# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 12:42:28 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: 1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN1CCN(CC1)[S](=O)(=O)c2ccc(C)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
 UGN  UGN  1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine  ligand  44  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_UGN
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
 UGN  C01  C  CH3   0  -0.649  11.9393  15.5522   0.8877
 UGN  C02  C  CH1   0  -0.265  13.2131  16.3921   0.8728
 UGN  C03  C  CH2   0  -0.237  12.9388  17.7071   0.1437
 UGN  C05  C  CH2   0  -0.278  13.6792  19.9758  -0.1991
 UGN  C06  C  CH2   0  -0.314  14.8512  20.9194  -0.0079
 UGN  C10  C  CR6   0  -0.220  17.9676  21.6489   0.5969
 UGN  C11  C  CR16  0  -0.214  17.4983  22.5678   1.5273
 UGN  C12  C  CR16  0  -0.289  18.0259  22.5642   2.8082
 UGN  C13  C  CR6   0   0.111  19.0170  21.6574   3.1788
 UGN  C14  C  CR16  0  -0.286  19.4771  20.7514   2.2242
 UGN  C15  C  CR16  0  -0.215  18.9623  20.7401   0.9388
 UGN  C16  C  CH3   0  -0.720  19.5937  21.6716   4.5615
 UGN  C18  C  CH2   0  -0.312  16.3435  19.0946  -0.6016
 UGN  C19  C  CH2   0  -0.288  15.1286  18.1992  -0.7640
 UGN  C20  C  CH3   0  -0.643  13.7253  16.6296   2.2885
 UGN  N04  N  NT    0  -0.425  14.0652  18.6202   0.1218
 UGN  N07  N  N     0  -0.566  15.9653  20.4867  -0.8549
 UGN  O09  O  OS    0  -0.649  18.1770  20.9915  -1.9323
 UGN  O17  O  OS    0  -0.650  16.6303  22.8619  -1.3011
 UGN  S08  S  S     0   1.372  17.2190  21.5669  -1.0029
 UGN  H1   H  HCH3  0   0.228  12.1116  14.5857   1.3632
 UGN  H2   H  HCH3  0   0.213  11.1461  16.0577   1.4438
 UGN  H3   H  HCH3  0   0.224  11.5687  15.3627  -0.1214
 UGN  H4   H  HCH1  0   0.221  13.9726  15.8260   0.3224
 UGN  H5   H  HCH2  0   0.221  12.1175  18.2135   0.6618
 UGN  H6   H  HCH2  0   0.199  12.5732  17.4899  -0.8750
 UGN  H7   H  HCH2  0   0.250  12.8792  20.2936   0.4727
 UGN  H8   H  HCH2  0   0.202  13.2993  20.0720  -1.2302
 UGN  H9   H  HCH2  0   0.236  15.1410  20.9216   1.0505
 UGN  H10  H  HCH2  0   0.271  14.5465  21.9267  -0.2843
 UGN  H11  H  HCR6  0   0.282  16.7318  23.2852   1.2661
 UGN  H12  H  HCR6  0   0.262  17.6553  23.2792   3.5324
 UGN  H13  H  HCR6  0   0.262  20.2493  20.0393   2.4884
 UGN  H14  H  HCR6  0   0.282  19.3407  20.0281   0.2174
 UGN  H15  H  HCH3  0   0.257  20.4923  22.2909   4.5957
 UGN  H16  H  HCH3  0   0.250  18.8888  22.0793   5.2844
 UGN  H17  H  HCH3  0   0.250  19.8779  20.6713   4.8852
 UGN  H18  H  HCH2  0   0.271  17.1111  18.7886  -1.3095
 UGN  H19  H  HCH2  0   0.237  16.7395  18.9713   0.4146
 UGN  H20  H  HCH2  0   0.206  14.8070  18.1980  -1.8193
 UGN  H21  H  HCH2  0   0.254  15.4414  17.1827  -0.5202
 UGN  H22  H  HCH3  0   0.220  13.8991  15.6838   2.8040
 UGN  H23  H  HCH3  0   0.226  14.6593  17.1904   2.2915
 UGN  H24  H  HCH3  0   0.208  12.9967  17.1972   2.8731

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
 UGN  O09  S08  double    1.454  0.020  1.454
 UGN  O17  S08  double    1.453  0.020  1.453
 UGN  S08  N07  single    1.662  0.020  1.662
 UGN  S08  C10  single    1.768  0.020  1.768
 UGN  N07  C18  single    1.465  0.020  1.465
 UGN  N07  C06  single    1.465  0.020  1.465
