# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 11:24:41 2022
#   Inital geometry file: a 108 line input string
#   Ligand name: 4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3
#
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
 UHN  UHN  4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde  ligand  44  22  .  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_UHN
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
 UHN  C10  C  CH2   0  -0.282  -13.2974  16.5902   2.0559
 UHN  C13  C  CH2   0  -0.281  -15.1608  16.0264   3.2784
 UHN  C15  C  CR16  0  -0.219  -19.2413  21.4024  -0.5912
 UHN  C17  C  CR6   0  -0.003  -19.2492  21.4347  -2.9997
 UHN  C20  C  CR16  0  -0.252  -17.9293  21.8816  -3.0069
 UHN  C21  C  CR16  0  -0.222  -17.2627  22.0904  -1.8142
 UHN  C04  C  CH2   0  -0.307  -15.2947  20.1279   0.4817
 UHN  C05  C  CH2   0  -0.449  -14.4445  19.1718   1.3001
 UHN  C06  C  CH1   0  -0.034  -15.2679  18.0162   1.8670
 UHN  C07  C  CH2   0  -0.449  -16.4659  18.5848   2.6274
 UHN  C08  C  CH2   0  -0.307  -17.2732  19.5535   1.7774
 UHN  C11  C  CH2   0  -0.463  -12.8096  15.5077   3.0205
 UHN  C12  C  CH2   0  -0.460  -14.0499  15.1579   3.8647
 UHN  C14  C  CR6   0  -0.184  -17.9262  21.8477  -0.6153
 UHN  C16  C  CR16  0  -0.265  -19.8990  21.1963  -1.7932
 UHN  N03  N  N     0  -0.565  -16.3955  20.6231   1.3066
 UHN  N09  N  NT    0  -0.434  -14.4557  17.1717   2.7214
 UHN  S02  S  S     0   1.377  -17.0569  22.0756   0.9199
 UHN  H1   H  HCH2  0   0.190  -13.5756  16.1418   1.0868
 UHN  H2   H  HCH2  0   0.234  -12.5304  17.3394   1.8567
 UHN  H3   H  HCH2  0   0.234  -15.8883  16.3268   4.0333
 UHN  H4   H  HCH2  0   0.189  -15.7099  15.4730   2.4969
 UHN  H5   H  HCR6  0   0.292  -19.7570  21.2281   0.3432
 UHN  H6   H  HCR6  0   0.280  -17.4240  22.0737  -3.9442
 UHN  H7   H  HCR6  0   0.291  -16.2428  22.4492  -1.8224
 UHN  H8   H  HCH2  0   0.276  -14.6806  20.9599   0.1447
 UHN  H9   H  HCH2  0   0.238  -15.6858  19.6168  -0.4077
 UHN  H10  H  HCH2  0   0.255  -13.6506  18.8026   0.6491
 UHN  H11  H  HCH2  0   0.233  -13.9687  19.7161   2.1206
 UHN  H12  H  HCH1  0   0.186  -15.6597  17.4310   1.0108
 UHN  H13  H  HCH2  0   0.233  -16.1149  19.0972   3.5274
 UHN  H14  H  HCH2  0   0.255  -17.1409  17.7889   2.9457
 UHN  H15  H  HCH2  0   0.276  -18.0808  19.9724   2.3731
 UHN  H16  H  HCH2  0   0.237  -17.7214  19.0261   0.9256
 UHN  H17  H  HCH2  0   0.233  -12.4148  14.6486   2.4792
 UHN  H18  H  HCH2  0   0.234  -12.0049  15.8863   3.6508
 UHN  H19  H  HCH2  0   0.233  -14.3070  14.1001   3.8218
 UHN  H20  H  HCH2  0   0.233  -13.8857  15.4066   4.9134
 UHN  H21  H  HCR6  0   0.284  -20.9271  20.8544  -1.7899
 UHN  H22  H  H     0   0.207  -21.0286  20.8794  -4.1330
 UHN  O1   O  O     0  -0.361  -19.5105  21.3794  -5.3587
 UHN  C18  C  C1    0   0.124  -19.9845  21.2144  -4.2617
 UHN  O01  O  OS    0  -0.643  -15.9570  22.9911   0.6703
 UHN  O22  O  OS    0  -0.643  -18.0411  22.3921   1.9398

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
 UHN  C18  C17  single    1.477  0.020  1.477
 UHN  C17  C20  aromatic  1.394  0.020  1.394
 UHN  C17  C16  aromatic  1.391  0.020  1.391
 UHN  C20  C21  aromatic  1.382  0.020  1.382
 UHN  C16  C15  aromatic  1.386  0.020  1.386
 UHN  C21  C14  aromatic  1.392  0.020  1.392
 UHN  C15  C14  aromatic  1.389  0.020  1.389
