# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 20:26:23 2022
#   Inital geometry file: a 100 line input string
#   Ligand name: 4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(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
 UVH  UVH  4-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzaldehyde  ligand  40  20  .  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_UVH
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
 UVH  C01  C  CH3   0  -0.667  12.7019  16.9574  -2.0512
 UVH  C02  C  CH1   0  -0.056  14.2110  16.8353  -2.2427
 UVH  C04  C  CH2   0  -0.252  16.2925  18.1107  -2.1821
 UVH  C05  C  CH2   0  -0.353  17.0597  19.1443  -1.3521
 UVH  C09  C  CR6   0  -0.189  17.7257  21.6983   0.6945
 UVH  C10  C  CR16  0  -0.223  17.1709  22.0174   1.9303
 UVH  C11  C  CR16  0  -0.252  17.9595  21.9429   3.0635
 UVH  C12  C  CR6   0  -0.004  19.2923  21.5504   2.9612
 UVH  C13  C  CR16  0  -0.265  19.8337  21.2361   1.7188
 UVH  C14  C  CR16  0  -0.219  19.0547  21.3116   0.5756
 UVH  C15  C  C1    0   0.124  20.1551  21.4682   4.1572
 UVH  C17  C  CH2   0  -0.265  15.0749  19.7374  -0.0518
 UVH  C18  C  CH2   0  -0.337  14.8020  18.2643  -0.3464
 UVH  C19  C  CH3   0  -0.682  14.4920  16.5844  -3.7213
 UVH  N03  N  NT    0  -0.421  14.8955  18.0395  -1.7742
 UVH  N06  N  N     0  -0.572  16.1385  20.1994  -0.9497
 UVH  O08  O  OS    0  -0.645  15.5431  22.5614  -0.4639
 UVH  O16  O  OS    0  -0.641  17.5455  22.0355  -1.8931
 UVH  S07  S  S     0   1.382  16.6956  21.7271  -0.7569
 UVH  H1   H  HCH3  0   0.232  12.4016  17.0643  -1.0094
 UVH  H2   H  HCH3  0   0.220  12.3190  17.8173  -2.6039
 UVH  H3   H  HCH3  0   0.229  12.2065  16.0637  -2.4315
 UVH  H4   H  HCH1  0   0.191  14.5661  15.9530  -1.6804
 UVH  H5   H  HCH2  0   0.209  16.8147  17.1478  -2.0677
 UVH  H6   H  HCH2  0   0.241  16.3493  18.3846  -3.2364
 UVH  H7   H  HCH2  0   0.251  17.5172  18.6823  -0.4711
 UVH  H8   H  HCH2  0   0.286  17.8673  19.5549  -1.9539
 UVH  H9   H  HCR6  0   0.291  16.1395  22.3313   2.0111
 UVH  H10  H  HCR6  0   0.280  17.5374  22.1943   4.0275
 UVH  H11  H  HCR6  0   0.284  20.8722  20.9367   1.6415
 UVH  H12  H  HCR6  0   0.293  19.4895  21.0792  -0.3871
 UVH  H13  H  H     0   0.207  21.1879  21.1337   3.9572
 UVH  H16  H  HCH2  0   0.240  15.3461  19.8511   1.0043
 UVH  H17  H  HCH2  0   0.261  14.1765  20.3215  -0.2412
 UVH  H18  H  HCH2  0   0.267  13.8008  18.0456   0.0187
 UVH  H19  H  HCH2  0   0.220  15.4853  17.6175   0.2254
 UVH  H20  H  HCH3  0   0.237  13.8978  15.7385  -4.0668
 UVH  H21  H  HCH3  0   0.222  14.2150  17.4544  -4.3203
 UVH  H22  H  HCH3  0   0.238  15.5356  16.3472  -3.9237
 UVH  O1   O  O     0  -0.361  19.7902  21.7395   5.2744

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
 UVH  C19  C02  single    1.526  0.020  1.526
 UVH  C04  N03  single    1.457  0.020  1.457
 UVH  C04  C05  single    1.532  0.020  1.532
 UVH  C02  N03  single    1.462  0.020  1.462
 UVH  C02  C01  single    1.526  0.020  1.526
 UVH  O16  S07  double    1.452  0.020  1.452
