# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:47:16 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: 1-[4-(methylsulfonyl)phenyl]piperazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)N2CCNCC2
#
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
 US7  US7  1-[4-(methylsulfonyl)phenyl]piperazine  ligand  32  16  .  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_US7
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
 US7  N1   N  NH1   0  -0.598   9.0702  -6.3835  25.7887
 US7  C4   C  CR6   0   0.412   9.2928  -2.4395  24.3557
 US7  C5   C  CR16  0  -0.356   9.0002  -1.3438  25.1915
 US7  C6   C  CR16  0  -0.215   9.0905  -0.0443  24.7320
 US7  C7   C  CH2   0  -0.299  10.0830  -4.7599  24.3080
 US7  C8   C  CH2   0  -0.300   9.4675  -6.1410  24.4171
 US7  C10  C  CH2   0  -0.303   8.6468  -4.0088  26.1168
 US7  O1   O  OS    0  -0.678   8.7692   2.7171  23.6770
 US7  O    O  OS    0  -0.678   9.4222   1.8722  21.3993
 US7  C    C  CH3   0  -0.787  11.3153   2.3128  23.1667
 US7  C1   C  CR6   0  -0.249   9.4869   0.2097  23.4262
 US7  C3   C  CR16  0  -0.335   9.6993  -2.1490  23.0357
 US7  C2   C  CR16  0  -0.216   9.7898  -0.8530  22.5799
 US7  N    N  NT    0  -0.521   9.1612  -3.7354  24.7856
 US7  C9   C  CH2   0  -0.298   8.0725  -5.4133  26.1883
 US7  H1   H  HNH1  0   0.358   8.6943  -7.3180  25.8784
 US7  H3   H  HCR6  0   0.279   8.7156  -1.4923  26.2225
 US7  H4   H  HCR6  0   0.278   8.8614   0.7671  25.4105
 US7  H5   H  HCH2  0   0.228  11.0085  -4.7292  24.8984
 US7  H6   H  HCH2  0   0.259  10.3521  -4.5804  23.2713
 US7  H7   H  HCH2  0   0.200   8.6266  -6.2127  23.7097
 US7  H8   H  HCH2  0   0.242  10.2142  -6.8771  24.1144
 US7  H9   H  HCH2  0   0.225   9.4294  -3.8832  26.8777
 US7  H10  H  HCH2  0   0.256   7.8429  -3.3123  26.3499
 US7  H11  H  HCH3  0   0.291  11.5135   2.2356  24.2332
 US7  H12  H  HCH3  0   0.291  11.9758   1.6511  22.6112
 US7  H13  H  HCH3  0   0.305  11.4515   3.3416  22.8347
 US7  H14  H  HCR6  0   0.275   9.9162  -2.9446  22.3377
 US7  H15  H  HCR6  0   0.278  10.0848  -0.6785  21.5534
 US7  H16  H  HCH2  0   0.199   7.1687  -5.4493  25.5595
 US7  H17  H  HCH2  0   0.243   7.7627  -5.6075  27.2165
 US7  S    S  S     0   1.211   9.6226   1.8641  22.8488

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
 US7  O    S    double    1.463  0.020  1.463
 US7  C2   C3   aromatic  1.377  0.020  1.377
 US7  C2   C1   aromatic  1.392  0.020  1.392
 US7  S    O1   double    1.463  0.020  1.463
 US7  S    C1   single    1.757  0.020  1.757
 US7  S    C    single    1.780  0.020  1.780
 US7  C3   C4   aromatic  1.411  0.020  1.411
 US7  C1   C6   aromatic  1.388  0.020  1.388
 US7  C7   C8   single    1.516  0.020  1.516
 US7  C7   N    single    1.459  0.020  1.459
 US7  C4   N    single    1.372  0.020  1.372
 US7  C4   C5   aromatic  1.409  0.020  1.409
 US7  C8   N1   single    1.448  0.020  1.448
 US7  C6   C5   aromatic  1.381  0.020  1.381
 US7  N    C10  single    1.453  0.020  1.453
 US7  N1   C9   single    1.448  0.020  1.448
 US7  C10  C9   single    1.519  0.020  1.519
 US7  N1   H1   single    0.890  0.020  1.040
 US7  C5   H3   single    0.930  0.020  1.080
 US7  C6   H4   single    0.930  0.020  1.080
 US7  C7   H5   single    0.970  0.020  1.090
 US7  C7   H6   single    0.970  0.020  1.090
 US7  C8   H7   single    0.970  0.020  1.090
 US7  C8   H8   single    0.970  0.020  1.090
 US7  C10  H9   single    0.970  0.020  1.090
 US7  C10  H10  single    0.970  0.020  1.090
 US7  C    H11  single    0.970  0.020  1.090
 US7  C    H12  single    0.970  0.020  1.090
 US7  C    H13  single    0.970  0.020  1.090
 US7  C3   H14  single    0.930  0.020  1.080
 US7  C2   H15  single    0.930  0.020  1.080
