# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 13:48:17 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: ~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2sc(nc2c1)c3cncc(NC(C)=O)c3
#
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
 OPW  OPW  ~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide  ligand  34  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OPW
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
 OPW  CAA  C  CH3   0  -0.439   -9.7138  16.6655  49.0368
 OPW  CAC  C  CR6   0   0.389   -8.3846  15.1012  47.8535
 OPW  CAD  C  CR16  0  -0.340   -8.1018  13.7434  47.6008
 OPW  CAE  C  CR16  0  -0.261   -7.0968  13.3707  46.7366
 OPW  CAF  C  CR56  0  -0.281   -6.3594  14.3720  46.1109
 OPW  CAH  C  CR5   0   0.017   -4.9715  15.9842  44.9323
 OPW  CAJ  C  CR56  0   0.419   -6.6333  15.7239  46.3500
 OPW  CAK  C  CR16  0  -0.462   -7.6531  16.0982  47.2305
 OPW  CAL  C  CR6   0  -0.012   -3.9956  16.6785  44.0952
 OPW  CAM  C  CR16  0  -0.105   -2.9544  16.0092  43.4578
 OPW  CAO  C  CR16  0  -0.097   -2.1460  17.9336  42.5536
 OPW  CAP  C  CR6   0   0.271   -3.1512  18.7044  43.1404
 OPW  CAR  C  C     0   0.485   -4.1942  20.8993  42.5812
 OPW  CAS  C  CH3   0  -0.809   -5.5399  20.2687  42.3424
 OPW  CAU  C  CR16  0  -0.196   -4.0757  18.0610  43.9460
 OPW  NAI  N  N     0  -0.425   -5.8338  16.6012  45.6668
 OPW  NAN  N  N     0  -0.381   -2.0468  16.6258  42.7167
 OPW  NAQ  N  NH1   0  -0.722   -3.1539  20.0879  42.9352
 OPW  OAB  O  O2    0  -0.466   -9.3890  15.3277  48.7176
 OPW  OAT  O  O     0  -0.460   -4.0143  22.0966  42.4582
 OPW  SAG  S  S2    0   0.246   -5.0511  14.2410  44.9902
 OPW  H1   H  HCH3  0   0.262  -10.5260  16.6223  49.7583
 OPW  H2   H  HCH3  0   0.230   -8.8695  17.1941  49.4871
 OPW  H3   H  HCH3  0   0.230  -10.0517  17.2242  48.1599
 OPW  H4   H  HCR6  0   0.273   -8.6911  12.9850  48.1001
 OPW  H5   H  HCR6  0   0.277   -6.8943  12.3238  46.5556
 OPW  H6   H  HCR6  0   0.286   -7.8394  17.1503  47.3963
 OPW  H7   H  HCR6  0   0.268   -2.8377  14.9343  43.5544
 OPW  H8   H  HCR6  0   0.285   -1.3960  18.4131  41.9323
 OPW  H9   H  HCH3  0   0.279   -6.0988  20.8981  41.6537
 OPW  H10  H  HCH3  0   0.265   -5.4848  19.2610  41.9350
 OPW  H11  H  HCH3  0   0.278   -6.1059  20.2220  43.2745
 OPW  H12  H  HCR6  0   0.293   -4.8481  18.6130  44.4638
 OPW  H13  H  HNH1  0   0.406   -2.2522  20.5459  42.9607

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
 OPW  NAN  CAO  aromatic  1.322  0.020  1.322
 OPW  NAN  CAM  aromatic  1.324  0.020  1.324
 OPW  CAO  CAP  aromatic  1.396  0.020  1.396
 OPW  CAS  CAR  single    1.505  0.020  1.505
 OPW  CAR  OAT  double    1.217  0.020  1.217
 OPW  CAR  NAQ  single    1.366  0.020  1.366
 OPW  CAM  CAL  aromatic  1.392  0.020  1.392
 OPW  CAP  NAQ  single    1.399  0.020  1.399
 OPW  CAP  CAU  aromatic  1.385  0.020  1.385
 OPW  CAL  CAU  aromatic  1.393  0.020  1.393
 OPW  CAL  CAH  single    1.461  0.020  1.461
 OPW  CAH  NAI  aromatic  1.290  0.020  1.290
 OPW  CAH  SAG  aromatic  1.746  0.020  1.746
 OPW  NAI  CAJ  aromatic  1.370  0.020  1.370
 OPW  SAG  CAF  aromatic  1.728  0.020  1.728
