# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:27:12 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3
#
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
 BNK  BNK  2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide  ligand  37  22  .  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_BNK
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
 BNK  CAK  C   CH2   0  -0.447   4.1070  -2.4867   0.0694
 BNK  CAI  C   CH2   0  -0.450   4.3528  -2.8397   1.5343
 BNK  CAJ  C   CH2   0  -0.442   3.9400  -1.5666   2.2674
 BNK  CAL  C   CH2   0  -0.458   2.6534  -1.1620   1.5497
 BNK  CAU  C   CH1   0  -0.092   2.8692  -1.5634   0.0713
 BNK  NAM  N   NC1   0  -0.730   3.0874  -0.4334  -0.8343
 BNK  SAV  S   S     0   1.382   1.8809   0.1749  -1.7436
 BNK  OAB  O   OS    0  -0.647   2.4263   1.3009  -2.4771
 BNK  OAC  O   OS    0  -0.645   1.2737  -0.9311  -2.4637
 BNK  CAS  C   CR6   0  -0.106   0.6176   0.7886  -0.6368
 BNK  CAH  C   CR16  0  -0.325  -0.6241   0.1770  -0.6645
 BNK  CAP  C   CR6   0  -0.052   0.8498   1.8444   0.2426
 BNK  CL   CL  CL    0  -0.081   2.3884   2.6144   0.3490
 BNK  CAE  C   CR16  0  -0.179  -0.1614   2.2758   1.0828
 BNK  CAF  C   CR16  0  -0.300  -1.4047   1.6683   1.0402
 BNK  CAQ  C   CR6   0   0.112  -1.6545   0.6142   0.1648
 BNK  CAR  C   CR5   0   0.502  -2.9674  -0.0226   0.0870
 BNK  CAG  C   CR15  0  -0.598  -3.5064  -0.6274  -0.9864
 BNK  SAO  S   S2    0   0.125  -5.1058  -1.2088  -0.6570
 BNK  CAT  C   CR5   0   0.359  -5.0363  -0.6019   1.0119
 BNK  OAA  O   O     0  -0.443  -5.9156  -0.7125   1.8341
 BNK  NAN  N   NR15  0  -0.697  -3.8219  -0.0115   1.1746
 BNK  H1   H   HCH2  0   0.239   4.9652  -1.9356  -0.3229
 BNK  H2   H   HCH2  0   0.249   3.9660  -3.3548  -0.5743
 BNK  H3   H   HCH2  0   0.225   3.7153  -3.6719   1.8456
 BNK  H4   H   HCH2  0   0.239   5.3862  -3.1320   1.7239
 BNK  H5   H   HCH2  0   0.239   3.8009  -1.7058   3.3398
 BNK  H6   H   HCH2  0   0.223   4.7065  -0.7980   2.1331
 BNK  H7   H   HCH2  0   0.245   1.8099  -1.7249   1.9535
 BNK  H8   H   HCH2  0   0.236   2.4127  -0.1051   1.6685
 BNK  H9   H   HCH1  0   0.278   2.0003  -2.1036  -0.3032
 BNK  H10  H   HNC1  0   0.409   3.7477   0.2680  -0.5181
 BNK  H11  H   HCR6  0   0.294  -0.7861  -0.6599  -1.3296
 BNK  H12  H   HCR6  0   0.302   0.0147   3.0933   1.7677
 BNK  H13  H   HCR6  0   0.283  -2.1802   2.0472   1.6928
 BNK  H14  H   HCR5  0   0.315  -3.0686  -0.7306  -1.9660
 BNK  H15  H   HNR5  0   0.434  -3.5538   0.3323   2.0864

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
 BNK  OAB  SAV  double    1.450  0.020  1.450
 BNK  CAK  CAU  single    1.544  0.020  1.544
 BNK  CAK  CAI  single    1.527  0.020  1.527
 BNK  OAC  SAV  double    1.453  0.020  1.453
 BNK  NAM  SAV  single    1.629  0.020  1.629
 BNK  NAM  CAU  single    1.465  0.020  1.465
 BNK  SAV  CAS  single    1.788  0.020  1.788
