# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:02:11 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3
#
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
 N19  N19  4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide  ligand  46  25  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N19
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
 N19  C3   C  CR16  0  -0.277  -2.0494  -1.2543   0.9994
 N19  C4   C  CR16  0  -0.195  -3.1669  -0.4399   1.1117
 N19  C5   C  CR6   0  -0.318  -3.6671   0.1739  -0.0254
 N19  C6   C  CR16  0  -0.196  -3.0822  -0.0209  -1.2700
 N19  C7   C  CR16  0  -0.215  -1.9842  -0.8557  -1.3746
 N19  C8   C  CR6   0  -0.030  -1.4560  -1.4659  -0.2403
 N19  C9   C  C     0   0.518  -0.3440  -2.4592  -0.4004
 N19  O11  O  O     0  -0.486  -0.5148  -3.4064  -1.1544
 N19  N18  N  NT    0  -0.444   0.7665  -2.2822   0.3408
 N19  C19  C  CH2   0  -0.333   1.1681  -1.0231   0.9456
 N19  C20  C  CH1   0  -0.024   2.3986  -0.4558   0.2419
 N19  N21  N  NH1   0  -0.618   3.4509  -1.4528   0.2528
 N19  C22  C  CH2   0  -0.281   3.0484  -2.6800  -0.4090
 N19  C23  C  CH2   0  -0.281   1.8413  -3.2621   0.3028
 N19  S24  S  S     0   1.359  -5.1060   1.2015   0.0923
 N19  O25  O  OS    0  -0.669  -5.8921   1.0596  -1.1236
 N19  O27  O  OS    0  -0.583  -5.7402   0.9295   1.3743
 N19  N28  N  NC2   0  -0.895  -4.4347   2.7099   0.0254
 N19  C41  C  CH2   0  -0.491   2.8532   0.8185   0.9552
 N19  C43  C  CR6   0   0.086   4.0531   1.4514   0.3071
 N19  C44  C  CR16  0  -0.292   3.9154   2.2057  -0.8579
 N19  C45  C  CR16  0  -0.195   5.0230   2.7648  -1.4790
 N19  C46  C  CR16  0  -0.215   6.2919   2.5782  -0.9438
 N19  C47  C  CR16  0  -0.267   6.4421   1.8301   0.2153
 N19  C48  C  CR16  0  -0.255   5.3302   1.2714   0.8335
 N19  H1   H  HCR6  0   0.322  -1.6560  -1.7359   1.8854
 N19  H2   H  HCR6  0   0.263  -3.6335  -0.2981   2.0766
 N19  H3   H  HCR6  0   0.304  -3.4802   0.4589  -2.1540
 N19  H4   H  HCR6  0   0.263  -1.5360  -1.0276  -2.3442
 N19  H5   H  HCH2  0   0.315   0.3609  -0.2970   0.8916
 N19  H6   H  HCH2  0   0.247   1.3969  -1.1926   2.0026
 N19  H7   H  HCH1  0   0.224   2.0917  -0.1896  -0.7855
 N19  H8   H  HNH1  0   0.363   4.2788  -1.0826  -0.1974
 N19  H10  H  HCH2  0   0.162   2.7960  -2.5344  -1.4707
 N19  H11  H  HCH2  0   0.224   3.8705  -3.3961  -0.3654
 N19  H12  H  HCH2  0   0.221   2.1078  -3.5158   1.3325
 N19  H13  H  HCH2  0   0.302   1.4982  -4.1665  -0.1912
 N19  H14  H  HNC2  0   0.392  -4.0132   2.9904   0.9049
 N19  H15  H  HNC2  0   0.409  -5.1164   3.4022  -0.2715
 N19  H16  H  HCH2  0   0.196   2.0197   1.5259   0.9611
 N19  H17  H  HCH2  0   0.261   3.0764   0.5772   1.9977
 N19  H18  H  HCR6  0   0.229   2.9296   2.3623  -1.2809
