# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:20:35 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN1CCN(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
 UWH  UWH  4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylbenzaldehyde  ligand  41  21  .  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_UWH
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
 UWH  C01  C  C1    0   0.124  21.3356  -21.0626   4.2987
 UWH  C02  C  CR6   0  -0.003  22.3722  -21.0571   3.2467
 UWH  C03  C  CR16  0  -0.265  22.5954  -19.8874   2.5273
 UWH  C04  C  CR16  0  -0.217  23.5610  -19.8489   1.5349
 UWH  C05  C  CR6   0  -0.190  24.2925  -20.9990   1.2674
 UWH  C09  C  CH2   0  -0.357  23.6877  -20.2878  -1.9039
 UWH  C10  C  CH2   0  -0.240  23.5495  -20.4144  -3.4178
 UWH  C12  C  CH2   0  -0.333  23.0991  -22.0838  -5.1449
 UWH  C13  C  CH2   0  -0.172  21.5707  -22.0662  -5.2656
 UWH  C15  C  CH3   0  -0.400  21.2181  -21.3720  -7.4968
 UWH  C16  C  CH2   0  -0.341  23.2048  -22.7223  -2.7834
 UWH  C17  C  CH2   0  -0.256  24.2321  -22.6872  -1.6592
 UWH  C19  C  CR16  0  -0.223  24.0854  -22.1740   1.9833
 UWH  C20  C  CR16  0  -0.252  23.1220  -22.1990   2.9745
 UWH  N08  N  N     0  -0.576  24.6325  -21.2911  -1.4235
 UWH  N11  N  NT    0  -0.425  23.6135  -21.8080  -3.8234
 UWH  O07  O  OS    0  -0.644  26.3748  -22.1125   0.1440
 UWH  O14  O  O2    0  -0.482  21.1246  -22.4119  -6.5558
 UWH  O18  O  OS    0  -0.640  26.0157  -19.6378  -0.1494
 UWH  S06  S  S     0   1.382  25.4815  -20.9844  -0.0556
 UWH  H1   H  H     0   0.207  20.8048  -20.1032   4.4266
 UWH  H4   H  HCR6  0   0.283  22.0168  -18.9980   2.7467
 UWH  H5   H  HCR6  0   0.293  23.7382  -18.9305   0.9919
 UWH  H6   H  HCH2  0   0.289  24.0487  -19.2895  -1.6655
 UWH  H7   H  HCH2  0   0.252  22.7156  -20.4061  -1.4143
 UWH  H8   H  HCH2  0   0.234  24.3547  -19.8633  -3.9122
 UWH  H9   H  HCH2  0   0.216  22.6087  -19.9198  -3.6948
 UWH  H10  H  HCH2  0   0.236  23.4594  -23.0684  -5.4596
 UWH  H11  H  HCH2  0   0.237  23.5418  -21.3565  -5.8318
 UWH  H12  H  HCH2  0   0.199  21.1687  -21.0882  -4.9664
 UWH  H13  H  HCH2  0   0.227  21.1438  -22.8087  -4.5863
 UWH  H14  H  HCH3  0   0.232  20.7658  -21.7223  -8.4244
 UWH  H15  H  HCH3  0   0.202  20.6781  -20.4754  -7.1689
 UWH  H16  H  HCH3  0   0.205  22.2505  -21.0790  -7.7156
 UWH  H17  H  HCH2  0   0.222  22.1980  -22.5261  -2.3872
 UWH  H18  H  HCH2  0   0.266  23.1850  -23.7375  -3.1840
 UWH  H19  H  HCH2  0   0.242  23.7981  -23.1493  -0.7660
 UWH  H20  H  HCH2  0   0.259  25.1125  -23.2587  -1.9487
 UWH  H21  H  HCR6  0   0.291  24.6737  -23.0578   1.7806
 UWH  H22  H  HCR6  0   0.279  22.9583  -23.1069   3.5397
 UWH  O1   O  O     0  -0.361  21.0678  -22.0228   4.9780

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
 UWH  C15  O14  single    1.406  0.020  1.406
 UWH  O14  C13  single    1.408  0.020  1.408
 UWH  C13  C12  single    1.533  0.020  1.533
 UWH  C12  N11  single    1.445  0.020  1.445
 UWH  N11  C10  single    1.453  0.020  1.453
 UWH  N11  C16  single    1.444  0.020  1.444