 OPW  CAJ  CAF  aromatic  1.400  0.020  1.400
 OPW  CAJ  CAK  aromatic  1.398  0.020  1.398
 OPW  CAF  CAE  aromatic  1.392  0.020  1.392
 OPW  CAK  CAC  aromatic  1.385  0.020  1.385
 OPW  CAE  CAD  aromatic  1.377  0.020  1.377
 OPW  CAC  CAD  aromatic  1.410  0.020  1.410
 OPW  CAC  OAB  single    1.344  0.020  1.344
 OPW  CAA  OAB  single    1.413  0.020  1.413
 OPW  CAA  H1   single    0.970  0.020  1.090
 OPW  CAA  H2   single    0.970  0.020  1.090
 OPW  CAA  H3   single    0.970  0.020  1.090
 OPW  CAD  H4   single    0.930  0.020  1.080
 OPW  CAE  H5   single    0.930  0.020  1.080
 OPW  CAK  H6   single    0.930  0.020  1.080
 OPW  CAM  H7   single    0.930  0.020  1.080
 OPW  CAO  H8   single    0.930  0.020  1.080
 OPW  CAS  H9   single    0.970  0.020  1.090
 OPW  CAS  H10  single    0.970  0.020  1.090
 OPW  CAS  H11  single    0.970  0.020  1.090
 OPW  CAU  H12  single    0.930  0.020  1.080
 OPW  NAQ  H13  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
 OPW  H3   CAA  H2   108.78  3.000
 OPW  H3   CAA  H1   108.77  3.000
 OPW  H2   CAA  H1   108.83  3.000
 OPW  H3   CAA  OAB  111.94  3.000
 OPW  H2   CAA  OAB  111.92  3.000
 OPW  H1   CAA  OAB  106.50  3.000
 OPW  OAB  CAC  CAK  124.24  3.000
 OPW  OAB  CAC  CAD  115.31  3.000
 OPW  CAK  CAC  CAD  120.46  3.000
 OPW  H4   CAD  CAE  119.81  3.000
 OPW  H4   CAD  CAC  118.88  3.000
 OPW  CAE  CAD  CAC  121.31  3.000
 OPW  H5   CAE  CAF  121.45  3.000
 OPW  H5   CAE  CAD  120.25  3.000
 OPW  CAF  CAE  CAD  118.30  3.000
 OPW  SAG  CAF  CAJ  109.40  3.000
 OPW  CAJ  CAF  CAE  120.94  3.000
 OPW  SAG  CAF  CAE  129.66  3.000
 OPW  SAG  CAH  NAI  115.36  3.000
 OPW  SAG  CAH  CAL  121.59  3.000
 OPW  NAI  CAH  CAL  123.05  3.000
 OPW  NAI  CAJ  CAK  124.64  3.000
 OPW  CAK  CAJ  CAF  120.58  3.000
 OPW  NAI  CAJ  CAF  114.78  3.000
 OPW  H6   CAK  CAJ  118.86  3.000
 OPW  H6   CAK  CAC  122.72  3.000
 OPW  CAJ  CAK  CAC  118.41  3.000
 OPW  CAU  CAL  CAM  118.11  3.000
 OPW  CAU  CAL  CAH  119.65  3.000
 OPW  CAM  CAL  CAH  122.23  3.000
 OPW  H7   CAM  NAN  115.93  3.000
 OPW  H7   CAM  CAL  121.05  3.000
 OPW  NAN  CAM  CAL  123.03  3.000
 OPW  H8   CAO  NAN  117.12  3.000
 OPW  H8   CAO  CAP  119.61  3.000
 OPW  NAN  CAO  CAP  123.27  3.000
 OPW  NAQ  CAP  CAU  122.93  3.000
 OPW  CAU  CAP  CAO  117.95  3.000
 OPW  NAQ  CAP  CAO  119.07  3.000
 OPW  OAT  CAR  NAQ  119.87  3.000
 OPW  NAQ  CAR  CAS  118.24  3.000
 OPW  OAT  CAR  CAS  121.89  3.000
 OPW  H11  CAS  H10  107.84  3.000
 OPW  H11  CAS  H9   107.40  3.000
 OPW  H10  CAS  H9   108.96  3.000
 OPW  H11  CAS  CAR  110.24  3.000
 OPW  H10  CAS  CAR  113.70  3.000
 OPW  H9   CAS  CAR  108.51  3.000
 OPW  H12  CAU  CAP  121.21  3.000
 OPW  H12  CAU  CAL  119.76  3.000
 OPW  CAP  CAU  CAL  119.02  3.000
 OPW  CAJ  NAI  CAH  111.59  3.000
 OPW  CAO  NAN  CAM  118.58  3.000
 OPW  H13  NAQ  CAR  114.61  3.000
 OPW  H13  NAQ  CAP  116.26  3.000
 OPW  CAR  NAQ  CAP  128.83  3.000
 OPW  CAC  OAB  CAA  118.46  3.000
 OPW  CAH  SAG  CAF   88.87  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
 OPW  CONST_01  NAI  CAJ  CAK  CAC   180.00   0.0  0
 OPW  CONST_02  CAF  CAJ  CAK  CAC     0.00   0.0  0