 UGN  C19  C18  single    1.518  0.020  1.518
 UGN  C19  N04  single    1.447  0.020  1.447
 UGN  C05  C06  single    1.517  0.020  1.517
 UGN  C05  N04  single    1.446  0.020  1.446
 UGN  C03  N04  single    1.450  0.020  1.450
 UGN  C03  C02  single    1.528  0.020  1.528
 UGN  C10  C15  aromatic  1.390  0.020  1.390
 UGN  C10  C11  aromatic  1.389  0.020  1.389
 UGN  C15  C14  aromatic  1.385  0.020  1.385
 UGN  C01  C02  single    1.526  0.020  1.526
 UGN  C02  C20  single    1.524  0.020  1.524
 UGN  C11  C12  aromatic  1.385  0.020  1.385
 UGN  C14  C13  aromatic  1.394  0.020  1.394
 UGN  C12  C13  aromatic  1.393  0.020  1.393
 UGN  C13  C16  single    1.498  0.020  1.498
 UGN  C01  H1   single    0.970  0.020  1.090
 UGN  C01  H2   single    0.970  0.020  1.090
 UGN  C01  H3   single    0.970  0.020  1.090
 UGN  C02  H4   single    0.970  0.020  1.090
 UGN  C03  H5   single    0.970  0.020  1.090
 UGN  C03  H6   single    0.970  0.020  1.090
 UGN  C05  H7   single    0.970  0.020  1.090
 UGN  C05  H8   single    0.970  0.020  1.090
 UGN  C06  H9   single    0.970  0.020  1.090
 UGN  C06  H10  single    0.970  0.020  1.090
 UGN  C11  H11  single    0.930  0.020  1.080
 UGN  C12  H12  single    0.930  0.020  1.080
 UGN  C14  H13  single    0.930  0.020  1.080
 UGN  C15  H14  single    0.930  0.020  1.080
 UGN  C16  H15  single    0.970  0.020  1.090
 UGN  C16  H16  single    0.970  0.020  1.090
 UGN  C16  H17  single    0.970  0.020  1.090
 UGN  C18  H18  single    0.970  0.020  1.090
 UGN  C18  H19  single    0.970  0.020  1.090
 UGN  C19  H20  single    0.970  0.020  1.090
 UGN  C19  H21  single    0.970  0.020  1.090
 UGN  C20  H22  single    0.970  0.020  1.090
 UGN  C20  H23  single    0.970  0.020  1.090
 UGN  C20  H24  single    0.970  0.020  1.090

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
 UGN  H3   C01  H2   107.71  3.000
 UGN  H3   C01  H1   107.62  3.000
 UGN  H2   C01  H1   107.62  3.000
 UGN  H3   C01  C02  111.72  3.000
 UGN  H2   C01  C02  110.88  3.000
 UGN  H1   C01  C02  111.11  3.000
 UGN  H4   C02  C20  108.32  3.000
 UGN  H4   C02  C03  109.22  3.000
 UGN  C20  C02  C03  111.68  3.000
 UGN  H4   C02  C01  107.41  3.000
 UGN  C20  C02  C01  110.93  3.000
 UGN  C03  C02  C01  109.17  3.000
 UGN  H6   C03  H5   106.21  3.000
 UGN  H6   C03  N04  111.54  3.000
 UGN  H5   C03  N04  107.37  3.000
 UGN  H6   C03  C02  109.30  3.000
 UGN  H5   C03  C02  107.86  3.000
 UGN  N04  C03  C02  114.17  3.000
 UGN  H8   C05  H7   107.31  3.000
 UGN  H8   C05  N04  112.41  3.000
 UGN  H7   C05  N04  109.39  3.000
 UGN  H8   C05  C06  109.25  3.000
 UGN  H7   C05  C06  107.91  3.000
 UGN  N04  C05  C06  110.43  3.000
 UGN  H10  C06  H9   108.49  3.000
 UGN  H10  C06  N07  109.85  3.000
 UGN  H9   C06  N07  110.94  3.000
 UGN  H10  C06  C05  109.12  3.000
 UGN  H9   C06  C05  109.08  3.000
 UGN  N07  C06  C05  109.33  3.000
 UGN  S08  C10  C15  119.68  3.000
 UGN  C15  C10  C11  120.63  3.000
 UGN  S08  C10  C11  119.57  3.000
 UGN  H11  C11  C12  119.66  3.000
 UGN  H11  C11  C10  121.08  3.000
 UGN  C12  C11  C10  119.26  3.000
 UGN  H12  C12  C13  119.68  3.000
 UGN  H12  C12  C11  119.09  3.000
 UGN  C13  C12  C11  121.23  3.000
 UGN  C16  C13  C14  120.73  3.000
 UGN  C16  C13  C12  120.87  3.000
