# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:02:43 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3
#
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
 BNJ  BNJ  N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide  ligand  37  21  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BNJ
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
 BNJ  CAK  C  CH2   0  -0.449  -2.6142  -1.7294  -0.0429
 BNJ  CAI  C  CH2   0  -0.444  -3.4470  -3.0061  -0.2855
 BNJ  CAJ  C  CH2   0  -0.456  -4.8605  -2.5232  -0.6519
 BNJ  CAL  C  CH2   0  -0.437  -4.6423  -1.1300  -1.2255
 BNJ  CAT  C  CH1   0  -0.092  -3.5740  -0.5516  -0.3009
 BNJ  NAM  N  NC1   0  -0.733  -2.9697   0.6414  -0.8845
 BNJ  SAU  S  S     0   1.375  -2.2613   1.7866   0.0466
 BNJ  OAB  O  OS    0  -0.657  -1.7370   2.7816  -0.8744
 BNJ  OAC  O  OS    0  -0.653  -3.2176   2.1722   1.0704
 BNJ  CAQ  C  CR6   0  -0.172  -0.8832   1.0231   0.8689
 BNJ  CAH  C  CR16  0  -0.299   0.2762   0.8034   0.1428
 BNJ  CAF  C  CR16  0  -0.244  -1.0075   0.6008   2.1844
 BNJ  CAD  C  CR16  0  -0.227   0.0582  -0.0640   2.7720
 BNJ  CAE  C  CR16  0  -0.283   1.2234  -0.2947   2.0592
 BNJ  CAP  C  CR6   0   0.086   1.3472   0.1441   0.7398
 BNJ  CAR  C  CR5   0   0.493   2.5852  -0.0556  -0.0144
 BNJ  CAG  C  CR15  0  -0.598   3.0913   0.7573  -0.9576
 BNJ  SAO  S  S2    0   0.121   4.6025   0.1642  -1.5689
 BNJ  CAS  C  CR5   0   0.359   4.5382  -1.2489  -0.4938
 BNJ  OAA  O  O     0  -0.445   5.3667  -2.1285  -0.4450
 BNJ  NAN  N  NR15  0  -0.691   3.3935  -1.1497   0.2339
 BNJ  H1   H  HCH2  0   0.245  -2.1898  -1.6938   0.9601
 BNJ  H2   H  HCH2  0   0.235  -1.7744  -1.6772  -0.7403
 BNJ  H3   H  HCH2  0   0.232  -3.0203  -3.5812  -1.1084
 BNJ  H4   H  HCH2  0   0.235  -3.4569  -3.6633   0.5837
 BNJ  H5   H  HCH2  0   0.239  -5.3655  -3.1921  -1.3489
 BNJ  H6   H  HCH2  0   0.226  -5.4861  -2.4605   0.2420
 BNJ  H7   H  HCH2  0   0.228  -4.2479  -1.1977  -2.2448
 BNJ  H8   H  HCH2  0   0.247  -5.5425  -0.5157  -1.2570
 BNJ  H9   H  HCH1  0   0.269  -4.0545  -0.2500   0.6320
 BNJ  H10  H  HNC1  0   0.409  -2.4602   0.4730  -1.7462
 BNJ  H11  H  HCR6  0   0.288   0.3542   1.1262  -0.8877
 BNJ  H12  H  HCR6  0   0.291  -1.9135   0.7771   2.7473
 BNJ  H13  H  HCR6  0   0.281  -0.0193  -0.3993   3.7971
 BNJ  H14  H  HCR6  0   0.275   2.0455  -0.7998   2.5494
 BNJ  H15  H  HCR5  0   0.314   2.6782   1.6925  -1.2986
 BNJ  H16  H  HNR5  0   0.433   3.1364  -1.8973   0.8640

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
 BNJ  CAL  CAJ  single    1.522  0.020  1.522
 BNJ  CAL  CAT  single    1.527  0.020  1.527
 BNJ  OAC  SAU  double    1.453  0.020  1.453
 BNJ  NAM  CAT  single    1.459  0.020  1.459
 BNJ  NAM  SAU  single    1.637  0.020  1.637
 BNJ  CAJ  CAI  single    1.538  0.020  1.538
 BNJ  OAB  SAU  double    1.454  0.020  1.454
