# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 01:48:41 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCCCN1[S](=O)(=O)c2ccc(cc2)N3C=CCC3=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
 10H  10H  1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one  ligand  42  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_10H
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
 10H  CAA  C  CH3   0  -0.673  -2.8087  -2.4664  -0.3790
 10H  CAS  C  CH1   0  -0.081  -2.8294  -1.1988   0.4659
 10H  CAM  C  CH2   0  -0.419  -4.0192  -1.2907   1.4274
 10H  CAI  C  CH2   0  -0.446  -4.1366  -0.1031   2.3656
 10H  CAJ  C  CH2   0  -0.428  -4.1792   1.1769   1.5527
 10H  CAO  C  CH2   0  -0.322  -2.9803   1.2446   0.6270
 10H  NAU  N  N     0  -0.569  -2.9508   0.0816  -0.2829
 10H  SAV  S  S     0   1.373  -2.0175   0.3396  -1.6380
 10H  OAC  O  OS    0  -0.641  -2.2120  -0.7608  -2.5648
 10H  OAD  O  OS    0  -0.655  -2.3223   1.6839  -2.1052
 10H  CAR  C  CR6   0  -0.205  -0.3304   0.3258  -1.0980
 10H  CAH  C  CR16  0  -0.237   0.4302  -0.8310  -1.1985
 10H  CAF  C  CR16  0  -0.283   1.7327  -0.8464  -0.7308
 10H  CAG  C  CR16  0  -0.232   0.2159   1.4783  -0.5452
 10H  CAE  C  CR16  0  -0.309   1.5108   1.4581  -0.0625
 10H  CAQ  C  CR6   0   0.389   2.2794   0.2972  -0.1481
 10H  NAT  N  NR5   0  -0.629   3.5912   0.3042   0.3360
 10H  CAN  C  CR15  0   0.039   4.4293   1.4386   0.3428
 10H  CAK  C  CR15  0  -0.371   5.5706   1.1914   0.9751
 10H  CAL  C  CH2   0  -0.584   5.5531  -0.2168   1.4660
 10H  CAP  C  CR5   0   0.525   4.2035  -0.7338   1.0173
 10H  OAB  O  O     0  -0.444   3.7222  -1.8247   1.2201
 10H  H1   H  HCH3  0   0.242  -1.8906  -2.6128  -0.9397
 10H  H2   H  HCH3  0   0.237  -2.8998  -3.3124   0.3024
 10H  H3   H  HCH3  0   0.234  -3.6496  -2.5020  -1.0700
 10H  H4   H  HCH1  0   0.233  -1.9064  -1.1610   1.0641
 10H  H5   H  HCH2  0   0.227  -4.9343  -1.3863   0.8339
 10H  H6   H  HCH2  0   0.243  -3.9115  -2.2150   1.9988
 10H  H7   H  HCH2  0   0.241  -5.0255  -0.2006   2.9916
 10H  H8   H  HCH2  0   0.220  -3.2741  -0.0779   3.0388
 10H  H9   H  HCH2  0   0.229  -5.0990   1.2238   0.9633
 10H  H10  H  HCH2  0   0.246  -4.1610   2.0581   2.1969
 10H  H11  H  HCH2  0   0.279  -3.0250   2.1590   0.0428
 10H  H12  H  HCH2  0   0.230  -2.0620   1.2751   1.2295
 10H  H13  H  HCR6  0   0.290   0.0333  -1.7214  -1.6659
 10H  H14  H  HCR6  0   0.286   2.3185  -1.7448  -0.8472
 10H  H15  H  HCR6  0   0.292  -0.3533   2.3957  -0.4831
 10H  H16  H  HCR6  0   0.290   1.9133   2.3550   0.3881
 10H  H17  H  HCR5  0   0.304   4.1167   2.3371  -0.1656
 10H  H18  H  HCR5  0   0.275   6.3886   1.8836   1.0892
 10H  H19  H  HCH2  0   0.302   6.3495  -0.8320   1.0373
 10H  H20  H  HCH2  0   0.302   5.6410  -0.3075   2.5521

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
 10H  CAL  CAP  single    1.513  0.020  1.513
 10H  CAL  CAK  single    1.491  0.020  1.491
 10H  OAB  CAP  double    1.210  0.020  1.210
 10H  CAP  NAT  single    1.384  0.020  1.384
 10H  CAK  CAN  double    1.328  0.020  1.328
 10H  NAT  CAN  single    1.410  0.020  1.410
 10H  NAT  CAQ  single    1.398  0.020  1.398
 10H  CAA  CAS  single    1.523  0.020  1.523
 10H  CAI  CAM  single    1.518  0.020  1.518
 10H  CAI  CAJ  single    1.517  0.020  1.517