 OPW  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 OPW  CONST_04  SAG  CAF  CAE  CAD   180.00   0.0  0
 OPW  CONST_05  CAJ  CAF  CAE  CAD     0.00   0.0  0
 OPW  CONST_06  CAJ  CAK  CAC  CAD     0.00   0.0  0
 OPW  CONST_07  CAH  SAG  CAF  CAE   180.00   0.0  0
 OPW  CONST_08  NAI  CAJ  CAF  CAE   180.00   0.0  0
 OPW  CONST_09  CAK  CAJ  CAF  CAE     0.00   0.0  0
 OPW  CONST_10  CAK  CAC  CAD  CAE     0.00   0.0  0
 OPW  CONST_11  CAL  CAH  SAG  CAF   180.00   0.0  0
 OPW  CONST_12  NAI  CAH  SAG  CAF     0.00   0.0  0
 OPW  CONST_13  CAH  NAI  CAJ  CAF     0.00   0.0  0
 OPW  CONST_14  NAN  CAM  CAL  CAH   180.00   0.0  0
 OPW  CONST_15  CAP  CAU  CAL  CAH   180.00   0.0  0
 OPW  CONST_16  CAK  CAJ  NAI  CAH   180.00   0.0  0
 OPW  CONST_17  CAJ  CAF  SAG  CAH     0.00   0.0  0
 OPW  CONST_18  CAL  CAH  NAI  CAJ   180.00   0.0  0
 OPW  CONST_19  SAG  CAH  NAI  CAJ     0.00   0.0  0
 OPW  CONST_20  SAG  CAF  CAJ  CAK   180.00   0.0  0
 OPW  CONST_21  CAO  NAN  CAM  CAL     0.00   0.0  0
 OPW  CONST_22  CAO  CAP  CAU  CAL     0.00   0.0  0
 OPW  CONST_23  CAP  CAO  NAN  CAM     0.00   0.0  0
 OPW  CONST_24  CAP  CAU  CAL  CAM     0.00   0.0  0
 OPW  CONST_25  NAI  CAH  CAL  CAM   180.00   0.0  0
 OPW  CONST_26  SAG  CAH  CAL  CAM     0.00   0.0  0
 OPW  CONST_27  NAN  CAO  CAP  CAU     0.00   0.0  0
 OPW  CONST_28  NAN  CAM  CAL  CAU     0.00   0.0  0
 OPW  CONST_29  NAI  CAH  CAL  CAU     0.00   0.0  0
 OPW  CONST_30  SAG  CAH  CAL  CAU   180.00   0.0  0
 OPW  CONST_31  SAG  CAF  CAJ  NAI     0.00   0.0  0
 OPW  CONST_32  OAB  CAC  CAD  CAE   180.00   0.0  0
 OPW  CONST_33  OAB  CAC  CAK  CAJ   180.00   0.0  0
 OPW  CONST_34  NAQ  CAP  CAU  CAL   180.00   0.0  0
 OPW  CONST_35  NAQ  CAP  CAO  NAN   180.00   0.0  0
 OPW  CONST_36  H5   CAE  CAD  CAC   180.00   0.0  0
 OPW  CONST_37  H6   CAK  CAC  CAD   180.00   0.0  0
 OPW  CONST_38  H4   CAD  CAE  CAF   180.00   0.0  0
 OPW  CONST_39  H7   CAM  CAL  CAH     0.00   0.0  0
 OPW  CONST_40  H12  CAU  CAL  CAH     0.00   0.0  0
 OPW  CONST_41  H8   CAO  NAN  CAM   180.00   0.0  0
 OPW  CONST_45  CAS  CAR  NAQ  CAP     0.00   0.0  0
 OPW  CONST_46  OAT  CAR  NAQ  CAP   180.00   0.0  0
 OPW  Var_01    CAK  CAC  OAB  CAA    -1.15  30.0  2
 OPW  Var_02    H1   CAA  OAB  CAC  -178.75  30.0  3
 OPW  Var_03    H9   CAS  CAR  NAQ  -153.72  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
 OPW  plan-1  CAH  0.020
 OPW  plan-1  CAL  0.020
 OPW  plan-1  CAM  0.020
 OPW  plan-1  CAO  0.020
 OPW  plan-1  CAP  0.020
 OPW  plan-1  CAU  0.020
 OPW  plan-1  NAN  0.020
 OPW  plan-1  NAQ  0.020
 OPW  plan-1  H7   0.020
 OPW  plan-1  H8   0.020
 OPW  plan-1  H12  0.020
 OPW  plan-2  CAC  0.020
 OPW  plan-2  CAD  0.020
 OPW  plan-2  CAE  0.020
 OPW  plan-2  CAF  0.020
 OPW  plan-2  CAH  0.020
 OPW  plan-2  CAJ  0.020
 OPW  plan-2  CAK  0.020
 OPW  plan-2  CAL  0.020
 OPW  plan-2  NAI  0.020
 OPW  plan-2  OAB  0.020
 OPW  plan-2  SAG  0.020
 OPW  plan-2  H4   0.020
 OPW  plan-2  H5   0.020
 OPW  plan-2  H6   0.020
 OPW  plan-3  CAP  0.020
 OPW  plan-3  CAR  0.020
 OPW  plan-3  CAS  0.020
 OPW  plan-3  NAQ  0.020
 OPW  plan-3  OAT  0.020
 OPW  plan-3  H13  0.020