 BNJ  CAT  CAK  single    1.541  0.020  1.541
 BNJ  SAU  CAQ  single    1.777  0.020  1.777
 BNJ  CAI  CAK  single    1.543  0.020  1.543
 BNJ  CAQ  CAH  aromatic  1.385  0.020  1.385
 BNJ  CAQ  CAF  aromatic  1.387  0.020  1.387
 BNJ  CAH  CAP  aromatic  1.392  0.020  1.392
 BNJ  CAF  CAD  aromatic  1.387  0.020  1.387
 BNJ  CAP  CAR  single    1.463  0.020  1.463
 BNJ  CAP  CAE  aromatic  1.396  0.020  1.396
 BNJ  NAN  CAR  single    1.383  0.020  1.383
 BNJ  NAN  CAS  single    1.360  0.020  1.360
 BNJ  OAA  CAS  double    1.209  0.020  1.209
 BNJ  CAD  CAE  aromatic  1.385  0.020  1.385
 BNJ  CAR  CAG  double    1.344  0.020  1.344
 BNJ  CAS  SAO  single    1.777  0.020  1.777
 BNJ  CAG  SAO  single    1.735  0.020  1.735
 BNJ  CAK  H1   single    0.970  0.020  1.090
 BNJ  CAK  H2   single    0.970  0.020  1.090
 BNJ  CAI  H3   single    0.970  0.020  1.090
 BNJ  CAI  H4   single    0.970  0.020  1.090
 BNJ  CAJ  H5   single    0.970  0.020  1.090
 BNJ  CAJ  H6   single    0.970  0.020  1.090
 BNJ  CAL  H7   single    0.970  0.020  1.090
 BNJ  CAL  H8   single    0.970  0.020  1.090
 BNJ  CAT  H9   single    0.970  0.020  1.090
 BNJ  NAM  H10  single    0.890  0.020  1.040
 BNJ  CAH  H11  single    0.930  0.020  1.080
 BNJ  CAF  H12  single    0.930  0.020  1.080
 BNJ  CAD  H13  single    0.930  0.020  1.080
 BNJ  CAE  H14  single    0.930  0.020  1.080
 BNJ  CAG  H15  single    0.930  0.020  1.080
 BNJ  NAN  H16  single    0.860  0.020  1.020

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
 BNJ  H2   CAK  H1   106.65  3.000
 BNJ  H2   CAK  CAT  109.59  3.000
 BNJ  H1   CAK  CAT  111.82  3.000
 BNJ  H2   CAK  CAI  110.73  3.000
 BNJ  H1   CAK  CAI  112.45  3.000
 BNJ  CAT  CAK  CAI  105.65  3.000
 BNJ  H4   CAI  H3   106.70  3.000
 BNJ  H4   CAI  CAJ  111.78  3.000
 BNJ  H3   CAI  CAJ  110.20  3.000
 BNJ  H4   CAI  CAK  112.24  3.000
 BNJ  H3   CAI  CAK  110.09  3.000
 BNJ  CAJ  CAI  CAK  105.88  3.000
 BNJ  H6   CAJ  H5   107.04  3.000
 BNJ  H6   CAJ  CAL  109.74  3.000
 BNJ  H5   CAJ  CAL  112.78  3.000
 BNJ  H6   CAJ  CAI  110.44  3.000
 BNJ  H5   CAJ  CAI  112.67  3.000
 BNJ  CAL  CAJ  CAI  104.20  3.000
 BNJ  H8   CAL  H7   107.77  3.000
 BNJ  H8   CAL  CAT  112.45  3.000
 BNJ  H7   CAL  CAT  109.58  3.000
 BNJ  H8   CAL  CAJ  114.09  3.000
 BNJ  H7   CAL  CAJ  110.23  3.000
 BNJ  CAT  CAL  CAJ  102.64  3.000
 BNJ  H9   CAT  NAM  107.34  3.000
 BNJ  H9   CAT  CAL  108.31  3.000
 BNJ  NAM  CAT  CAL  110.94  3.000
 BNJ  H9   CAT  CAK  110.01  3.000
 BNJ  NAM  CAT  CAK  115.72  3.000
 BNJ  CAL  CAT  CAK  104.34  3.000
 BNJ  H10  NAM  SAU  112.44  3.000
 BNJ  H10  NAM  CAT  114.31  3.000
 BNJ  SAU  NAM  CAT  121.58  3.000
 BNJ  CAQ  SAU  OAC  107.36  3.000
 BNJ  CAQ  SAU  OAB  107.91  3.000
 BNJ  OAC  SAU  OAB  120.14  3.000
 BNJ  CAQ  SAU  NAM  107.35  3.000
 BNJ  OAB  SAU  NAM  105.93  3.000
 BNJ  OAC  SAU  NAM  107.55  3.000
