# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:31:09 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-[(4-aminophenyl)sulfonyl]piperidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)N2CCCCC2=O
#
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
 VJP  VJP  1-[(4-aminophenyl)sulfonyl]piperidin-2-one  ligand  31  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VJP
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
 VJP  C    C  CR6   0   0.359  -3.6244  -0.7848   0.1802
 VJP  N    N  NH2   0  -0.853  -4.8314  -1.3928   0.2625
 VJP  O    O  OS    0  -0.645   0.3848   2.0032  -1.4921
 VJP  S    S  S     0   1.382   0.3432   1.3872  -0.1742
 VJP  C1   C  CR16  0  -0.330  -3.0776  -0.1116   1.2877
 VJP  N1   N  N     0  -0.669   1.5470   0.1739  -0.2512
 VJP  O1   O  OS    0  -0.634   0.5812   2.2186   0.9896
 VJP  C2   C  CR16  0  -0.206  -1.8648   0.5346   1.1938
 VJP  C3   C  CR6   0  -0.234  -1.1725   0.5372  -0.0127
 VJP  C4   C  CR16  0  -0.216  -1.6994  -0.1172  -1.1249
 VJP  C5   C  CR16  0  -0.325  -2.9039  -0.7767  -1.0289
 VJP  C6   C  CH2   0  -0.263   2.3229   0.0595  -1.5006
 VJP  C7   C  CH2   0  -0.472   3.5507  -0.8074  -1.3093
 VJP  C8   C  CH2   0  -0.457   3.1726  -2.1109  -0.6345
 VJP  C9   C  CH2   0  -0.560   2.6526  -1.7962   0.7562
 VJP  C10  C  C     0   0.599   1.6370  -0.6831   0.8213
 VJP  HN   H  HNH2  0   0.397  -5.2290  -1.5686   1.1694
 VJP  HNA  H  HNH2  0   0.396  -5.0957  -2.0491  -0.4520
 VJP  H1   H  HCR6  0   0.270  -3.6138  -0.1074   2.2285
 VJP  H2   H  HCR6  0   0.275  -1.4635   1.0375   2.0620
 VJP  H4   H  HCR6  0   0.278  -1.1767  -0.1164  -2.0729
 VJP  H5   H  HCR6  0   0.272  -3.3058  -1.2857  -1.8958
 VJP  H6   H  HCH2  0   0.253   1.6902  -0.3716  -2.2792
 VJP  H6A  H  HCH2  0   0.274   2.6226   1.0536  -1.8216
 VJP  H7   H  HCH2  0   0.264   3.9893  -0.9749  -2.2939
 VJP  H7A  H  HCH2  0   0.243   4.2964  -0.2789  -0.7094
 VJP  H8   H  HCH2  0   0.238   2.4089  -2.6281  -1.2219
 VJP  H8A  H  HCH2  0   0.258   4.0281  -2.7827  -0.5640
 VJP  H9   H  HCH2  0   0.284   2.2033  -2.6665   1.2361
 VJP  H9A  H  HCH2  0   0.281   3.4829  -1.4852   1.3991
 VJP  O2   O  O     0  -0.461   0.9295  -0.5284   1.7965

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
 VJP  C   N    single    1.354  0.020  1.354
 VJP  C   C1   aromatic  1.407  0.020  1.407
 VJP  C   C5   aromatic  1.408  0.020  1.408
 VJP  O   S    double    1.455  0.020  1.455
 VJP  S   N1   single    1.711  0.020  1.711
 VJP  S   O1   double    1.450  0.020  1.450
 VJP  S   C3   single    1.745  0.020  1.745
 VJP  C1  C2   aromatic  1.377  0.020  1.377
 VJP  N1  C6   single    1.475  0.020  1.475
 VJP  N1  C10  single    1.376  0.020  1.376
 VJP  C2  C3   aromatic  1.391  0.020  1.391
 VJP  O2  C10  double    1.215  0.020  1.215
 VJP  C3  C4   aromatic  1.394  0.020  1.394
 VJP  C4  C5   aromatic  1.377  0.020  1.377
 VJP  C6  C7   single    1.515  0.020  1.515
 VJP  C7  C8   single    1.516  0.020  1.516
 VJP  C8  C9   single    1.518  0.020  1.518
 VJP  C9  C10  single    1.508  0.020  1.508
 VJP  N   HN   single    0.890  0.020  1.040
 VJP  N   HNA  single    0.890  0.020  1.040
 VJP  C1  H1   single    0.930  0.020  1.080
 VJP  C2  H2   single    0.930  0.020  1.080
 VJP  C4  H4   single    0.930  0.020  1.080
 VJP  C5  H5   single    0.930  0.020  1.080
 VJP  C6  H6   single    0.970  0.020  1.090
 VJP  C6  H6A  single    0.970  0.020  1.090
 VJP  C7  H7   single    0.970  0.020  1.090
 VJP  C7  H7A  single    0.970  0.020  1.090
 VJP  C8  H8   single    0.970  0.020  1.090
 VJP  C8  H8A  single    0.970  0.020  1.090
 VJP  C9  H9   single    0.970  0.020  1.090
 VJP  C9  H9A  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
 VJP  C5   C    C1   118.33  3.000
 VJP  C5   C    N    120.74  3.000
 VJP  C1   C    N    120.90  3.000