 UVH  N03  C18  single    1.448  0.020  1.448
 UVH  C05  N06  single    1.457  0.020  1.457
 UVH  N06  S07  single    1.638  0.020  1.638
 UVH  N06  C17  single    1.467  0.020  1.467
 UVH  O08  S07  double    1.453  0.020  1.453
 UVH  S07  C09  single    1.780  0.020  1.780
 UVH  C18  C17  single    1.527  0.020  1.527
 UVH  C09  C14  aromatic  1.389  0.020  1.389
 UVH  C09  C10  aromatic  1.392  0.020  1.392
 UVH  C14  C13  aromatic  1.385  0.020  1.385
 UVH  C10  C11  aromatic  1.383  0.020  1.383
 UVH  C13  C12  aromatic  1.391  0.020  1.391
 UVH  C12  C11  aromatic  1.393  0.020  1.393
 UVH  C12  C15  single    1.477  0.020  1.477
 UVH  C01  H1   single    0.970  0.020  1.090
 UVH  C01  H2   single    0.970  0.020  1.090
 UVH  C01  H3   single    0.970  0.020  1.090
 UVH  C02  H4   single    0.970  0.020  1.090
 UVH  C04  H5   single    0.970  0.020  1.090
 UVH  C04  H6   single    0.970  0.020  1.090
 UVH  C05  H7   single    0.970  0.020  1.090
 UVH  C05  H8   single    0.970  0.020  1.090
 UVH  C10  H9   single    0.930  0.020  1.080
 UVH  C11  H10  single    0.930  0.020  1.080
 UVH  C13  H11  single    0.930  0.020  1.080
 UVH  C14  H12  single    0.930  0.020  1.080
 UVH  C15  H13  single    0.930  0.020  1.080
 UVH  C17  H16  single    0.970  0.020  1.090
 UVH  C17  H17  single    0.970  0.020  1.090
 UVH  C18  H18  single    0.970  0.020  1.090
 UVH  C18  H19  single    0.970  0.020  1.090
 UVH  C19  H20  single    0.970  0.020  1.090
 UVH  C19  H21  single    0.970  0.020  1.090
 UVH  C19  H22  single    0.970  0.020  1.090
 UVH  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
 UVH  H3   C01  H2   108.04  3.000
 UVH  H3   C01  H1   106.78  3.000
 UVH  H2   C01  H1   108.07  3.000
 UVH  H3   C01  C02  109.88  3.000
 UVH  H2   C01  C02  110.26  3.000
 UVH  H1   C01  C02  113.60  3.000
 UVH  H4   C02  N03  110.13  3.000
 UVH  H4   C02  C19  107.62  3.000
 UVH  N03  C02  C19  111.08  3.000
 UVH  H4   C02  C01  108.53  3.000
 UVH  N03  C02  C01  110.91  3.000
 UVH  C19  C02  C01  108.47  3.000
 UVH  H6   C04  H5   107.17  3.000
 UVH  H6   C04  N03  109.44  3.000
 UVH  H5   C04  N03  112.51  3.000
 UVH  H6   C04  C05  109.17  3.000
 UVH  H5   C04  C05  107.23  3.000
 UVH  N03  C04  C05  111.20  3.000
 UVH  H8   C05  H7   107.11  3.000
 UVH  H8   C05  N06  110.41  3.000
 UVH  H7   C05  N06  110.33  3.000
 UVH  H8   C05  C04  109.08  3.000
 UVH  H7   C05  C04  111.14  3.000
 UVH  N06  C05  C04  108.76  3.000
 UVH  S07  C09  C14  119.23  3.000
 UVH  C14  C09  C10  121.41  3.000
 UVH  S07  C09  C10  119.31  3.000
 UVH  H9   C10  C11  119.90  3.000
 UVH  H9   C10  C09  120.88  3.000
 UVH  C11  C10  C09  119.21  3.000
 UVH  H10  C11  C12  120.27  3.000
 UVH  H10  C11  C10  119.69  3.000
 UVH  C12  C11  C10  120.04  3.000
 UVH  C15  C12  C13  118.89  3.000
 UVH  C15  C12  C11  121.00  3.000
 UVH  C13  C12  C11  120.10  3.000
 UVH  H11  C13  C14  119.68  3.000
 UVH  H11  C13  C12  119.94  3.000
 UVH  C14  C13  C12  120.38  3.000
 UVH  H12  C14  C13  119.78  3.000
 UVH  H12  C14  C09  121.36  3.000