 10H  CAQ  CAE  aromatic  1.395  0.020  1.395
 10H  CAQ  CAF  aromatic  1.395  0.020  1.395
 10H  CAE  CAG  aromatic  1.382  0.020  1.382
 10H  CAM  CAS  single    1.533  0.020  1.533
 10H  CAF  CAH  aromatic  1.384  0.020  1.384
 10H  CAJ  CAO  single    1.516  0.020  1.516
 10H  CAS  NAU  single    1.488  0.020  1.488
 10H  CAO  NAU  single    1.477  0.020  1.477
 10H  CAG  CAR  aromatic  1.390  0.020  1.390
 10H  NAU  SAV  single    1.666  0.020  1.666
 10H  CAH  CAR  aromatic  1.388  0.020  1.388
 10H  CAR  SAV  single    1.771  0.020  1.771
 10H  SAV  OAC  double    1.452  0.020  1.452
 10H  SAV  OAD  double    1.456  0.020  1.456
 10H  CAA  H1   single    0.970  0.020  1.090
 10H  CAA  H2   single    0.970  0.020  1.090
 10H  CAA  H3   single    0.970  0.020  1.090
 10H  CAS  H4   single    0.970  0.020  1.090
 10H  CAM  H5   single    0.970  0.020  1.090
 10H  CAM  H6   single    0.970  0.020  1.090
 10H  CAI  H7   single    0.970  0.020  1.090
 10H  CAI  H8   single    0.970  0.020  1.090
 10H  CAJ  H9   single    0.970  0.020  1.090
 10H  CAJ  H10  single    0.970  0.020  1.090
 10H  CAO  H11  single    0.970  0.020  1.090
 10H  CAO  H12  single    0.970  0.020  1.090
 10H  CAH  H13  single    0.930  0.020  1.080
 10H  CAF  H14  single    0.930  0.020  1.080
 10H  CAG  H15  single    0.930  0.020  1.080
 10H  CAE  H16  single    0.930  0.020  1.080
 10H  CAN  H17  single    0.930  0.020  1.080
 10H  CAK  H18  single    0.930  0.020  1.080
 10H  CAL  H19  single    0.970  0.020  1.090
 10H  CAL  H20  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
 10H  H3   CAA  H2   107.86  3.000
 10H  H3   CAA  H1   108.72  3.000
 10H  H2   CAA  H1   106.79  3.000
 10H  H3   CAA  CAS  111.62  3.000
 10H  H2   CAA  CAS  107.33  3.000
 10H  H1   CAA  CAS  114.21  3.000
 10H  H4   CAS  NAU  108.20  3.000
 10H  H4   CAS  CAM  108.19  3.000
 10H  NAU  CAS  CAM  107.69  3.000
 10H  H4   CAS  CAA  108.58  3.000
 10H  NAU  CAS  CAA  115.97  3.000
 10H  CAM  CAS  CAA  107.97  3.000
 10H  H6   CAM  H5   106.99  3.000
 10H  H6   CAM  CAI  110.28  3.000
 10H  H5   CAM  CAI  109.80  3.000
 10H  H6   CAM  CAS  107.61  3.000
 10H  H5   CAM  CAS  108.30  3.000
 10H  CAI  CAM  CAS  113.63  3.000
 10H  H8   CAI  H7   106.92  3.000
 10H  H8   CAI  CAJ  109.41  3.000
 10H  H7   CAI  CAJ  111.09  3.000
 10H  H8   CAI  CAM  109.71  3.000
 10H  H7   CAI  CAM  110.33  3.000
 10H  CAJ  CAI  CAM  109.34  3.000
 10H  H10  CAJ  H9   107.31  3.000
 10H  H10  CAJ  CAO  108.13  3.000
 10H  H9   CAJ  CAO  109.53  3.000
 10H  H10  CAJ  CAI  111.37  3.000
 10H  H9   CAJ  CAI  110.40  3.000
 10H  CAO  CAJ  CAI  110.04  3.000
 10H  H12  CAO  H11  107.82  3.000
 10H  H12  CAO  NAU  110.06  3.000
 10H  H11  CAO  NAU  109.42  3.000
 10H  H12  CAO  CAJ  109.11  3.000
 10H  H11  CAO  CAJ  109.48  3.000
 10H  NAU  CAO  CAJ  110.90  3.000
 10H  SAV  NAU  CAO  112.98  3.000
 10H  SAV  NAU  CAS  119.79  3.000
 10H  CAO  NAU  CAS  111.66  3.000
 10H  CAR  SAV  OAD  107.73  3.000
 10H  OAD  SAV  OAC  117.85  3.000
 10H  CAR  SAV  OAC  108.44  3.000
 10H  OAD  SAV  NAU  106.67  3.000
 10H  OAC  SAV  NAU  109.08  3.000
 10H  CAR  SAV  NAU  106.53  3.000
 10H  CAG  CAR  CAH  120.29  3.000
 10H  CAH  CAR  SAV  120.42  3.000
 10H  CAG  CAR  SAV  119.28  3.000