 N19  H19  H  HCR6  0   0.228   4.8957   3.3517  -2.3796
 N19  H20  H  HCR6  0   0.213   7.1562   3.0172  -1.4252
 N19  H21  H  HCR6  0   0.229   7.4257   1.6816   0.6422
 N19  H22  H  HCR6  0   0.229   5.4553   0.6905   1.7396

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
 N19  N21  C20  single    1.450  0.020  1.450
 N19  N21  C22  single    1.451  0.020  1.451
 N19  C41  C20  single    1.529  0.020  1.529
 N19  C41  C43  single    1.503  0.020  1.503
 N19  C20  C19  single    1.527  0.020  1.527
 N19  C22  C23  single    1.517  0.020  1.517
 N19  C43  C44  aromatic  1.395  0.020  1.395
 N19  C43  C48  aromatic  1.393  0.020  1.393
 N19  C44  C45  aromatic  1.387  0.020  1.387
 N19  C19  N18  single    1.453  0.020  1.453
 N19  C23  N18  single    1.455  0.020  1.455
 N19  C48  C47  aromatic  1.389  0.020  1.389
 N19  C45  C46  aromatic  1.390  0.020  1.390
 N19  N18  C9   single    1.347  0.020  1.347
 N19  C47  C46  aromatic  1.388  0.020  1.388
 N19  C9   O11  double    1.223  0.020  1.223
 N19  C9   C8   single    1.500  0.020  1.500
 N19  C7   C8   aromatic  1.392  0.020  1.392
 N19  C7   C6   aromatic  1.383  0.020  1.383
 N19  C8   C3   aromatic  1.391  0.020  1.391
 N19  C6   C5   aromatic  1.389  0.020  1.389
 N19  C3   C4   aromatic  1.387  0.020  1.387
 N19  C5   C4   aromatic  1.386  0.020  1.386
 N19  C5   S24  single    1.772  0.020  1.772
 N19  N28  S24  single    1.652  0.020  1.652
 N19  S24  O27  double    1.456  0.020  1.456
 N19  S24  O25  double    1.455  0.020  1.455
 N19  C3   H1   single    0.930  0.020  1.080
 N19  C4   H2   single    0.930  0.020  1.080
 N19  C6   H3   single    0.930  0.020  1.080
 N19  C7   H4   single    0.930  0.020  1.080
 N19  C19  H5   single    0.970  0.020  1.090
 N19  C19  H6   single    0.970  0.020  1.090
 N19  C20  H7   single    0.970  0.020  1.090
 N19  N21  H8   single    0.890  0.020  1.040
 N19  C22  H10  single    0.970  0.020  1.090
 N19  C22  H11  single    0.970  0.020  1.090
 N19  C23  H12  single    0.970  0.020  1.090
 N19  C23  H13  single    0.970  0.020  1.090
 N19  N28  H14  single    0.890  0.020  1.040
 N19  N28  H15  single    0.890  0.020  1.040
 N19  C41  H16  single    0.970  0.020  1.090
 N19  C41  H17  single    0.970  0.020  1.090
 N19  C44  H18  single    0.930  0.020  1.080
 N19  C45  H19  single    0.930  0.020  1.080
 N19  C46  H20  single    0.930  0.020  1.080
 N19  C47  H21  single    0.930  0.020  1.080
 N19  C48  H22  single    0.930  0.020  1.080

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
 N19  H1   C3   C8   120.46  3.000
 N19  H1   C3   C4   119.18  3.000
 N19  C8   C3   C4   120.35  3.000
 N19  H2   C4   C5   121.23  3.000
 N19  H2   C4   C3   119.80  3.000
 N19  C5   C4   C3   118.97  3.000
 N19  S24  C5   C6   118.86  3.000
 N19  S24  C5   C4   119.70  3.000
