR16  0  -0.266  -22.2629  -20.0025  -2.2607
 UVB  N08  N  N     0  -0.571  -24.4172  -21.6782   1.5361
 UVB  O07  O  OS    0  -0.641  -26.4267  -21.4937   0.0521
 UVB  S06  S  S     0   1.375  -25.1951  -20.7968   0.3773
 UVB  H1   H  H     0   0.207  -20.6785  -20.3223  -4.3181
 UVB  H4   H  HCR6  0   0.280  -23.5224  -22.7827  -3.7492
 UVB  H5   H  HCR6  0   0.293  -25.0800  -22.6179  -1.8540
 UVB  H6   H  HCH2  0   0.279  -25.2998  -23.4768   0.9149
 UVB  H7   H  HCH2  0   0.238  -23.5476  -23.3986   0.6592
 UVB  H8   H  HCH1  0   0.204  -24.9915  -23.5371   3.3396
 UVB  H9   H  HCH2  0   0.246  -22.7335  -23.7132   4.3301
 UVB  H10  H  HCH2  0   0.226  -22.0065  -23.5778   2.7319
 UVB  H11  H  HCH2  0   0.252  -21.9639  -21.3676   3.8260
 UVB  H12  H  HCH2  0   0.236  -23.6901  -21.4433   4.1422
 UVB  H13  H  HCH2  0   0.238  -22.3396  -21.3091   1.4071
 UVB  H14  H  HCH2  0   0.276  -23.2844  -20.0402   2.1990
 UVB  H15  H  HCR6  0   0.294  -23.0326  -19.0881  -0.4833
 UVB  H16  H  HCR6  0   0.284  -21.4746  -19.2692  -2.3833
 UVB  O1   O  O     0  -0.361  -21.4666  -21.9767  -5.1517
 UVB  O11  O  OH1   0  -0.665  -24.0963  -25.1806   2.4418
 UVB  O15  O  OS    0  -0.641  -25.2483  -19.4241   0.8450
 UVB  H17  H  HOH1  0   0.452  -23.9679  -25.6355   3.2800