 BNK  CAU  CAL  single    1.547  0.020  1.547
 BNK  CAI  CAJ  single    1.526  0.020  1.526
 BNK  CAL  CAJ  single    1.528  0.020  1.528
 BNK  CL   CAP  single    1.724  0.020  1.724
 BNK  CAS  CAP  aromatic  1.394  0.020  1.394
 BNK  CAS  CAH  aromatic  1.384  0.020  1.384
 BNK  CAP  CAE  aromatic  1.384  0.020  1.384
 BNK  CAH  CAQ  aromatic  1.393  0.020  1.393
 BNK  CAE  CAF  aromatic  1.384  0.020  1.384
 BNK  CAQ  CAF  aromatic  1.393  0.020  1.393
 BNK  CAQ  CAR  single    1.461  0.020  1.461
 BNK  NAN  CAR  single    1.383  0.020  1.383
 BNK  NAN  CAT  single    1.360  0.020  1.360
 BNK  CAR  CAG  double    1.345  0.020  1.345
 BNK  OAA  CAT  double    1.209  0.020  1.209
 BNK  CAT  SAO  single    1.777  0.020  1.777
 BNK  CAG  SAO  single    1.733  0.020  1.733
 BNK  CAK  H1   single    0.970  0.020  1.090
 BNK  CAK  H2   single    0.970  0.020  1.090
 BNK  CAI  H3   single    0.970  0.020  1.090
 BNK  CAI  H4   single    0.970  0.020  1.090
 BNK  CAJ  H5   single    0.970  0.020  1.090
 BNK  CAJ  H6   single    0.970  0.020  1.090
 BNK  CAL  H7   single    0.970  0.020  1.090
 BNK  CAL  H8   single    0.970  0.020  1.090
 BNK  CAU  H9   single    0.970  0.020  1.090
 BNK  NAM  H10  single    0.890  0.020  1.040
 BNK  CAH  H11  single    0.930  0.020  1.080
 BNK  CAE  H12  single    0.930  0.020  1.080
 BNK  CAF  H13  single    0.930  0.020  1.080
 BNK  CAG  H14  single    0.930  0.020  1.080
 BNK  NAN  H15  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
 BNK  H2   CAK  H1   106.93  3.000
 BNK  H2   CAK  CAU  111.92  3.000
 BNK  H1   CAK  CAU  109.18  3.000
 BNK  H2   CAK  CAI  113.79  3.000
 BNK  H1   CAK  CAI  109.55  3.000
 BNK  CAU  CAK  CAI  105.43  3.000
 BNK  H4   CAI  H3   107.40  3.000
 BNK  H4   CAI  CAJ  113.36  3.000
 BNK  H3   CAI  CAJ  109.90  3.000
 BNK  H4   CAI  CAK  112.42  3.000
 BNK  H3   CAI  CAK  110.81  3.000
 BNK  CAJ  CAI  CAK  102.97  3.000
 BNK  H6   CAJ  H5   107.45  3.000
 BNK  H6   CAJ  CAL  110.27  3.000
 BNK  H5   CAJ  CAL  112.86  3.000
 BNK  H6   CAJ  CAI  109.74  3.000
 BNK  H5   CAJ  CAI  113.60  3.000
 BNK  CAL  CAJ  CAI  102.89  3.000
 BNK  H8   CAL  H7   106.79  3.000
 BNK  H8   CAL  CAU  112.73  3.000
 BNK  H7   CAL  CAU  109.12  3.000
 BNK  H8   CAL  CAJ  113.04  3.000
 BNK  H7   CAL  CAJ  109.91  3.000
 BNK  CAU  CAL  CAJ  105.23  3.000
 BNK  H9   CAU  NAM  106.78  3.000
 BNK  H9   CAU  CAL  110.24  3.000
 BNK  NAM  CAU  CAL  114.30  3.000
 BNK  H9   CAU  CAK  110.02  3.000
 BNK  CAL  CAU  CAK  105.55  3.000
 BNK  NAM  CAU  CAK  109.95  3.000
 BNK  H10  NAM  SAV  113.47  3.000
 BNK  H10  NAM  CAU  115.97  3.000
 BNK  SAV  NAM  CAU  121.54  3.000
 BNK  CAS  SAV  OAC  105.83  3.000
 BNK  CAS  SAV  OAB  108.20  3.000
 BNK  OAC  SAV  OAB  119.83  3.000
 BNK  CAS  SAV  NAM  107.82  3.000
 BNK  OAC  SAV  NAM  107.58  3.000
 BNK  OAB  SAV  NAM  107.08  3.000