 VJP  HNA  N    HN   115.01  3.000
 VJP  HNA  N    C    118.96  3.000
 VJP  HN   N    C    119.06  3.000
 VJP  C3   S    O1   110.34  3.000
 VJP  C3   S    N1   105.65  3.000
 VJP  O1   S    N1   109.10  3.000
 VJP  C3   S    O    108.34  3.000
 VJP  O1   S    O    118.65  3.000
 VJP  N1   S    O    103.84  3.000
 VJP  H1   C1   C2   119.56  3.000
 VJP  H1   C1   C    119.56  3.000
 VJP  C2   C1   C    120.87  3.000
 VJP  C10  N1   C6   125.27  3.000
 VJP  C10  N1   S    116.92  3.000
 VJP  C6   N1   S    117.60  3.000
 VJP  H2   C2   C3   120.74  3.000
 VJP  H2   C2   C1   119.37  3.000
 VJP  C3   C2   C1   119.88  3.000
 VJP  C4   C3   C2   120.20  3.000
 VJP  C4   C3   S    118.89  3.000
 VJP  C2   C3   S    120.89  3.000
 VJP  H4   C4   C5   118.94  3.000
 VJP  H4   C4   C3   121.06  3.000
 VJP  C5   C4   C3   120.00  3.000
 VJP  H5   C5   C4   119.62  3.000
 VJP  H5   C5   C    119.68  3.000
 VJP  C4   C5   C    120.71  3.000
 VJP  H6A  C6   H6   108.08  3.000
 VJP  H6A  C6   C7   109.70  3.000
 VJP  H6   C6   C7   109.49  3.000
 VJP  H6A  C6   N1   108.92  3.000
 VJP  H6   C6   N1   109.25  3.000
 VJP  C7   C6   N1   111.33  3.000
 VJP  H7A  C7   H7   107.17  3.000
 VJP  H7A  C7   C8   109.97  3.000
 VJP  H7   C7   C8   111.72  3.000
 VJP  H7A  C7   C6   110.21  3.000
 VJP  H7   C7   C6   107.44  3.000
 VJP  C8   C7   C6   110.25  3.000
 VJP  H8A  C8   H8   106.94  3.000
 VJP  H8A  C8   C9   109.72  3.000
 VJP  H8   C8   C9   110.55  3.000
 VJP  H8A  C8   C7   111.29  3.000
 VJP  H8   C8   C7   109.99  3.000
 VJP  C9   C8   C7   108.36  3.000
 VJP  H9A  C9   H9   106.29  3.000
 VJP  H9A  C9   C10  106.00  3.000
 VJP  H9   C9   C10  107.01  3.000
 VJP  H9A  C9   C8   109.70  3.000
 VJP  H9   C9   C8   112.26  3.000
 VJP  C10  C9   C8   115.04  3.000
 VJP  C9   C10  O2   121.39  3.000
 VJP  C9   C10  N1   118.05  3.000
 VJP  O2   C10  N1   120.55  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
 VJP  CONST_01  C3   C2   C1   C     0.00   0.0  0
 VJP  CONST_02  C3   C4   C5   C     0.00   0.0  0
 VJP  CONST_03  C4   C5   C    C1    0.00   0.0  0
 VJP  CONST_04  C4   C3   C2   C1    0.00   0.0  0
 VJP  CONST_05  C5   C    C1   C2    0.00   0.0  0
 VJP  CONST_06  C5   C4   C3   C2    0.00   0.0  0
 VJP  CONST_07  C9   C10  N1   C6    0.00   0.0  0
 VJP  CONST_08  C2   C1   C    N   180.00   0.0  0
 VJP  CONST_09  C4   C5   C    N   180.00   0.0  0
 VJP  CONST_10  C1   C2   C3   S   180.00   0.0  0
 VJP  CONST_11  C5   C4   C3   S   180.00   0.0  0
 VJP  CONST_12  C9   C10  N1   S   180.00   0.0  0
 VJP  CONST_13  C6   N1   C10  O2  180.00   0.0  0
 VJP  CONST_14  H2   C2   C1   C   180.00   0.0  0
 VJP  CONST_15  H4   C4   C5   C   180.00   0.0  0
 VJP  CONST_16  H5   C5   C    C1  180.00   0.0  0
 VJP  CONST_17  H1   C1   C2   C3  180.00   0.0  0
 VJP  CONST_18  O2   C10  N1   S     0.00   0.0  0
 VJP  CONST_20  HNA  N    C    C1  180.00   0.0  0
 VJP  Var_01    C8   C7   C6   N1   49.51  30.0  1
 VJP  Var_02    C8   C9   C10  N1  -17.71  30.0  1
 VJP  Var_03    C9   C8   C7   C6  -64.05  30.0  1
 VJP  Var_04    C10  N1   C6   C7  -19.27  30.0  1
 VJP  Var_05    C10  C9   C8   C7   47.50  30.0  1
 VJP  Var_06    C2   C3   S    N1  107.57  30.0  2
 VJP  Var_07    C6   N1   S    C3  115.87  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
 VJP  plan-1  C    0.020
 VJP  plan-1  N    0.020
 VJP  plan-1  S    0.020
 VJP  plan-1  C1   0.020
 VJP  plan-1  C2   0.020
 VJP  plan-1  C3   0.020
 VJP  plan-1  C4   0.020
 VJP  plan-1  C5   0.020
 VJP  plan-1  H1   0.020
 VJP  plan-1  H2   0.020
 VJP  plan-1  H4   0.020
 VJP  plan-1  H5   0.020
 VJP  plan-2  C    0.020
 VJP  plan-2  N    0.020
 VJP  plan-2  HN   0.020
 VJP  plan-2  HNA  0.020
 VJP  plan-3  S    0.020
 VJP  plan-3  N1   0.020
 VJP  plan-3  C6   0.020
 VJP  plan-3  C9   0.020
 VJP  plan-3  C10  0.020
 VJP  plan-3  O2   0.020