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
 UVB  C01  C02  single    1.477  0.020  1.477
 UVB  C02  C03  aromatic  1.394  0.020  1.394
 UVB  C02  C17  aromatic  1.391  0.020  1.391
 UVB  C03  C04  aromatic  1.382  0.020  1.382
 UVB  C17  C16  aromatic  1.386  0.020  1.386
 UVB  C04  C05  aromatic  1.392  0.020  1.392
 UVB  C16  C05  aromatic  1.389  0.020  1.389
 UVB  C05  S06  single    1.778  0.020  1.778
 UVB  O07  S06  double    1.452  0.020  1.452
 UVB  S06  O15  double    1.451  0.020  1.451
 UVB  S06  N08  single    1.651  0.020  1.651
 UVB  C09  N08  single    1.462  0.020  1.462
 UVB  C09  C10  single    1.523  0.020  1.523
 UVB  N08  C14  single    1.467  0.020  1.467
 UVB  C14  C13  single    1.520  0.020  1.520
 UVB  O11  C10  single    1.408  0.020  1.408
 UVB  C10  C12  single    1.522  0.020  1.522
 UVB  C12  C13  single    1.523  0.020  1.523
 UVB  C01  H1   single    0.930  0.020  1.080
 UVB  C03  H4   single    0.930  0.020  1.080
 UVB  C04  H5   single    0.930  0.020  1.080
 UVB  C09  H6   single    0.970  0.020  1.090
 UVB  C09  H7   single    0.970  0.020  1.090
 UVB  C10  H8   single    0.970  0.020  1.090
 UVB  C12  H9   single    0.970  0.020  1.090
 UVB  C12  H10  single    0.970  0.020  1.090
 UVB  C13  H11  single    0.970  0.020  1.090
 UVB  C13  H12  single    0.970  0.020  1.090
 UVB  C14  H13  single    0.970  0.020  1.090
 UVB  C14  H14  single    0.970  0.020  1.090
 UVB  C16  H15  single    0.930  0.020  1.080
 UVB  C17  H16  single    0.930  0.020  1.080
 UVB  O11  H17  single    0.850  0.020  0.980
 UVB  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
 UVB  O1   C01  H1   121.21  3.000
 UVB  O1   C01  C02  124.13  3.000
 UVB  H1   C01  C02  114.66  3.000
 UVB  C17  C02  C03  120.21  3.000
 UVB  C17  C02  C01  118.80  3.000
 UVB  C03  C02  C01  120.99  3.000
 UVB  H4   C03  C04  119.70  3.000
 UVB  H4   C03  C02  120.32  3.000
 UVB  C04  C03  C02  119.98  3.000
 UVB  H5   C04  C05  120.87  3.000
 UVB  H5   C04  C03  119.99  3.000
 UVB  C05  C04  C03  119.14  3.000
 UVB  S06  C05  C16  119.21  3.000
 UVB  S06  C05  C04  119.13  3.000
 UVB  C16  C05  C04  121.57  3.000
 UVB  H7   C09  H6   108.26  3.000
 UVB  H7   C09  N08  110.79  3.000
 UVB  H6   C09  N08  109.79  3.000
 UVB  H7   C09  C10  109.55  3.000
 UVB  H6   C09  C10  109.50  3.000
 UVB  N08  C09  C10  108.94  3.000
 UVB  H8   C10  O11  111.12  3.000
 UVB  H8   C10  C12  108.57  3.000
 UVB  O11  C10  C12  112.92  3.000
 UVB  H8   C10  C09  107.66  3.000
 UVB  C12  C10  C09  110.28  3.000
 UVB  O11  C10  C09  106.16  3.000
 UVB  H10  C12  H9   107.15  3.000
 UVB  H10  C12  C13  109.87  3.000
 UVB  H9   C12  C13  110.22  3.000
 UVB  H10  C12  C10  108.96  3.000
 UVB  H9   C12  C10  110.21  3.000
 UVB  C13  C12  C10  110.37  3.000
 UVB  H12  C13  H11  107.09  3.000
 UVB  H12  C13  C14  109.05  3.000
 UVB  H11  C13  C14  108.69  3.000
 UVB  H12  C13  C12  110.24  3.000
 UVB  H11  C13  C12  110.46  3.000
 UVB  C14  C13  C12  111.20  3.000
 UVB  H14  C14  H13  108.08  3.000
 UVB  H14  C14  N08  109.62  3.000
 UVB  H13  C14  N08  110.21  3.000
 UVB  H14  C14  C13  109.85  3.000
 UVB  H13  C14  C13  110.10  3.000
 UVB  N08  C14  C13  108.97  3.000
 UVB  H15  C16  C17  120.01  3.000
 UVB  H15  C16  C05  121.23  3.000
 UVB  C17  C16  C05  118.76  3.000
 UVB  H16  C17  C16  119.73  3.000
 UVB  H16  C17  C02  119.92  3.000
 UVB  C16  C17  C02  120.34  3.000
 UVB  S06  N08  C14  117.22  3.000
 UVB  C14  N08  C09  113.39  3.000
 UVB  S06  N08  C09  117.02  3.000
 UVB  O15  S06  O07  119.68  3.000
 UVB  O15  S06  N08  107.23  3.000
 UVB  O07  S06  N08  107.50  3.000
 UVB  N08  S06  C05  105.43  3.000
 UVB  O15  S06  C05  108.08  3.000
 UVB  O07  S06  C05  108.07  3.000
 UVB  H17  O11  C10  108.25  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
 UVB  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 UVB  CONST_02  C05  C16  C17  C02    0.00   0.0  0
 UVB  CONST_03  C16  C17  C02  C03    0.00   0.0  0
 UVB  CONST_04  C16  C05  C04  C03    0.00   0.0  0
 UVB  CONST_05  C17  C02  C03  C04    0.00   0.0  0
 UVB  CONST_06  C17  C16  C05  C04    0.00   0.0  0
 UVB  CONST_07  C04  C03  C02  C01  180.00   0.0  0
 UVB  CONST_08  C16  C17  C02  C01  180.00   0.0  0
 UVB  CONST_09  S06  C05  C04  C03  180.00   0.0  0
 UVB  CONST_10  S06  C05  C16  C17  180.00   0.0  0
 UVB  CONST_11  H5   C04  C03  C02  180.00   0.0  0
 UVB  CONST_12  H15  C16  C17  C02  180.00   0.0  0
 UVB  CONST_13  H16  C17  C02  C03  180.00   0.0  0
 UVB  CONST_14  H4   C03  C04  C05  180.00   0.0  0
 UVB  Var_01    C13  C14  N08  C09  -60.13  30.0  1
 UVB  Var_02    C14  N08  C09  C10   61.25  30.0  1
 UVB  Var_03    C14  C13  C12  C10  -54.47  30.0  1
 UVB  Var_04    N08  C14  C13  C12   55.49  30.0  1
 UVB  Var_05    N08  S06  C05  C04   88.97  30.0  2
 UVB  Var_06    C09  N08  S06  C05  -70.98  30.0  3
 UVB  Var_07    O1   C01  C02  C03   -0.03  30.0  2

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
 UVB  chir_01  C10  C09  O11  C12  negativ

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
 UVB  plan-1  C01  0.020
 UVB  plan-1  C02  0.020
 UVB  plan-1  C03  0.020
 UVB  plan-1  C04  0.020
 UVB  plan-1  C05  0.020
 UVB  plan-1  C16  0.020
 UVB  plan-1  C17  0.020
 UVB  plan-1  S06  0.020
 UVB  plan-1  H4   0.020
 UVB  plan-1  H5   0.020
 UVB  plan-1  H15  0.020
 UVB  plan-1  H16  0.020
 UVB  plan-2  C01  0.020
 UVB  plan-2  C02  0.020
 UVB  plan-2  H1   0.020
 UVB  plan-2  O1   0.020