 N19  C6   C5   C4   121.42  3.000
 N19  H3   C6   C7   119.86  3.000
 N19  H3   C6   C5   121.01  3.000
 N19  C7   C6   C5   119.12  3.000
 N19  H4   C7   C8   120.23  3.000
 N19  H4   C7   C6   119.51  3.000
 N19  C8   C7   C6   120.27  3.000
 N19  C9   C8   C7   118.99  3.000
 N19  C7   C8   C3   119.86  3.000
 N19  C9   C8   C3   120.82  3.000
 N19  N18  C9   O11  123.81  3.000
 N19  O11  C9   C8   118.38  3.000
 N19  N18  C9   C8   117.75  3.000
 N19  C23  N18  C19  112.97  3.000
 N19  C23  N18  C9   120.41  3.000
 N19  C19  N18  C9   124.80  3.000
 N19  H6   C19  H5   107.86  3.000
 N19  H6   C19  C20  109.52  3.000
 N19  H5   C19  C20  109.11  3.000
 N19  H6   C19  N18  108.99  3.000
 N19  H5   C19  N18  110.66  3.000
 N19  C20  C19  N18  110.66  3.000
 N19  H7   C20  C41  108.39  3.000
 N19  H7   C20  N21  111.99  3.000
 N19  C41  C20  N21  110.72  3.000
 N19  H7   C20  C19  107.11  3.000
 N19  C41  C20  C19  109.52  3.000
 N19  N21  C20  C19  109.02  3.000
 N19  H8   N21  C22  109.46  3.000
 N19  H8   N21  C20  109.80  3.000
 N19  C22  N21  C20  112.14  3.000
 N19  H11  C22  H10  107.34  3.000
 N19  H11  C22  C23  109.20  3.000
 N19  H10  C22  C23  108.70  3.000
 N19  H11  C22  N21  109.13  3.000
 N19  H10  C22  N21  113.05  3.000
 N19  C23  C22  N21  109.34  3.000
 N19  H13  C23  H12  108.18  3.000
 N19  H13  C23  C22  110.94  3.000
 N19  H12  C23  C22  109.68  3.000
 N19  H13  C23  N18  109.84  3.000
 N19  H12  C23  N18  108.16  3.000
 N19  C22  C23  N18  109.97  3.000
 N19  N28  S24  O27  112.53  3.000
 N19  O27  S24  O25  118.84  3.000
 N19  N28  S24  O25  105.94  3.000
 N19  O25  S24  C5   109.07  3.000
 N19  O27  S24  C5   107.69  3.000
 N19  N28  S24  C5   101.35  3.000
 N19  H15  N28  H14  110.10  3.000
 N19  H15  N28  S24  111.18  3.000
 N19  H14  N28  S24  112.70  3.000
 N19  H17  C41  H16  107.07  3.000
 N19  H17  C41  C43  109.94  3.000
 N19  H16  C41  C43  109.78  3.000
 N19  H17  C41  C20  108.76  3.000
 N19  H16  C41  C20  108.36  3.000
 N19  C43  C41  C20  112.76  3.000
 N19  C48  C43  C44  118.42  3.000
 N19  C48  C43  C41  120.96  3.000
 N19  C44  C43  C41  120.60  3.000
 N19  H18  C44  C45  119.54  3.000
 N19  H18  C44  C43  119.59  3.000
 N19  C45  C44  C43  120.87  3.000
 N19  H19  C45  C46  120.04  3.000
 N19  H19  C45  C44  119.80  3.000
 N19  C46  C45  C44  120.16  3.000
 N19  H20  C46  C47  120.24  3.000
 N19  H20  C46  C45  120.23  3.000
 N19  C47  C46  C45  119.53  3.000
 N19  H21  C47  C48  119.77  3.000
 N19  H21  C47  C46  120.11  3.000
 N19  C48  C47  C46  120.11  3.000
 N19  H22  C48  C47  119.68  3.000
 N19  H22  C48  C43  119.41  3.000
 N19  C47  C48  C43  120.90  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
 N19  CONST_01  C6   C7   C8   C3     0.00   0.0  0
