# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 05:39:01 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: (3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2ccc3ccccc3c2
#
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
 0SL  0SL  '(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid'  ligand  38  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 PERFECT
;

data_comp_0SL
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
 0SL  CAK  C  CR16   0  -0.295   1.9895   0.9446   0.2555
 0SL  CAS  C  CR66   0   0.129   3.0769   0.2742  -0.3465
 0SL  CAI  C  CR16   0  -0.304   4.0018   0.9573  -1.1707
 0SL  CAF  C  CR16   0  -0.254   5.0462   0.2853  -1.7432
 0SL  CAE  C  CR16   0  -0.248   5.2155  -1.0969  -1.5140
 0SL  CAH  C  CR16   0  -0.307   4.3374  -1.7820  -0.7193
 0SL  CAR  C  CR66   0   0.128   3.2451  -1.1161  -0.1176
 0SL  CAJ  C  CR16   0  -0.305   2.3169  -1.7948   0.7062
 0SL  CAG  C  CR16   0  -0.239   1.2652  -1.1348   1.2749
 0SL  CAQ  C  CR6    0  -0.202   1.1086   0.2484   1.0396
 0SL  SAV  S  S      0   1.374  -0.3010   1.0854   1.7152
 0SL  OAB  O  OS     0  -0.655  -0.7548   0.3323   2.8740
 0SL  OAC  O  OS     0  -0.656   0.0405   2.4903   1.8773
 0SL  NAU  N  N      0  -0.565  -1.4889   0.9974   0.5707
 0SL  CAO  C  CH2    0  -0.281  -2.0325  -0.3431   0.2984
 0SL  CAN  C  CH2    0  -0.308  -1.2704   1.7924  -0.6420
 0SL  CAL  C  CH2    0  -0.431  -2.5893   1.9567  -1.3778
 0SL  CAM  C  CH2    0  -0.430  -3.2118   0.6053  -1.6939
 0SL  CAT  C  CH1    0  -0.400  -3.3677  -0.2259  -0.4244
 0SL  CAP  C  C      0   0.440  -3.9936  -1.6117  -0.6983
 0SL  OAD  O  O      0  -0.602  -3.5122  -2.5882  -0.0898
 0SL  OAA  O  OC    -1  -0.609  -4.9490  -1.6357  -1.4980
 0SL  H1   H  HCR6   0   0.282   1.8736   2.0082   0.0871
 0SL  H2   H  HCR6   0   0.263   3.8686   2.0178  -1.3451
 0SL  H3   H  HCR6   0   0.266   5.7491   0.8122  -2.3747
 0SL  H4   H  HCR6   0   0.266   6.0476  -1.6151  -1.9719
 0SL  H5   H  HCR6   0   0.262   4.4702  -2.8422  -0.5421
 0SL  H6   H  HCR6   0   0.268   2.4504  -2.8535   0.8896
 0SL  H7   H  HCR6   0   0.283   0.5690  -1.6676   1.9073
 0SL  H8   H  HCH2   0   0.222  -1.3281  -0.9189  -0.3175
 0SL  H9   H  HCH2   0   0.262  -2.1667  -0.8714   1.2381
 0SL  H10  H  HCH2   0   0.269  -0.8707   2.7674  -0.3724
 0SL  H11  H  HCH2   0   0.228  -0.5422   1.2964  -1.2992
 0SL  H12  H  HCH2   0   0.225  -3.2713   2.5491  -0.7613
 0SL  H13  H  HCH2   0   0.241  -2.4042   2.5240  -2.2923
 0SL  H14  H  HCH2   0   0.235  -4.1799   0.7328  -2.1773
 0SL  H15  H  HCH2   0   0.212  -2.5687   0.0706  -2.4031
 0SL  H16  H  HCH1   0   0.238  -4.0562   0.3114   0.2430

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
 0SL  OAD  CAP  deloc     1.247  0.020  1.247
 0SL  CAM  CAL  single    1.521  0.020  1.521
 0SL  CAM  CAT  single    1.525  0.020  1.525
 0SL  CAL  CAN  single    1.519  0.020  1.519
 0SL  CAP  CAT  single    1.545  0.020  1.545
 0SL  CAP  OAA  deloc     1.246  0.020  1.246
 0SL  CAT  CAO  single    1.523  0.020  1.523
 0SL  CAN  NAU  single    1.466  0.020  1.466
 0SL  CAO  NAU  single    1.472  0.020  1.472
 0SL  CAE  CAH  aromatic  1.368  0.020  1.368