 10H  H13  CAH  CAF  118.84  3.000
 10H  H13  CAH  CAR  121.09  3.000
 10H  CAF  CAH  CAR  120.04  3.000
 10H  H14  CAF  CAQ  121.00  3.000
 10H  H14  CAF  CAH  118.94  3.000
 10H  CAQ  CAF  CAH  120.05  3.000
 10H  H15  CAG  CAE  119.04  3.000
 10H  H15  CAG  CAR  121.29  3.000
 10H  CAE  CAG  CAR  119.67  3.000
 10H  H16  CAE  CAQ  120.72  3.000
 10H  H16  CAE  CAG  118.82  3.000
 10H  CAQ  CAE  CAG  120.46  3.000
 10H  NAT  CAQ  CAE  119.44  3.000
 10H  CAE  CAQ  CAF  119.47  3.000
 10H  NAT  CAQ  CAF  121.09  3.000
 10H  CAP  NAT  CAN  109.74  3.000
 10H  CAN  NAT  CAQ  124.27  3.000
 10H  CAP  NAT  CAQ  125.56  3.000
 10H  H17  CAN  CAK  128.94  3.000
 10H  H17  CAN  NAT  119.70  3.000
 10H  CAK  CAN  NAT  111.30  3.000
 10H  H18  CAK  CAL  125.49  3.000
 10H  H18  CAK  CAN  125.68  3.000
 10H  CAL  CAK  CAN  108.81  3.000
 10H  H20  CAL  H19  106.50  3.000
 10H  H20  CAL  CAP  109.75  3.000
 10H  H19  CAL  CAP  109.94  3.000
 10H  H20  CAL  CAK  113.85  3.000
 10H  H19  CAL  CAK  113.17  3.000
 10H  CAP  CAL  CAK  103.62  3.000
 10H  OAB  CAP  CAL  127.83  3.000
 10H  OAB  CAP  NAT  125.65  3.000
 10H  CAL  CAP  NAT  106.51  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
 10H  CONST_01  CAQ  CAE  CAG  CAR    0.00   0.0  0
 10H  CONST_02  CAQ  CAF  CAH  CAR    0.00   0.0  0
 10H  CONST_03  CAE  CAQ  CAF  CAH    0.00   0.0  0
 10H  CONST_04  CAE  CAG  CAR  CAH    0.00   0.0  0
 10H  CONST_05  CAG  CAE  CAQ  CAF    0.00   0.0  0
 10H  CONST_06  CAG  CAR  CAH  CAF    0.00   0.0  0
 10H  CONST_07  NAT  CAQ  CAF  CAH  180.00   0.0  0
 10H  CONST_08  NAT  CAQ  CAE  CAG  180.00   0.0  0
 10H  CONST_09  CAL  CAP  NAT  CAQ  180.00   0.0  0
 10H  CONST_10  CAL  CAP  NAT  CAN    0.00   0.0  0
 10H  CONST_11  CAE  CAG  CAR  SAV  180.00   0.0  0
 10H  CONST_12  CAF  CAH  CAR  SAV  180.00   0.0  0
 10H  CONST_13  OAB  CAP  NAT  CAQ    0.00   0.0  0
 10H  CONST_14  OAB  CAP  NAT  CAN  180.00   0.0  0
 10H  CONST_15  H16  CAE  CAG  CAR  180.00   0.0  0
 10H  CONST_16  H14  CAF  CAH  CAR  180.00   0.0  0
 10H  CONST_17  H15  CAG  CAR  CAH  180.00   0.0  0
 10H  CONST_18  H13  CAH  CAR  CAG  180.00   0.0  0
 10H  Var_01    CAJ  CAI  CAM  CAS   54.84  30.0  1
 10H  Var_02    CAJ  CAO  NAU  CAS  -61.62  30.0  1
 10H  Var_03    CAO  CAJ  CAI  CAM  -54.33  30.0  1
 10H  Var_04    NAU  CAO  CAJ  CAI   58.61  30.0  1
 10H  Var_05    CAP  NAT  CAQ  CAF  -39.69  30.0  2
 10H  Var_06    CAK  CAN  NAT  CAQ  173.95  30.0  1
 10H  Var_07    CAK  CAL  CAP  NAT    0.99  30.0  1
 10H  Var_08    CAL  CAK  CAN  NAT   -0.34  30.0  1
 10H  Var_09    CAP  CAL  CAK  CAN   -0.40  30.0  1
 10H  Var_10    CAR  SAV  NAU  CAS  -62.89  30.0  3
 10H  Var_11    CAG  CAR  SAV  NAU  -82.16  30.0  2

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
 10H  chir_01  CAS  CAA  CAM  NAU  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
 10H  plan-1  CAQ  0.020
 10H  plan-1  NAT  0.020
 10H  plan-1  CAN  0.020
 10H  plan-1  CAL  0.020
 10H  plan-1  CAP  0.020
 10H  plan-1  OAB  0.020
 10H  plan-2  SAV  0.020
 10H  plan-2  CAR  0.020
 10H  plan-2  CAH  0.020
 10H  plan-2  CAF  0.020
 10H  plan-2  CAG  0.020
 10H  plan-2  CAE  0.020
 10H  plan-2  CAQ  0.020
 10H  plan-2  NAT  0.020
 10H  plan-2  H13  0.020
 10H  plan-2  H14  0.020
 10H  plan-2  H15  0.020
 10H  plan-2  H16  0.020