 US7  C9   H16  single    0.970  0.020  1.090
 US7  C9   H17  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
 US7  H1   N1   C9   109.79  3.000
 US7  H1   N1   C8   109.92  3.000
 US7  C9   N1   C8   109.77  3.000
 US7  N    C4   C3   121.01  3.000
 US7  N    C4   C5   121.93  3.000
 US7  C3   C4   C5   117.04  3.000
 US7  H3   C5   C6   117.66  3.000
 US7  H3   C5   C4   120.94  3.000
 US7  C6   C5   C4   121.39  3.000
 US7  H4   C6   C1   120.86  3.000
 US7  H4   C6   C5   118.88  3.000
 US7  C1   C6   C5   120.25  3.000
 US7  H6   C7   H5   107.44  3.000
 US7  H6   C7   N    110.68  3.000
 US7  H5   C7   N    109.69  3.000
 US7  H6   C7   C8   108.65  3.000
 US7  H5   C7   C8   109.20  3.000
 US7  N    C7   C8   111.08  3.000
 US7  H8   C8   H7   107.48  3.000
 US7  H8   C8   C7   108.46  3.000
 US7  H7   C8   C7   108.86  3.000
 US7  H8   C8   N1   109.72  3.000
 US7  H7   C8   N1   112.83  3.000
 US7  C7   C8   N1   109.39  3.000
 US7  H10  C10  H9   107.73  3.000
 US7  H10  C10  C9   107.58  3.000
 US7  H9   C10  C9   110.02  3.000
 US7  H10  C10  N    109.71  3.000
 US7  H9   C10  N    111.15  3.000
 US7  C9   C10  N    110.54  3.000
 US7  H13  C    H12  110.06  3.000
 US7  H13  C    H11  110.06  3.000
 US7  H12  C    H11  110.31  3.000
 US7  H13  C    S    107.61  3.000
 US7  H12  C    S    109.45  3.000
 US7  H11  C    S    109.31  3.000
 US7  C2   C1   S    120.14  3.000
 US7  S    C1   C6   120.22  3.000
 US7  C2   C1   C6   119.63  3.000
 US7  H14  C3   C2   117.78  3.000
 US7  H14  C3   C4   120.69  3.000
 US7  C2   C3   C4   121.49  3.000
 US7  H15  C2   C3   118.93  3.000
 US7  H15  C2   C1   120.86  3.000
 US7  C3   C2   C1   120.20  3.000
 US7  C10  N    C7   113.05  3.000
 US7  C10  N    C4   119.92  3.000
 US7  C7   N    C4   120.02  3.000
 US7  H17  C9   H16  107.40  3.000
 US7  H17  C9   C10  108.43  3.000
 US7  H16  C9   C10  108.27  3.000
 US7  H17  C9   N1   109.66  3.000
 US7  H16  C9   N1   112.70  3.000
 US7  C10  C9   N1   110.24  3.000
 US7  C1   S    C    104.60  3.000
 US7  C    S    O    107.81  3.000
 US7  C1   S    O    108.67  3.000
 US7  C    S    O1   107.85  3.000
 US7  C1   S    O1   108.52  3.000
 US7  O    S    O1   118.52  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
 US7  CONST_01  C1   C2   C3  C4     0.00   0.0  0
 US7  CONST_02  C1   C6   C5  C4     0.00   0.0  0
 US7  CONST_03  C2   C3   C4  C5     0.00   0.0  0
 US7  CONST_04  C2   C1   C6  C5     0.00   0.0  0
 US7  CONST_05  C3   C2   C1  C6     0.00   0.0  0
 US7  CONST_06  C3   C4   C5  C6     0.00   0.0  0
 US7  CONST_07  N    C4   C5  C6   180.00   0.0  0
 US7  CONST_08  N    C4   C3  C2   180.00   0.0  0
 US7  CONST_09  S    C1   C6  C5   180.00   0.0  0
 US7  CONST_10  C3   C2   C1  S    180.00   0.0  0
 US7  CONST_11  H15  C2   C3  C4   180.00   0.0  0
 US7  CONST_12  H4   C6   C5  C4   180.00   0.0  0
 US7  CONST_13  H14  C3   C4  C5   180.00   0.0  0
 US7  CONST_14  H3   C5   C6  C1   180.00   0.0  0
 US7  Var_01    N    C7   C8  N1   -56.54  30.0  1
 US7  Var_02    N    C10  C9  N1    55.93  30.0  1
 US7  Var_03    C8   C7   N   C4  -156.74  30.0  1
 US7  Var_04    C9   C10  N   C4   157.44  30.0  1
 US7  Var_05    C7   N    C4  C5  -145.72  30.0  2
 US7  Var_06    C9   N1   C8  C7    61.54  30.0  1
 US7  Var_07    C10  C9   N1  C8   -61.59  30.0  1
 US7  Var_08    O    S    C1  C6  -153.50  30.0  2
 US7  Var_09    H11  C    S   C1   -59.88  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
 US7  plan-1  C4   0.020
 US7  plan-1  C5   0.020
 US7  plan-1  C6   0.020
 US7  plan-1  C1   0.020
 US7  plan-1  C3   0.020
 US7  plan-1  C2   0.020
 US7  plan-1  N    0.020
 US7  plan-1  H3   0.020
 US7  plan-1  H4   0.020
 US7  plan-1  H14  0.020
 US7  plan-1  H15  0.020
 US7  plan-1  S    0.020