 0SL  CAE  CAF  aromatic  1.411  0.020  1.411
 0SL  NAU  SAV  single    1.652  0.020  1.652
 0SL  CAH  CAR  aromatic  1.414  0.020  1.414
 0SL  CAF  CAI  aromatic  1.367  0.020  1.367
 0SL  CAR  CAJ  aromatic  1.415  0.020  1.415
 0SL  CAR  CAS  aromatic  1.419  0.020  1.419
 0SL  CAI  CAS  aromatic  1.415  0.020  1.415
 0SL  CAJ  CAG  aromatic  1.366  0.020  1.366
 0SL  CAS  CAK  aromatic  1.412  0.020  1.412
 0SL  CAG  CAQ  aromatic  1.412  0.020  1.412
 0SL  CAK  CAQ  aromatic  1.370  0.020  1.370
 0SL  CAQ  SAV  single    1.773  0.020  1.773
 0SL  SAV  OAB  double    1.455  0.020  1.455
 0SL  SAV  OAC  double    1.455  0.020  1.455
 0SL  CAK  H1   single    0.930  0.020  1.080
 0SL  CAI  H2   single    0.930  0.020  1.080
 0SL  CAF  H3   single    0.930  0.020  1.080
 0SL  CAE  H4   single    0.930  0.020  1.080
 0SL  CAH  H5   single    0.930  0.020  1.080
 0SL  CAJ  H6   single    0.930  0.020  1.080
 0SL  CAG  H7   single    0.930  0.020  1.080
 0SL  CAO  H8   single    0.970  0.020  1.090
 0SL  CAO  H9   single    0.970  0.020  1.090
 0SL  CAN  H10  single    0.970  0.020  1.090
 0SL  CAN  H11  single    0.970  0.020  1.090
 0SL  CAL  H12  single    0.970  0.020  1.090
 0SL  CAL  H13  single    0.970  0.020  1.090
 0SL  CAM  H14  single    0.970  0.020  1.090
 0SL  CAM  H15  single    0.970  0.020  1.090
 0SL  CAT  H16  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
 0SL  H1   CAK  CAQ  121.30  3.000
 0SL  H1   CAK  CAS  118.84  3.000
 0SL  CAQ  CAK  CAS  119.87  3.000
 0SL  CAR  CAS  CAI  119.31  3.000
 0SL  CAI  CAS  CAK  121.51  3.000
 0SL  CAR  CAS  CAK  119.18  3.000
 0SL  H2   CAI  CAF  120.51  3.000
 0SL  H2   CAI  CAS  119.09  3.000
 0SL  CAF  CAI  CAS  120.40  3.000
 0SL  H3   CAF  CAE  119.59  3.000
 0SL  H3   CAF  CAI  120.08  3.000
 0SL  CAE  CAF  CAI  120.33  3.000
 0SL  H4   CAE  CAH  119.98  3.000
 0SL  H4   CAE  CAF  119.51  3.000
 0SL  CAH  CAE  CAF  120.51  3.000
 0SL  H5   CAH  CAR  119.09  3.000
 0SL  H5   CAH  CAE  120.43  3.000
 0SL  CAR  CAH  CAE  120.48  3.000
 0SL  CAJ  CAR  CAH  121.93  3.000
 0SL  CAJ  CAR  CAS  119.09  3.000
 0SL  CAH  CAR  CAS  118.98  3.000
 0SL  H6   CAJ  CAG  119.80  3.000
 0SL  H6   CAJ  CAR  119.13  3.000
 0SL  CAG  CAJ  CAR  121.06  3.000
 0SL  H7   CAG  CAQ  120.60  3.000
 0SL  H7   CAG  CAJ  120.09  3.000
 0SL  CAQ  CAG  CAJ  119.31  3.000
 0SL  SAV  CAQ  CAG  119.16  3.000
 0SL  SAV  CAQ  CAK  119.31  3.000
 0SL  CAG  CAQ  CAK  121.48  3.000
 0SL  NAU  SAV  OAC  107.30  3.000
 0SL  OAC  SAV  OAB  118.98  3.000
 0SL  NAU  SAV  OAB  107.46  3.000
 0SL  OAC  SAV  CAQ  108.16  3.000
 0SL  OAB  SAV  CAQ  107.89  3.000
 0SL  NAU  SAV  CAQ  106.41  3.000
 0SL  CAN  NAU  CAO  113.31  3.000
 0SL  CAO  NAU  SAV  116.25  3.000
 0SL  CAN  NAU  SAV  115.91  3.000
 0SL  H9   CAO  H8   108.01  3.000
 0SL  H9   CAO  CAT  109.86  3.000
 0SL  H8   CAO  CAT  109.66  3.000
 0SL  H9   CAO  NAU  109.18  3.000
 0SL  H8   CAO  NAU  110.13  3.000
 0SL  CAT  CAO  NAU  109.97  3.000
 0SL  H11  CAN  H10  108.02  3.000
 0SL  H11  CAN  CAL  109.53  3.000
 0SL  H10  CAN  CAL  110.00  3.000
 0SL  H11  CAN  NAU  110.40  3.000
 0SL  H10  CAN  NAU  109.62  3.000
 0SL  CAL  CAN  NAU  109.26  3.000