 UHN  C14  S02  single    1.779  0.020  1.779
 UHN  C04  C05  single    1.519  0.020  1.519
 UHN  C04  N03  single    1.462  0.020  1.462
 UHN  S02  O01  double    1.453  0.020  1.453
 UHN  S02  N03  single    1.642  0.020  1.642
 UHN  S02  O22  double    1.452  0.020  1.452
 UHN  C05  C06  single    1.528  0.020  1.528
 UHN  N03  C08  single    1.462  0.020  1.462
 UHN  C08  C07  single    1.521  0.020  1.521
 UHN  C10  N09  single    1.457  0.020  1.457
 UHN  C10  C11  single    1.530  0.020  1.530
 UHN  C06  N09  single    1.450  0.020  1.450
 UHN  C06  C07  single    1.529  0.020  1.529
 UHN  N09  C13  single    1.456  0.020  1.456
 UHN  C11  C12  single    1.541  0.020  1.541
 UHN  C13  C12  single    1.527  0.020  1.527
 UHN  C10  H1   single    0.970  0.020  1.090
 UHN  C10  H2   single    0.970  0.020  1.090
 UHN  C13  H3   single    0.970  0.020  1.090
 UHN  C13  H4   single    0.970  0.020  1.090
 UHN  C15  H5   single    0.930  0.020  1.080
 UHN  C20  H6   single    0.930  0.020  1.080
 UHN  C21  H7   single    0.930  0.020  1.080
 UHN  C04  H8   single    0.970  0.020  1.090
 UHN  C04  H9   single    0.970  0.020  1.090
 UHN  C05  H10  single    0.970  0.020  1.090
 UHN  C05  H11  single    0.970  0.020  1.090
 UHN  C06  H12  single    0.970  0.020  1.090
 UHN  C07  H13  single    0.970  0.020  1.090
 UHN  C07  H14  single    0.970  0.020  1.090
 UHN  C08  H15  single    0.970  0.020  1.090
 UHN  C08  H16  single    0.970  0.020  1.090
 UHN  C11  H17  single    0.970  0.020  1.090
 UHN  C11  H18  single    0.970  0.020  1.090
 UHN  C12  H19  single    0.970  0.020  1.090
 UHN  C12  H20  single    0.970  0.020  1.090
 UHN  C16  H21  single    0.930  0.020  1.080
 UHN  C18  H22  single    0.930  0.020  1.080
 UHN  C18  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
 UHN  H2   C10  H1   107.22  3.000
 UHN  H2   C10  N09  111.62  3.000
 UHN  H1   C10  N09  111.28  3.000
 UHN  H2   C10  C11  112.15  3.000
 UHN  H1   C10  C11  110.27  3.000
 UHN  N09  C10  C11  104.36  3.000
 UHN  H4   C13  H3   107.24  3.000
 UHN  H4   C13  N09  111.37  3.000
 UHN  H3   C13  N09  111.79  3.000
 UHN  H4   C13  C12  110.40  3.000
 UHN  H3   C13  C12  112.10  3.000
 UHN  N09  C13  C12  104.00  3.000
 UHN  H5   C15  C16  119.94  3.000
 UHN  H5   C15  C14  121.22  3.000
 UHN  C16  C15  C14  118.83  3.000
 UHN  C18  C17  C16  118.88  3.000
 UHN  C16  C17  C20  120.13  3.000
 UHN  C18  C17  C20  120.99  3.000
 UHN  H6   C20  C21  119.70  3.000
 UHN  H6   C20  C17  120.25  3.000
 UHN  C21  C20  C17  120.05  3.000
 UHN  H7   C21  C14  120.94  3.000
 UHN  H7   C21  C20  119.90  3.000
 UHN  C14  C21  C20  119.15  3.000
 UHN  H9   C04  H8   107.83  3.000
 UHN  H9   C04  N03  110.28  3.000
 UHN  H8   C04  N03  109.93  3.000
 UHN  H9   C04  C05  110.06  3.000
 UHN  H8   C04  C05  109.42  3.000
 UHN  N03  C04  C05  109.31  3.000
 UHN  H11  C05  H10  107.43  3.000
 UHN  H11  C05  C06  109.42  3.000
 UHN  H10  C05  C06  110.95  3.000
 UHN  H11  C05  C04  109.54  3.000
 UHN  H10  C05  C04  107.39  3.000
 UHN  C06  C05  C04  111.98  3.000
 UHN  H12  C06  N09  110.22  3.000
 UHN  H12  C06  C07  107.67  3.000
 UHN  N09  C06  C07  111.25  3.000
 UHN  H12  C06  C05  107.65  3.000
 UHN  C07  C06  C05  109.00  3.000
 UHN  N09  C06  C05  110.93  3.000
 UHN  H14  C07  H13  107.47  3.000
 UHN  H14  C07  C08  107.42  3.000
 UHN  H13  C07  C08  109.38  3.000
