# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 08:46:17 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1CCN(CC1)[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
 UHQ  UHQ  4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde  ligand  40  20  .  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_UHQ
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
 UHQ  C10  C  CR16  0  -0.221  -24.0454  -21.9394  -1.9698
 UHQ  C13  C  CR16  0  -0.265  -21.4228  -21.0077  -1.9076
 UHQ  C15  C  C1    0   0.124  -21.3664  -20.8268  -4.3694
 UHQ  C03  C  CH1   0  -0.075  -26.1829  -18.2004   1.8515
 UHQ  C04  C  CH2   0  -0.445  -24.9523  -18.7334   2.5951
 UHQ  C05  C  CH2   0  -0.305  -24.1175  -19.6324   1.6961
 UHQ  C09  C  CR6   0  -0.185  -23.3715  -21.7785  -0.7626
 UHQ  C11  C  CR16  0  -0.252  -23.3971  -21.6255  -3.1497
 UHQ  C12  C  CR6   0  -0.003  -22.0839  -21.1596  -3.1217
 UHQ  C14  C  CR16  0  -0.218  -22.0635  -21.3159  -0.7181
 UHQ  C18  C  CH2   0  -0.311  -26.0973  -20.2631   0.4158
 UHQ  C19  C  CH2   0  -0.429  -26.9761  -19.3736   1.2816
 UHQ  N02  N  NT    0  -0.409  -27.0307  -17.2892   2.6065
 UHQ  N06  N  N     0  -0.565  -24.9575  -20.7277   1.2082
 UHQ  O08  O  OS    0  -0.644  -25.2668  -23.0940   0.4710
 UHQ  O17  O  OS    0  -0.643  -23.2205  -22.4347   1.7663
 UHQ  S07  S  S     0   1.377  -24.2221  -22.1272   0.7606
 UHQ  H1   H  HCR6  0   0.292  -25.0599  -22.3129  -1.9952
 UHQ  H2   H  HCR6  0   0.283  -20.3996  -20.6518  -1.8883
 UHQ  H3   H  H     0   0.207  -20.3248  -20.4910  -4.2245
 UHQ  H6   H  HCH3  0   0.230  -27.1647  -15.2985   3.2114
 UHQ  H7   H  HCH3  0   0.193  -25.5544  -15.9792   3.4505
 UHQ  H8   H  HCH3  0   0.230  -26.1190  -15.5799   1.8218
 UHQ  H9   H  HCH3  0   0.233  -28.2870  -17.1281   4.2581
 UHQ  H10  H  HCH3  0   0.234  -28.0114  -18.7761   3.7216
 UHQ  H11  H  HCH3  0   0.196  -26.7616  -17.9271   4.6387
 UHQ  H12  H  HCH1  0   0.226  -25.8170  -17.6256   0.9910
 UHQ  H13  H  HCH2  0   0.249  -24.3187  -17.9133   2.9409
 UHQ  H14  H  HCH2  0   0.234  -25.2559  -19.3042   3.4765
 UHQ  H15  H  HCH2  0   0.275  -23.2737  -20.0328   2.2533
 UHQ  H16  H  HCH2  0   0.237  -23.7209  -19.0553   0.8506
 UHQ  H17  H  HCR6  0   0.280  -23.9114  -21.7507  -4.0934
 UHQ  H18  H  HCR6  0   0.292  -21.5410  -21.2045   0.2219
 UHQ  H19  H  HCH2  0   0.276  -26.6755  -21.1147   0.0637
 UHQ  H20  H  HCH2  0   0.238  -25.7461  -19.7074  -0.4633
 UHQ  H21  H  HCH2  0   0.247  -27.8039  -19.0011   0.6750
 UHQ  H22  H  HCH2  0   0.233  -27.4029  -19.9852   2.0799
 UHQ  O1   O  O     0  -0.361  -21.8505  -20.9065  -5.4713
 UHQ  C20  C  CH3   0  -0.520  -26.4311  -15.9854   2.7856
 UHQ  C01  C  CH3   0  -0.532  -27.5310  -17.8083   3.8617

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
 UHQ  C15  C12  single    1.477  0.020  1.477
 UHQ  C12  C11  aromatic  1.394  0.020  1.394
 UHQ  C12  C13  aromatic  1.391  0.020  1.391
 UHQ  C11  C10  aromatic  1.382  0.020  1.382
 UHQ  C13  C14  aromatic  1.386  0.020  1.386