 UWH  C10  C09  single    1.525  0.020  1.525
 UWH  C16  C17  single    1.523  0.020  1.523
 UWH  C09  N08  single    1.459  0.020  1.459
 UWH  N08  C17  single    1.471  0.020  1.471
 UWH  N08  S06  single    1.639  0.020  1.639
 UWH  O18  S06  double    1.452  0.020  1.452
 UWH  S06  O07  double    1.453  0.020  1.453
 UWH  S06  C05  single    1.779  0.020  1.779
 UWH  C05  C04  aromatic  1.389  0.020  1.389
 UWH  C05  C19  aromatic  1.391  0.020  1.391
 UWH  C04  C03  aromatic  1.385  0.020  1.385
 UWH  C19  C20  aromatic  1.382  0.020  1.382
 UWH  C03  C02  aromatic  1.391  0.020  1.391
 UWH  C20  C02  aromatic  1.393  0.020  1.393
 UWH  C02  C01  single    1.477  0.020  1.477
 UWH  C01  H1   single    0.930  0.020  1.080
 UWH  C03  H4   single    0.930  0.020  1.080
 UWH  C04  H5   single    0.930  0.020  1.080
 UWH  C09  H6   single    0.970  0.020  1.090
 UWH  C09  H7   single    0.970  0.020  1.090
 UWH  C10  H8   single    0.970  0.020  1.090
 UWH  C10  H9   single    0.970  0.020  1.090
 UWH  C12  H10  single    0.970  0.020  1.090
 UWH  C12  H11  single    0.970  0.020  1.090
 UWH  C13  H12  single    0.970  0.020  1.090
 UWH  C13  H13  single    0.970  0.020  1.090
 UWH  C15  H14  single    0.970  0.020  1.090
 UWH  C15  H15  single    0.970  0.020  1.090
 UWH  C15  H16  single    0.970  0.020  1.090
 UWH  C16  H17  single    0.970  0.020  1.090
 UWH  C16  H18  single    0.970  0.020  1.090
 UWH  C17  H19  single    0.970  0.020  1.090
 UWH  C17  H20  single    0.970  0.020  1.090
 UWH  C19  H21  single    0.930  0.020  1.080
 UWH  C20  H22  single    0.930  0.020  1.080
 UWH  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
 UWH  O1   C01  H1   121.31  3.000
 UWH  O1   C01  C02  124.05  3.000
 UWH  H1   C01  C02  114.63  3.000
 UWH  C20  C02  C03  120.13  3.000
 UWH  C20  C02  C01  120.92  3.000
 UWH  C03  C02  C01  118.95  3.000
 UWH  H4   C03  C04  119.64  3.000
 UWH  H4   C03  C02  119.99  3.000
 UWH  C04  C03  C02  120.37  3.000
 UWH  H5   C04  C05  121.34  3.000
 UWH  H5   C04  C03  119.84  3.000
 UWH  C05  C04  C03  118.82  3.000
 UWH  S06  C05  C19  119.28  3.000
 UWH  C19  C05  C04  121.45  3.000
 UWH  S06  C05  C04  119.24  3.000
 UWH  H7   C09  H6   107.20  3.000
 UWH  H7   C09  N08  110.69  3.000
 UWH  H6   C09  N08  110.11  3.000
 UWH  H7   C09  C10  110.75  3.000
 UWH  H6   C09  C10  108.88  3.000
 UWH  N08  C09  C10  109.16  3.000
 UWH  H9   C10  H8   106.84  3.000
 UWH  H9   C10  N11  113.53  3.000
 UWH  H8   C10  N11  108.94  3.000
 UWH  H9   C10  C09  106.89  3.000
 UWH  H8   C10  C09  109.88  3.000
 UWH  N11  C10  C09  110.65  3.000
 UWH  H11  C12  H10  106.51  3.000
 UWH  H11  C12  N11  107.66  3.000
 UWH  H10  C12  N11  108.52  3.000
 UWH  H11  C12  C13  110.26  3.000
 UWH  H10  C12  C13  108.40  3.000
 UWH  N11  C12  C13  115.13  3.000
 UWH  H13  C13  H12  107.00  3.000
 UWH  H13  C13  O14  106.19  3.000
 UWH  H12  C13  O14  110.61  3.000
 UWH  H13  C13  C12  109.43  3.000
 UWH  H12  C13  C12  110.70  3.000
 UWH  O14  C13  C12  112.65  3.000
 UWH  H16  C15  H15  107.77  3.000
 UWH  H16  C15  H14  107.89  3.000