 0SL  H13  CAL  H12  107.24  3.000
 0SL  H13  CAL  CAM  110.91  3.000
 0SL  H12  CAL  CAM  110.06  3.000
 0SL  H13  CAL  CAN  108.34  3.000
 0SL  H12  CAL  CAN  109.09  3.000
 0SL  CAM  CAL  CAN  111.09  3.000
 0SL  H15  CAM  H14  106.93  3.000
 0SL  H15  CAM  CAT  109.42  3.000
 0SL  H14  CAM  CAT  110.01  3.000
 0SL  H15  CAM  CAL  109.12  3.000
 0SL  H14  CAM  CAL  110.60  3.000
 0SL  CAT  CAM  CAL  110.67  3.000
 0SL  H16  CAT  CAP  107.00  3.000
 0SL  H16  CAT  CAM  107.64  3.000
 0SL  CAP  CAT  CAM  112.49  3.000
 0SL  H16  CAT  CAO  107.38  3.000
 0SL  CAP  CAT  CAO  111.73  3.000
 0SL  CAM  CAT  CAO  110.33  3.000
 0SL  OAA  CAP  OAD  126.43  3.000
 0SL  OAA  CAP  CAT  116.21  3.000
 0SL  OAD  CAP  CAT  117.35  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
 0SL  CONST_01  CAH  CAR  CAS  CAK  180.00   0.0  0
 0SL  CONST_02  CAJ  CAR  CAS  CAK    0.00   0.0  0
 0SL  CONST_03  CAF  CAI  CAS  CAK  180.00   0.0  0
 0SL  CONST_04  CAJ  CAG  CAQ  CAK    0.00   0.0  0
 0SL  CONST_05  CAE  CAH  CAR  CAS    0.00   0.0  0
 0SL  CONST_06  CAG  CAJ  CAR  CAS    0.00   0.0  0
 0SL  CONST_07  CAE  CAF  CAI  CAS    0.00   0.0  0
 0SL  CONST_08  CAG  CAQ  CAK  CAS    0.00   0.0  0
 0SL  CONST_09  CAH  CAE  CAF  CAI    0.00   0.0  0
 0SL  CONST_10  CAH  CAR  CAS  CAI    0.00   0.0  0
 0SL  CONST_11  CAJ  CAR  CAS  CAI  180.00   0.0  0
 0SL  CONST_12  CAQ  CAK  CAS  CAI  180.00   0.0  0
 0SL  CONST_13  CAR  CAH  CAE  CAF    0.00   0.0  0
 0SL  CONST_14  CAR  CAS  CAI  CAF    0.00   0.0  0
 0SL  CONST_15  CAJ  CAR  CAH  CAE  180.00   0.0  0
 0SL  CONST_16  CAG  CAJ  CAR  CAH  180.00   0.0  0
 0SL  CONST_17  CAQ  CAG  CAJ  CAR    0.00   0.0  0
 0SL  CONST_18  CAQ  CAK  CAS  CAR    0.00   0.0  0
 0SL  CONST_19  SAV  CAQ  CAK  CAS  180.00   0.0  0
 0SL  CONST_20  SAV  CAQ  CAG  CAJ  180.00   0.0  0
 0SL  CONST_21  H2   CAI  CAS  CAK    0.00   0.0  0
 0SL  CONST_22  H7   CAG  CAQ  CAK  180.00   0.0  0
 0SL  CONST_23  H5   CAH  CAR  CAS  180.00   0.0  0
 0SL  CONST_24  H6   CAJ  CAR  CAS  180.00   0.0  0
 0SL  CONST_25  H3   CAF  CAI  CAS  180.00   0.0  0
 0SL  CONST_26  H4   CAE  CAF  CAI  180.00   0.0  0
 0SL  CONST_27  H1   CAK  CAS  CAI    0.00   0.0  0
 0SL  Var_01    CAM  CAL  CAN  NAU  -56.24  30.0  1
 0SL  Var_02    CAL  CAN  NAU  CAO   59.33  30.0  1
 0SL  Var_03    CAT  CAM  CAL  CAN   55.03  30.0  1
 0SL  Var_04    CAT  CAO  NAU  CAN  -59.44  30.0  1
 0SL  Var_05    NAU  SAV  CAQ  CAK   86.89  30.0  2
 0SL  Var_06    CAN  NAU  SAV  CAQ  -69.58  30.0  1

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
 0SL  chir_01  CAT  CAM  CAP  CAO  negativ

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
 0SL  plan-1  CAK  0.020
 0SL  plan-1  CAS  0.020
 0SL  plan-1  CAI  0.020
 0SL  plan-1  CAF  0.020
 0SL  plan-1  CAE  0.020
 0SL  plan-1  CAH  0.020
 0SL  plan-1  CAR  0.020
 0SL  plan-1  CAJ  0.020
 0SL  plan-1  CAG  0.020
 0SL  plan-1  CAQ  0.020
 0SL  plan-1  SAV  0.020
 0SL  plan-1  H1   0.020
 0SL  plan-1  H2   0.020
 0SL  plan-1  H3   0.020
 0SL  plan-1  H4   0.020
 0SL  plan-1  H5   0.020
 0SL  plan-1  H6   0.020
 0SL  plan-1  H7   0.020
 0SL  plan-2  CAT  0.020
 0SL  plan-2  CAP  0.020
 0SL  plan-2  OAD  0.020
 0SL  plan-2  OAA  0.020