 UVH  C13  C14  C09  118.85  3.000
 UVH  O1   C15  H13  121.27  3.000
 UVH  O1   C15  C12  124.10  3.000
 UVH  H13  C15  C12  114.63  3.000
 UVH  H17  C17  H16  108.43  3.000
 UVH  H17  C17  N06  108.85  3.000
 UVH  H16  C17  N06  112.20  3.000
 UVH  H17  C17  C18  109.67  3.000
 UVH  H16  C17  C18  109.28  3.000
 UVH  N06  C17  C18  108.39  3.000
 UVH  H19  C18  H18  106.20  3.000
 UVH  H19  C18  N03  112.38  3.000
 UVH  H18  C18  N03  111.04  3.000
 UVH  H19  C18  C17  110.83  3.000
 UVH  H18  C18  C17  107.08  3.000
 UVH  N03  C18  C17  109.17  3.000
 UVH  H22  C19  H21  108.34  3.000
 UVH  H22  C19  H20  107.12  3.000
 UVH  H21  C19  H20  107.83  3.000
 UVH  H22  C19  C02  113.10  3.000
 UVH  H21  C19  C02  110.72  3.000
 UVH  H20  C19  C02  109.53  3.000
 UVH  C18  N03  C04  109.28  3.000
 UVH  C18  N03  C02  114.42  3.000
 UVH  C04  N03  C02  113.54  3.000
 UVH  S07  N06  C17  117.94  3.000
 UVH  C17  N06  C05  113.54  3.000
 UVH  S07  N06  C05  119.53  3.000
 UVH  O16  S07  O08  120.01  3.000
 UVH  O08  S07  N06  106.84  3.000
 UVH  O16  S07  N06  107.77  3.000
 UVH  O08  S07  C09  107.70  3.000
 UVH  N06  S07  C09  106.13  3.000
 UVH  O16  S07  C09  107.62  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
 UVH  CONST_01  C12  C13  C14  C09     0.00   0.0  0
 UVH  CONST_02  C12  C11  C10  C09     0.00   0.0  0
 UVH  CONST_03  C13  C14  C09  C10     0.00   0.0  0
 UVH  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 UVH  CONST_05  C14  C09  C10  C11     0.00   0.0  0
 UVH  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 UVH  CONST_07  C15  C12  C11  C10   180.00   0.0  0
 UVH  CONST_08  S07  C09  C10  C11   180.00   0.0  0
 UVH  CONST_09  S07  C09  C14  C13   180.00   0.0  0
 UVH  CONST_10  C15  C12  C13  C14   180.00   0.0  0
 UVH  CONST_11  H11  C13  C14  C09   180.00   0.0  0
 UVH  CONST_12  H10  C11  C10  C09   180.00   0.0  0
 UVH  CONST_13  H12  C14  C09  C10   180.00   0.0  0
 UVH  CONST_14  H9   C10  C11  C12   180.00   0.0  0
 UVH  Var_01    C17  C18  N03  C04    72.17  30.0  1
 UVH  Var_02    C17  N06  C05  C04    64.59  30.0  1
 UVH  Var_03    C18  N03  C04  C05   -34.42  30.0  1
 UVH  Var_04    C18  C17  N06  C05   -28.47  30.0  1
 UVH  Var_05    N06  C05  C04  N03   -30.04  30.0  1
 UVH  Var_06    N06  C17  C18  N03   -38.14  30.0  1
 UVH  Var_07    C09  S07  N06  C05   -69.75  30.0  3
 UVH  Var_08    N06  S07  C09  C10   -93.21  30.0  2
 UVH  Var_09    C04  N03  C02  C01  -167.71  30.0  3
 UVH  Var_10    O1   C15  C12  C11    -0.85  30.0  2
 UVH  Var_11    H20  C19  C02  N03  -174.72  30.0  3
 UVH  Var_12    H1   C01  C02  N03   -62.06  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
 UVH  plan-1  C09  0.020
 UVH  plan-1  C10  0.020
 UVH  plan-1  C11  0.020
 UVH  plan-1  C12  0.020
 UVH  plan-1  C13  0.020
 UVH  plan-1  C14  0.020
 UVH  plan-1  C15  0.020
 UVH  plan-1  S07  0.020
 UVH  plan-1  H9   0.020
 UVH  plan-1  H10  0.020
 UVH  plan-1  H11  0.020
 UVH  plan-1  H12  0.020
 UVH  plan-2  C12  0.020
 UVH  plan-2  C15  0.020
 UVH  plan-2  H13  0.020
 UVH  plan-2  O1   0.020