 UWH  H15  C15  H14  108.23  3.000
 UWH  H16  C15  O14  113.23  3.000
 UWH  H15  C15  O14  111.83  3.000
 UWH  H14  C15  O14  107.72  3.000
 UWH  H18  C16  H17  106.35  3.000
 UWH  H18  C16  N11  109.26  3.000
 UWH  H17  C16  N11  113.94  3.000
 UWH  H18  C16  C17  107.73  3.000
 UWH  H17  C16  C17  110.33  3.000
 UWH  N11  C16  C17  109.03  3.000
 UWH  H20  C17  H19  108.41  3.000
 UWH  H20  C17  N08  108.70  3.000
 UWH  H19  C17  N08  112.18  3.000
 UWH  H20  C17  C16  109.69  3.000
 UWH  H19  C17  C16  108.96  3.000
 UWH  N08  C17  C16  108.88  3.000
 UWH  H21  C19  C20  119.94  3.000
 UWH  H21  C19  C05  120.86  3.000
 UWH  C20  C19  C05  119.20  3.000
 UWH  H22  C20  C19  119.68  3.000
 UWH  H22  C20  C02  120.30  3.000
 UWH  C19  C20  C02  120.02  3.000
 UWH  S06  N08  C17  116.89  3.000
 UWH  S06  N08  C09  118.78  3.000
 UWH  C17  N08  C09  115.05  3.000
 UWH  C16  N11  C12  115.93  3.000
 UWH  C16  N11  C10  113.20  3.000
 UWH  C12  N11  C10  115.02  3.000
 UWH  C15  O14  C13  114.24  3.000
 UWH  O18  S06  O07  120.20  3.000
 UWH  O07  S06  N08  106.73  3.000
 UWH  O18  S06  N08  108.08  3.000
 UWH  O07  S06  C05  107.60  3.000
 UWH  O18  S06  C05  107.55  3.000
 UWH  N08  S06  C05  105.84  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
 UWH  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 UWH  CONST_02  C05  C19  C20  C02     0.00   0.0  0
 UWH  CONST_03  C19  C05  C04  C03     0.00   0.0  0
 UWH  CONST_04  C19  C20  C02  C03     0.00   0.0  0
 UWH  CONST_05  C20  C19  C05  C04     0.00   0.0  0
 UWH  CONST_06  C20  C02  C03  C04     0.00   0.0  0
 UWH  CONST_07  C04  C03  C02  C01   180.00   0.0  0
 UWH  CONST_08  C19  C20  C02  C01   180.00   0.0  0
 UWH  CONST_09  S06  C05  C04  C03   180.00   0.0  0
 UWH  CONST_10  S06  C05  C19  C20   180.00   0.0  0
 UWH  CONST_11  H5   C04  C03  C02   180.00   0.0  0
 UWH  CONST_12  H21  C19  C20  C02   180.00   0.0  0
 UWH  CONST_13  H22  C20  C02  C03   180.00   0.0  0
 UWH  CONST_14  H4   C03  C04  C05   180.00   0.0  0
 UWH  Var_01    C16  N11  C10  C09    25.62  30.0  1
 UWH  Var_02    C16  C17  N08  C09    20.93  30.0  1
 UWH  Var_03    C17  C16  N11  C10   -67.90  30.0  1
 UWH  Var_04    C17  N08  C09  C10   -62.03  30.0  1
 UWH  Var_05    N11  C10  C09  N08    36.36  30.0  1
 UWH  Var_06    N11  C16  C17  N08    41.68  30.0  1
 UWH  Var_07    N08  S06  C05  C04   -83.81  30.0  1
 UWH  Var_08    C09  N08  S06  C05    68.16  30.0  1
 UWH  Var_09    O1   C01  C02  C03  -179.88  30.0  2
 UWH  Var_10    C13  C12  N11  C10   -74.98  30.0  2
 UWH  Var_11    O14  C13  C12  N11  -176.78  30.0  1
 UWH  Var_12    H14  C15  O14  C13  -174.97  30.0  3

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
 UWH  plan-1  C01  0.020
 UWH  plan-1  C02  0.020
 UWH  plan-1  C03  0.020
 UWH  plan-1  C04  0.020
 UWH  plan-1  C05  0.020
 UWH  plan-1  C19  0.020
 UWH  plan-1  C20  0.020
 UWH  plan-1  S06  0.020
 UWH  plan-1  H4   0.020
 UWH  plan-1  H5   0.020
 UWH  plan-1  H21  0.020
 UWH  plan-1  H22  0.020
 UWH  plan-2  C01  0.020
 UWH  plan-2  C02  0.020
 UWH  plan-2  H1   0.020
 UWH  plan-2  O1   0.020