 UHQ  C10  C09  aromatic  1.392  0.020  1.392
 UHQ  C14  C09  aromatic  1.388  0.020  1.388
 UHQ  C09  S07  single    1.779  0.020  1.779
 UHQ  C18  C19  single    1.521  0.020  1.521
 UHQ  C18  N06  single    1.464  0.020  1.464
 UHQ  S07  O08  double    1.453  0.020  1.453
 UHQ  S07  N06  single    1.643  0.020  1.643
 UHQ  S07  O17  double    1.452  0.020  1.452
 UHQ  C19  C03  single    1.527  0.020  1.527
 UHQ  N06  C05  single    1.464  0.020  1.464
 UHQ  C03  N02  single    1.456  0.020  1.456
 UHQ  C03  C04  single    1.533  0.020  1.533
 UHQ  C05  C04  single    1.521  0.020  1.521
 UHQ  N02  C20  single    1.446  0.020  1.446
 UHQ  N02  C01  single    1.448  0.020  1.448
 UHQ  C10  H1   single    0.930  0.020  1.080
 UHQ  C13  H2   single    0.930  0.020  1.080
 UHQ  C15  H3   single    0.930  0.020  1.080
 UHQ  C20  H6   single    0.970  0.020  1.090
 UHQ  C20  H7   single    0.970  0.020  1.090
 UHQ  C20  H8   single    0.970  0.020  1.090
 UHQ  C01  H9   single    0.970  0.020  1.090
 UHQ  C01  H10  single    0.970  0.020  1.090
 UHQ  C01  H11  single    0.970  0.020  1.090
 UHQ  C03  H12  single    0.970  0.020  1.090
 UHQ  C04  H13  single    0.970  0.020  1.090
 UHQ  C04  H14  single    0.970  0.020  1.090
 UHQ  C05  H15  single    0.970  0.020  1.090
 UHQ  C05  H16  single    0.970  0.020  1.090
 UHQ  C11  H17  single    0.930  0.020  1.080
 UHQ  C14  H18  single    0.930  0.020  1.080
 UHQ  C18  H19  single    0.970  0.020  1.090
 UHQ  C18  H20  single    0.970  0.020  1.090
 UHQ  C19  H21  single    0.970  0.020  1.090
 UHQ  C19  H22  single    0.970  0.020  1.090
 UHQ  C15  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
 UHQ  H1   C10  C11  119.89  3.000
 UHQ  H1   C10  C09  120.96  3.000
 UHQ  C11  C10  C09  119.14  3.000
 UHQ  H2   C13  C14  119.63  3.000
 UHQ  H2   C13  C12  120.02  3.000
 UHQ  C14  C13  C12  120.35  3.000
 UHQ  O1   C15  H3   121.25  3.000
 UHQ  O1   C15  C12  124.18  3.000
 UHQ  H3   C15  C12  114.58  3.000
 UHQ  H12  C03  N02  105.84  3.000
 UHQ  H12  C03  C19  106.44  3.000
 UHQ  N02  C03  C19  111.84  3.000
 UHQ  H12  C03  C04  107.14  3.000
 UHQ  N02  C03  C04  115.69  3.000
 UHQ  C19  C03  C04  109.32  3.000
 UHQ  H14  C04  H13  107.33  3.000
 UHQ  H14  C04  C05  108.69  3.000
 UHQ  H13  C04  C05  108.20  3.000
 UHQ  H14  C04  C03  110.47  3.000
 UHQ  H13  C04  C03  110.98  3.000
 UHQ  C05  C04  C03  111.06  3.000
 UHQ  H16  C05  H15  107.93  3.000
 UHQ  H16  C05  N06  110.12  3.000
 UHQ  H15  C05  N06  109.90  3.000
 UHQ  H16  C05  C04  110.05  3.000
 UHQ  H15  C05  C04  109.91  3.000
 UHQ  N06  C05  C04  108.92  3.000
 UHQ  S07  C09  C14  119.23  3.000
 UHQ  S07  C09  C10  119.24  3.000
 UHQ  C14  C09  C10  121.50  3.000
 UHQ  H17  C11  C12  120.27  3.000
 UHQ  H17  C11  C10  119.69  3.000
 UHQ  C12  C11  C10  120.04  3.000
 UHQ  C11  C12  C15  121.06  3.000
 UHQ  C11  C12  C13  120.13  3.000
 UHQ  C15  C12  C13  118.81  3.000
 UHQ  H18  C14  C09  121.17  3.000
 UHQ  H18  C14  C13  119.99  3.000
 UHQ  C09  C14  C13  118.84  3.000
 UHQ  H20  C18  H19  107.89  3.000