 BNK  CAP  CAS  CAH  119.79  3.000
 BNK  CAH  CAS  SAV  118.01  3.000
 BNK  CAP  CAS  SAV  122.20  3.000
 BNK  H11  CAH  CAQ  119.88  3.000
 BNK  H11  CAH  CAS  119.26  3.000
 BNK  CAQ  CAH  CAS  120.85  3.000
 BNK  CAE  CAP  CL   118.40  3.000
 BNK  CAE  CAP  CAS  119.84  3.000
 BNK  CL   CAP  CAS  121.74  3.000
 BNK  H12  CAE  CAF  119.85  3.000
 BNK  H12  CAE  CAP  120.09  3.000
 BNK  CAF  CAE  CAP  120.05  3.000
 BNK  H13  CAF  CAQ  121.04  3.000
 BNK  H13  CAF  CAE  118.12  3.000
 BNK  CAQ  CAF  CAE  120.83  3.000
 BNK  CAR  CAQ  CAF  121.63  3.000
 BNK  CAR  CAQ  CAH  119.74  3.000
 BNK  CAF  CAQ  CAH  118.62  3.000
 BNK  NAN  CAR  CAG  112.56  3.000
 BNK  CAG  CAR  CAQ  126.77  3.000
 BNK  NAN  CAR  CAQ  120.64  3.000
 BNK  H14  CAG  SAO  121.02  3.000
 BNK  H14  CAG  CAR  127.28  3.000
 BNK  SAO  CAG  CAR  111.65  3.000
 BNK  CAT  SAO  CAG   91.59  3.000
 BNK  NAN  CAT  OAA  127.43  3.000
 BNK  OAA  CAT  SAO  125.38  3.000
 BNK  NAN  CAT  SAO  107.19  3.000
 BNK  H15  NAN  CAT  119.50  3.000
 BNK  H15  NAN  CAR  123.25  3.000
 BNK  CAT  NAN  CAR  117.00  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
 BNK  CONST_01  CAF  CAE  CAP  CAS    0.00   0.0  0
 BNK  CONST_02  CAF  CAQ  CAH  CAS    0.00   0.0  0
 BNK  CONST_03  CAE  CAP  CAS  CAH    0.00   0.0  0
 BNK  CONST_04  CAE  CAF  CAQ  CAH    0.00   0.0  0
 BNK  CONST_05  CAQ  CAH  CAS  CAP    0.00   0.0  0
 BNK  CONST_06  CAQ  CAF  CAE  CAP    0.00   0.0  0
 BNK  CONST_07  CAR  CAQ  CAH  CAS  180.00   0.0  0
 BNK  CONST_08  CAR  CAQ  CAF  CAE  180.00   0.0  0
 BNK  CONST_09  CAE  CAP  CAS  SAV  180.00   0.0  0
 BNK  CONST_10  CAQ  CAH  CAS  SAV  180.00   0.0  0
 BNK  CONST_11  CL   CAP  CAS  CAH  180.00   0.0  0
 BNK  CONST_12  CAF  CAE  CAP  CL   180.00   0.0  0
 BNK  CONST_13  H12  CAE  CAP  CAS  180.00   0.0  0
 BNK  CONST_14  H13  CAF  CAQ  CAH  180.00   0.0  0
 BNK  CONST_15  H11  CAH  CAS  CAP  180.00   0.0  0
 BNK  Var_01    CAL  CAJ  CAI  CAK   42.74  30.0  1
 BNK  Var_02    CAU  CAL  CAJ  CAI  -34.85  30.0  1
 BNK  Var_03    CAU  CAK  CAI  CAJ  -34.30  30.0  1
 BNK  Var_04    NAN  CAR  CAQ  CAH  154.59  30.0  2
 BNK  Var_05    CAS  SAV  NAM  CAU   61.81  30.0  3
 BNK  Var_06    CAP  CAS  SAV  NAM   63.79  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
 BNK  chir_01  CAU  CAK  NAM  CAL  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
 BNK  plan-1  CAQ  0.020
 BNK  plan-1  CAR  0.020
 BNK  plan-1  CAG  0.020
 BNK  plan-1  SAO  0.020
 BNK  plan-1  CAT  0.020
 BNK  plan-1  OAA  0.020
 BNK  plan-1  NAN  0.020
 BNK  plan-1  H14  0.020
 BNK  plan-1  H15  0.020
 BNK  plan-2  SAV  0.020
 BNK  plan-2  CAS  0.020
 BNK  plan-2  CAH  0.020
 BNK  plan-2  CAP  0.020
 BNK  plan-2  CL   0.020
 BNK  plan-2  CAE  0.020
 BNK  plan-2  CAF  0.020
 BNK  plan-2  CAQ  0.020
 BNK  plan-2  CAR  0.020
 BNK  plan-2  H11  0.020
 BNK  plan-2  H12  0.020
 BNK  plan-2  H13  0.020