 BNJ  CAF  CAQ  CAH  121.58  3.000
 BNJ  CAF  CAQ  SAU  120.00  3.000
 BNJ  CAH  CAQ  SAU  118.33  3.000
 BNJ  H11  CAH  CAP  119.59  3.000
 BNJ  H11  CAH  CAQ  120.79  3.000
 BNJ  CAP  CAH  CAQ  119.62  3.000
 BNJ  H12  CAF  CAD  120.10  3.000
 BNJ  H12  CAF  CAQ  121.28  3.000
 BNJ  CAD  CAF  CAQ  118.61  3.000
 BNJ  H13  CAD  CAE  119.77  3.000
 BNJ  H13  CAD  CAF  119.69  3.000
 BNJ  CAE  CAD  CAF  120.54  3.000
 BNJ  H14  CAE  CAP  120.49  3.000
 BNJ  H14  CAE  CAD  118.92  3.000
 BNJ  CAP  CAE  CAD  120.57  3.000
 BNJ  CAR  CAP  CAE  121.28  3.000
 BNJ  CAE  CAP  CAH  119.07  3.000
 BNJ  CAR  CAP  CAH  119.64  3.000
 BNJ  NAN  CAR  CAG  112.61  3.000
 BNJ  CAG  CAR  CAP  126.70  3.000
 BNJ  NAN  CAR  CAP  120.67  3.000
 BNJ  H15  CAG  SAO  121.27  3.000
 BNJ  H15  CAG  CAR  127.05  3.000
 BNJ  SAO  CAG  CAR  111.63  3.000
 BNJ  CAS  SAO  CAG   91.55  3.000
 BNJ  NAN  CAS  OAA  127.45  3.000
 BNJ  OAA  CAS  SAO  125.31  3.000
 BNJ  NAN  CAS  SAO  107.23  3.000
 BNJ  H16  NAN  CAS  119.58  3.000
 BNJ  H16  NAN  CAR  123.25  3.000
 BNJ  CAS  NAN  CAR  116.98  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
 BNJ  CONST_01  CAE  CAP  CAH  CAQ     0.00   0.0  0
 BNJ  CONST_02  CAE  CAD  CAF  CAQ     0.00   0.0  0
 BNJ  CONST_03  CAD  CAF  CAQ  CAH     0.00   0.0  0
 BNJ  CONST_04  CAD  CAE  CAP  CAH     0.00   0.0  0
 BNJ  CONST_05  CAP  CAH  CAQ  CAF     0.00   0.0  0
 BNJ  CONST_06  CAP  CAE  CAD  CAF     0.00   0.0  0
 BNJ  CONST_07  CAR  CAP  CAH  CAQ   180.00   0.0  0
 BNJ  CONST_08  CAR  CAP  CAE  CAD   180.00   0.0  0
 BNJ  CONST_09  CAP  CAH  CAQ  SAU   180.00   0.0  0
 BNJ  CONST_10  CAD  CAF  CAQ  SAU   180.00   0.0  0
 BNJ  CONST_11  H13  CAD  CAF  CAQ   180.00   0.0  0
 BNJ  CONST_12  H12  CAF  CAQ  CAH   180.00   0.0  0
 BNJ  CONST_13  H14  CAE  CAP  CAH   180.00   0.0  0
 BNJ  CONST_14  H11  CAH  CAQ  CAF   180.00   0.0  0
 BNJ  Var_01    CAL  CAJ  CAI  CAK    25.41  30.0  1
 BNJ  Var_02    CAT  CAL  CAJ  CAI   -40.23  30.0  1
 BNJ  Var_03    CAT  CAK  CAI  CAJ    -0.88  30.0  1
 BNJ  Var_04    NAN  CAR  CAP  CAH  -150.27  30.0  2
 BNJ  Var_05    CAQ  SAU  NAM  CAT    62.83  30.0  3
 BNJ  Var_06    CAH  CAQ  SAU  NAM    77.04  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
 BNJ  chir_01  CAT  CAL  NAM  CAK  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
 BNJ  plan-1  CAP  0.020
 BNJ  plan-1  CAR  0.020
 BNJ  plan-1  CAG  0.020
 BNJ  plan-1  SAO  0.020
 BNJ  plan-1  CAS  0.020
 BNJ  plan-1  OAA  0.020
 BNJ  plan-1  NAN  0.020
 BNJ  plan-1  H15  0.020
 BNJ  plan-1  H16  0.020
 BNJ  plan-2  SAU  0.020
 BNJ  plan-2  CAQ  0.020
 BNJ  plan-2  CAH  0.020
 BNJ  plan-2  CAF  0.020
 BNJ  plan-2  CAD  0.020
 BNJ  plan-2  CAE  0.020
 BNJ  plan-2  CAP  0.020
 BNJ  plan-2  CAR  0.020
 BNJ  plan-2  H11  0.020
 BNJ  plan-2  H12  0.020
 BNJ  plan-2  H13  0.020
 BNJ  plan-2  H14  0.020