 N19  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 N19  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 N19  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 N19  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 N19  CONST_06  C8   C3   C4   C5     0.00   0.0  0
 N19  CONST_07  C46  C45  C44  C43    0.00   0.0  0
 N19  CONST_08  C46  C47  C48  C43    0.00   0.0  0
 N19  CONST_09  C47  C48  C43  C44    0.00   0.0  0
 N19  CONST_10  C47  C46  C45  C44    0.00   0.0  0
 N19  CONST_11  C48  C43  C44  C45    0.00   0.0  0
 N19  CONST_12  C48  C47  C46  C45    0.00   0.0  0
 N19  CONST_13  S24  C5   C4   C3   180.00   0.0  0
 N19  CONST_14  C9   C8   C3   C4   180.00   0.0  0
 N19  CONST_15  C9   C8   C7   C6   180.00   0.0  0
 N19  CONST_16  S24  C5   C6   C7   180.00   0.0  0
 N19  CONST_17  C45  C44  C43  C41  180.00   0.0  0
 N19  CONST_18  C47  C48  C43  C41  180.00   0.0  0
 N19  CONST_20  C23  N18  C9   C8   180.00   0.0  0
 N19  CONST_21  H4   C7   C8   C3   180.00   0.0  0
 N19  CONST_22  H3   C6   C5   C4   180.00   0.0  0
 N19  CONST_23  H1   C3   C4   C5   180.00   0.0  0
 N19  CONST_24  H2   C4   C5   C6   180.00   0.0  0
 N19  CONST_25  H19  C45  C44  C43  180.00   0.0  0
 N19  CONST_26  H21  C47  C48  C43  180.00   0.0  0
 N19  CONST_27  H22  C48  C43  C44  180.00   0.0  0
 N19  CONST_28  H20  C46  C45  C44  180.00   0.0  0
 N19  CONST_29  H18  C44  C45  C46  180.00   0.0  0
 N19  CONST_31  C23  N18  C9   O11    0.00   0.0  0
 N19  Var_01    N21  C22  C23  N18   56.48  30.0  1
 N19  Var_02    C22  C23  N18  C19  -55.50  30.0  1
 N19  Var_03    C23  C22  N21  C20  -60.16  30.0  1
 N19  Var_04    C23  N18  C19  C20   54.95  30.0  1
 N19  Var_05    N18  C9   C8   C3   -58.48  30.0  2
 N19  Var_06    C44  C43  C41  C20   77.99  30.0  2
 N19  Var_07    N28  S24  C5   C4   103.13  30.0  2
 N19  Var_08    H14  N28  S24  C5   -77.53  30.0  3

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
 N19  chir_01  C20  N21  C41  C19  positiv

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
 N19  plan-1  C3   0.020
 N19  plan-1  C4   0.020
 N19  plan-1  C5   0.020
 N19  plan-1  C6   0.020
 N19  plan-1  C7   0.020
 N19  plan-1  C8   0.020
 N19  plan-1  C9   0.020
 N19  plan-1  S24  0.020
 N19  plan-1  H1   0.020
 N19  plan-1  H2   0.020
 N19  plan-1  H3   0.020
 N19  plan-1  H4   0.020
 N19  plan-2  C41  0.020
 N19  plan-2  C43  0.020
 N19  plan-2  C44  0.020
 N19  plan-2  C45  0.020
 N19  plan-2  C46  0.020
 N19  plan-2  C47  0.020
 N19  plan-2  C48  0.020
 N19  plan-2  H18  0.020
 N19  plan-2  H19  0.020
 N19  plan-2  H20  0.020
 N19  plan-2  H21  0.020
 N19  plan-2  H22  0.020
 N19  plan-3  C8   0.020
 N19  plan-3  C9   0.020
 N19  plan-3  O11  0.020
 N19  plan-3  N18  0.020
 N19  plan-3  C19  0.020
 N19  plan-3  C23  0.020