 UHN  H14  C07  C06  111.02  3.000
 UHN  H13  C07  C06  109.40  3.000
 UHN  C08  C07  C06  112.02  3.000
 UHN  H16  C08  H15  107.87  3.000
 UHN  H16  C08  N03  110.29  3.000
 UHN  H15  C08  N03  109.91  3.000
 UHN  H16  C08  C07  110.15  3.000
 UHN  H15  C08  C07  109.48  3.000
 UHN  N03  C08  C07  109.12  3.000
 UHN  H18  C11  H17  107.08  3.000
 UHN  H18  C11  C12  110.87  3.000
 UHN  H17  C11  C12  112.64  3.000
 UHN  H18  C11  C10  110.75  3.000
 UHN  H17  C11  C10  111.12  3.000
 UHN  C12  C11  C10  104.44  3.000
 UHN  H20  C12  H19  107.15  3.000
 UHN  H20  C12  C11  110.74  3.000
 UHN  H19  C12  C11  112.88  3.000
 UHN  H20  C12  C13  110.43  3.000
 UHN  H19  C12  C13  111.43  3.000
 UHN  C11  C12  C13  104.25  3.000
 UHN  S02  C14  C21  119.22  3.000
 UHN  S02  C14  C15  119.27  3.000
 UHN  C21  C14  C15  121.49  3.000
 UHN  H21  C16  C17  120.00  3.000
 UHN  H21  C16  C15  119.65  3.000
 UHN  C17  C16  C15  120.34  3.000
 UHN  S02  N03  C08  118.77  3.000
 UHN  C08  N03  C04  112.71  3.000
 UHN  S02  N03  C04  118.03  3.000
 UHN  C06  N09  C13  114.35  3.000
 UHN  C13  N09  C10  104.23  3.000
 UHN  C06  N09  C10  114.11  3.000
 UHN  O22  S02  O01  119.76  3.000
 UHN  O22  S02  N03  107.48  3.000
 UHN  O01  S02  N03  107.04  3.000
 UHN  O22  S02  C14  107.63  3.000
 UHN  N03  S02  C14  106.66  3.000
 UHN  O01  S02  C14  107.61  3.000
 UHN  O1   C18  H22  121.27  3.000
 UHN  O1   C18  C17  124.12  3.000
 UHN  H22  C18  C17  114.61  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
 UHN  CONST_01  C20  C17  C16  C15    0.00   0.0  0
 UHN  CONST_02  C20  C21  C14  C15    0.00   0.0  0
 UHN  CONST_03  C14  C21  C20  C17    0.00   0.0  0
 UHN  CONST_04  C14  C15  C16  C17    0.00   0.0  0
 UHN  CONST_05  C16  C17  C20  C21    0.00   0.0  0
 UHN  CONST_06  C16  C15  C14  C21    0.00   0.0  0
 UHN  CONST_07  C18  C17  C16  C15  180.00   0.0  0
 UHN  CONST_08  S02  C14  C21  C20  180.00   0.0  0
 UHN  CONST_09  C18  C17  C20  C21  180.00   0.0  0
 UHN  CONST_10  S02  C14  C15  C16  180.00   0.0  0
 UHN  CONST_11  H7   C21  C14  C15  180.00   0.0  0
 UHN  CONST_12  H5   C15  C16  C17  180.00   0.0  0
 UHN  CONST_13  H21  C16  C17  C20  180.00   0.0  0
 UHN  CONST_14  H6   C20  C21  C14  180.00   0.0  0
 UHN  Var_01    C12  C13  N09  C10   42.86  30.0  1
 UHN  Var_02    C13  C12  C11  C10    2.22  30.0  1
 UHN  Var_03    C11  C10  N09  C13  -41.39  30.0  1
 UHN  Var_04    C07  C08  N03  C04   60.70  30.0  1
 UHN  Var_05    C08  N03  C04  C05  -60.72  30.0  1
 UHN  Var_06    N03  C04  C05  C06   56.53  30.0  1
 UHN  Var_07    N03  C08  C07  C06  -56.65  30.0  1
 UHN  Var_08    N09  C13  C12  C11  -27.02  30.0  1
 UHN  Var_09    N09  C10  C11  C12   23.31  30.0  1
 UHN  Var_10    N03  S02  C14  C15   86.81  30.0  2
 UHN  Var_11    C14  S02  N03  C04   69.43  30.0  1
 UHN  Var_12    O1   C18  C17  C20    1.10  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
 UHN  chir_01  C06  C05  N09  C07  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
 UHN  plan-1  C15  0.020
 UHN  plan-1  C17  0.020
 UHN  plan-1  C20  0.020
 UHN  plan-1  C21  0.020
 UHN  plan-1  C14  0.020
 UHN  plan-1  C16  0.020
 UHN  plan-1  S02  0.020
 UHN  plan-1  H5   0.020
 UHN  plan-1  H6   0.020
 UHN  plan-1  H7   0.020
 UHN  plan-1  H21  0.020
 UHN  plan-1  C18  0.020
 UHN  plan-2  C17  0.020
 UHN  plan-2  H22  0.020
 UHN  plan-2  O1   0.020
 UHN  plan-2  C18  0.020