 UGN  C14  C13  C12  118.39  3.000
 UGN  H13  C14  C15  119.09  3.000
 UGN  H13  C14  C13  119.70  3.000
 UGN  C15  C14  C13  121.21  3.000
 UGN  H14  C15  C14  119.62  3.000
 UGN  H14  C15  C10  121.10  3.000
 UGN  C14  C15  C10  119.27  3.000
 UGN  H17  C16  H16  108.39  3.000
 UGN  H17  C16  H15  107.27  3.000
 UGN  H16  C16  H15  107.43  3.000
 UGN  H17  C16  C13  111.47  3.000
 UGN  H16  C16  C13  111.53  3.000
 UGN  H15  C16  C13  110.55  3.000
 UGN  H19  C18  H18  108.43  3.000
 UGN  H19  C18  N07  111.10  3.000
 UGN  H18  C18  N07  109.69  3.000
 UGN  H19  C18  C19  108.76  3.000
 UGN  H18  C18  C19  109.22  3.000
 UGN  N07  C18  C19  109.61  3.000
 UGN  H21  C19  H20  107.24  3.000
 UGN  H21  C19  N04  110.18  3.000
 UGN  H20  C19  N04  111.82  3.000
 UGN  H21  C19  C18  107.23  3.000
 UGN  H20  C19  C18  109.65  3.000
 UGN  N04  C19  C18  110.56  3.000
 UGN  H24  C20  H23  107.62  3.000
 UGN  H24  C20  H22  107.67  3.000
 UGN  H23  C20  H22  107.96  3.000
 UGN  H24  C20  C02  110.72  3.000
 UGN  H23  C20  C02  111.77  3.000
 UGN  H22  C20  C02  110.94  3.000
 UGN  C19  N04  C05  109.47  3.000
 UGN  C05  N04  C03  112.73  3.000
 UGN  C19  N04  C03  113.39  3.000
 UGN  S08  N07  C18  116.01  3.000
 UGN  C18  N07  C06  112.16  3.000
 UGN  S08  N07  C06  115.68  3.000
 UGN  O17  S08  O09  119.24  3.000
 UGN  O17  S08  N07  106.97  3.000
 UGN  O09  S08  N07  107.27  3.000
 UGN  N07  S08  C10  105.61  3.000
 UGN  O17  S08  C10  108.41  3.000
 UGN  O09  S08  C10  108.53  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
 UGN  CONST_01  C13  C14  C15  C10    0.00   0.0  0
 UGN  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 UGN  CONST_03  C14  C15  C10  C11    0.00   0.0  0
 UGN  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 UGN  CONST_05  C15  C10  C11  C12    0.00   0.0  0
 UGN  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 UGN  CONST_07  C16  C13  C12  C11  180.00   0.0  0
 UGN  CONST_08  S08  C10  C11  C12  180.00   0.0  0
 UGN  CONST_09  S08  C10  C15  C14  180.00   0.0  0
 UGN  CONST_10  C16  C13  C14  C15  180.00   0.0  0
 UGN  CONST_11  H13  C14  C15  C10  180.00   0.0  0
 UGN  CONST_12  H12  C12  C11  C10  180.00   0.0  0
 UGN  CONST_13  H14  C15  C10  C11  180.00   0.0  0
 UGN  CONST_14  H11  C11  C12  C13  180.00   0.0  0
 UGN  Var_01    C18  N07  C06  C05  -55.51  30.0  1
 UGN  Var_02    C18  C19  N04  C05   60.64  30.0  1
 UGN  Var_03    C19  C18  N07  C06   55.10  30.0  1
 UGN  Var_04    C19  N04  C05  C06  -61.16  30.0  1
 UGN  Var_05    N07  C18  C19  N04  -57.16  30.0  1
 UGN  Var_06    N07  C06  C05  N04   58.10  30.0  1
 UGN  Var_07    C10  S08  N07  C06   67.55  30.0  1
 UGN  Var_08    N07  S08  C10  C11  -88.81  30.0  2
 UGN  Var_09    H15  C16  C13  C12  -93.17  30.0  2
 UGN  Var_10    N04  C03  C02  C01  177.20  30.0  1
 UGN  Var_11    H22  C20  C02  C01   56.90  30.0  3
 UGN  Var_12    H1   C01  C02  C03  177.50  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
 UGN  plan-1  C10  0.020
 UGN  plan-1  C11  0.020
 UGN  plan-1  C12  0.020
 UGN  plan-1  C13  0.020
 UGN  plan-1  C14  0.020
 UGN  plan-1  C15  0.020
 UGN  plan-1  C16  0.020
 UGN  plan-1  S08  0.020
 UGN  plan-1  H11  0.020
 UGN  plan-1  H12  0.020
 UGN  plan-1  H13  0.020
 UGN  plan-1  H14  0.020