 UHQ  H20  C18  N06  110.18  3.000
 UHQ  H19  C18  N06  109.91  3.000
 UHQ  H20  C18  C19  110.16  3.000
 UHQ  H19  C18  C19  109.58  3.000
 UHQ  N06  C18  C19  109.11  3.000
 UHQ  H22  C19  H21  107.50  3.000
 UHQ  H22  C19  C18  108.32  3.000
 UHQ  H21  C19  C18  108.75  3.000
 UHQ  H22  C19  C03  111.13  3.000
 UHQ  H21  C19  C03  109.83  3.000
 UHQ  C18  C19  C03  111.21  3.000
 UHQ  C03  N02  C01  115.25  3.000
 UHQ  C01  N02  C20  111.05  3.000
 UHQ  C03  N02  C20  112.77  3.000
 UHQ  S07  N06  C18  118.12  3.000
 UHQ  S07  N06  C05  118.11  3.000
 UHQ  C18  N06  C05  112.93  3.000
 UHQ  O17  S07  O08  119.55  3.000
 UHQ  O17  S07  N06  107.48  3.000
 UHQ  O08  S07  N06  107.42  3.000
 UHQ  O17  S07  C09  107.74  3.000
 UHQ  N06  S07  C09  106.28  3.000
 UHQ  O08  S07  C09  107.68  3.000
 UHQ  H8   C20  H7   107.68  3.000
 UHQ  H8   C20  H6   107.63  3.000
 UHQ  H7   C20  H6   107.23  3.000
 UHQ  H8   C20  N02  110.14  3.000
 UHQ  H7   C20  N02  114.22  3.000
 UHQ  H6   C20  N02  109.69  3.000
 UHQ  H11  C01  H10  107.66  3.000
 UHQ  H11  C01  H9   107.18  3.000
 UHQ  H10  C01  H9   107.15  3.000
 UHQ  H11  C01  N02  114.17  3.000
 UHQ  H10  C01  N02  111.06  3.000
 UHQ  H9   C01  N02  109.32  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
 UHQ  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 UHQ  CONST_02  C13  C14  C09  C10     0.00   0.0  0
 UHQ  CONST_03  C12  C11  C10  C09     0.00   0.0  0
 UHQ  CONST_04  C12  C13  C14  C09     0.00   0.0  0
 UHQ  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 UHQ  CONST_06  C14  C09  C10  C11     0.00   0.0  0
 UHQ  CONST_07  C15  C12  C11  C10   180.00   0.0  0
 UHQ  CONST_08  S07  C09  C14  C13   180.00   0.0  0
 UHQ  CONST_09  C14  C13  C12  C15   180.00   0.0  0
 UHQ  CONST_10  S07  C09  C10  C11   180.00   0.0  0
 UHQ  CONST_11  H18  C14  C09  C10   180.00   0.0  0
 UHQ  CONST_12  H17  C11  C12  C13   180.00   0.0  0
 UHQ  CONST_13  H2   C13  C14  C09   180.00   0.0  0
 UHQ  CONST_14  H1   C10  C11  C12   180.00   0.0  0
 UHQ  Var_01    N06  C18  C19  C03    56.89  30.0  1
 UHQ  Var_02    N06  C05  C04  C03   -57.18  30.0  1
 UHQ  Var_03    C18  N06  C05  C04    61.08  30.0  1
 UHQ  Var_04    C19  C18  N06  C05   -60.89  30.0  1
 UHQ  Var_05    N06  S07  C09  C10   -88.71  30.0  2
 UHQ  Var_06    C09  S07  N06  C05   -71.56  30.0  2
 UHQ  Var_07    O1   C15  C12  C13  -179.05  30.0  2
 UHQ  Var_08    H6   C20  N02  C03   170.93  30.0  3
 UHQ  Var_09    H9   C01  N02  C03  -170.06  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
 UHQ  chir_01  C03  C19  N02  C04  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
 UHQ  plan-1  C10  0.020
 UHQ  plan-1  C13  0.020
 UHQ  plan-1  C15  0.020
 UHQ  plan-1  C09  0.020
 UHQ  plan-1  C11  0.020
 UHQ  plan-1  C12  0.020
 UHQ  plan-1  C14  0.020
 UHQ  plan-1  S07  0.020
 UHQ  plan-1  H1   0.020
 UHQ  plan-1  H2   0.020
 UHQ  plan-1  H17  0.020
 UHQ  plan-1  H18  0.020
 UHQ  plan-2  C15  0.020
 UHQ  plan-2  C12  0.020
 UHQ  plan-2  H3   0.020
 UHQ  plan-2  O1   0.020

