# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:10:05 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4
#
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
 36P  36P  2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone  ligand  33  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_36P
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
 36P  CAO   C  CH2   0  -0.283   1.3279  -1.2502  -0.5248
 36P  CAS   C  CH2   0  -0.493   2.4950  -2.1476  -0.9446
 36P  CAN   C  CR56  0  -0.025   3.6744  -1.4853  -0.3001
 36P  CAM   C  CR16  0  -0.322   4.9566  -1.9621  -0.1105
 36P  CAL   C  CR16  0  -0.261   5.9033  -1.1403   0.4952
 36P  CAB   C  CR16  0  -0.264   5.5515   0.1409   0.8981
 36P  CAC   C  CR16  0  -0.292   4.2638   0.6350   0.7085
 36P  CAD   C  CR56  0   0.413   3.3296  -0.1969   0.1044
 36P  NAE   N  NR5   0  -0.598   1.9657   0.0295  -0.1606
 36P  CAF   C  C     0   0.497   1.3944   1.2556  -0.2108
 36P  OAA   O  O     0  -0.466   2.0371   2.2912  -0.1201
 36P  CAG   C  CR5   0   0.205  -0.0810   1.3317  -0.3826
 36P  NAH   N  N     0  -0.396  -0.9319   0.3830   0.0931
 36P  CAP   C  CR15  0  -0.513  -0.6774   2.4083  -0.9704
 36P  SAQ   S  S2    0   0.274  -2.3688   2.2121  -0.9456
 36P  CAI   C  CR5   0   0.020  -2.1701   0.6982  -0.1219
 36P  CAJ   C  CR5   0   0.154  -3.3049  -0.1175   0.2733
 36P  CAK   C  CR15  0  -0.224  -4.6756   0.2446   0.1041
 36P  CAR   C  CR15  0  -0.461  -5.5247  -0.7098   0.5644
 36P  SAU   S  S2    0   0.258  -4.6755  -2.0538   1.2056
 36P  CAT   C  CR15  0  -0.520  -3.1651  -1.3459   0.8615
 36P  HAO1  H  HCH2  0   0.267   0.6027  -1.1100  -1.3207
 36P  HAS1  H  HCH2  0   0.269   2.3462  -3.1758  -0.6170
 36P  HAO2  H  HCH2  0   0.262   0.8082  -1.6610   0.3400
 36P  HAS2  H  HCH2  0   0.265   2.6131  -2.1643  -2.0311
 36P  HAM   H  HCR6  0   0.254   5.2194  -2.9624  -0.4313
 36P  HAL   H  HCR6  0   0.254   6.9117  -1.4993   0.6537
 36P  HAB   H  HCR6  0   0.257   6.2893   0.7749   1.3728
 36P  HAC   H  HCR6  0   0.270   4.0173   1.6316   1.0363
 36P  HAP   H  HCR5  0   0.320  -0.2138   3.2780  -1.4071
 36P  HAK   H  HCR5  0   0.273  -5.0172   1.1718  -0.3356
 36P  HAT   H  HCR5  0   0.300  -2.2449  -1.8572   1.0987
 36P  HAR   H  HCR5  0   0.306  -6.6033  -0.6928   0.5619

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
 36P  CAO  CAS   single    1.531  0.020  1.531
 36P  CAO  NAE   single    1.476  0.020  1.476
 36P  CAS  CAN   single    1.498  0.020  1.498
 36P  CAN  CAM   aromatic  1.381  0.020  1.381
 36P  CAN  CAD   aromatic  1.394  0.020  1.394
 36P  CAM  CAL   aromatic  1.392  0.020  1.392
 36P  CAL  CAB   aromatic  1.388  0.020  1.388
 36P  CAB  CAC   aromatic  1.392  0.020  1.392
 36P  CAC  CAD   aromatic  1.389  0.020  1.389
 36P  CAD  NAE   single    1.408  0.020  1.408
 36P  NAE  CAF   single    1.354  0.020  1.354
 36P  CAF  OAA   double    1.222  0.020  1.222
 36P  CAF  CAG   single    1.487  0.020  1.487
 36P  CAG  NAH   aromatic  1.360  0.020  1.360
 36P  CAG  CAP   aromatic  1.364  0.020  1.364
 36P  NAH  CAI   aromatic  1.296  0.020  1.296
 36P  CAP  SAQ   aromatic  1.703  0.020  1.703
 36P  SAQ  CAI   aromatic  1.735  0.020  1.735
 36P  CAI  CAJ   single    1.452  0.020  1.452
 36P  CAJ  CAK   aromatic  1.428  0.020  1.428
 36P  CAJ  CAT   aromatic  1.369  0.020  1.369
 36P  CAK  CAR   aromatic  1.358  0.020  1.358
 36P  CAR  SAU   aromatic  1.714  0.020  1.714
 36P  SAU  CAT   aromatic  1.703  0.020  1.703
 36P  CAO  HAO1  single    0.970  0.020  1.090
 36P  CAO  HAO2  single    0.970  0.020  1.090
 36P  CAS  HAS1  single    0.970  0.020  1.090
 36P  CAS  HAS2  single    0.970  0.020  1.090
 36P  CAM  HAM   single    0.930  0.020  1.080
 36P  CAL  HAL   single    0.930  0.020  1.080
 36P  CAB  HAB   single    0.930  0.020  1.080
 36P  CAC  HAC   single    0.930  0.020  1.080
 36P  CAP  HAP   single    0.930  0.020  1.080
 36P  CAK  HAK   single    0.930  0.020  1.080
 36P  CAT  HAT   single    0.930  0.020  1.080
 36P  CAR  HAR   single    0.930  0.020  1.080

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
 36P  HAO2  CAO  HAO1  108.17  3.000
 36P  HAO2  CAO  NAE   109.71  3.000
 36P  HAO1  CAO  NAE   110.95  3.000
 36P  HAO2  CAO  CAS   111.12  3.000
 36P  HAO1  CAO  CAS   112.58  3.000
 36P  NAE   CAO  CAS   104.28  3.000
 36P  HAS2  CAS  HAS1  107.41  3.000
 36P  HAS2  CAS  CAN   110.45  3.000
 36P  HAS1  CAS  CAN   113.29  3.000
 36P  HAS2  CAS  CAO   111.34  3.000
 36P  HAS1  CAS  CAO   111.51  3.000
 36P  CAN   CAS  CAO   102.88  3.000
 36P  CAD   CAN  CAM   120.60  3.000
 36P  CAD   CAN  CAS   109.80  3.000
 36P  CAM   CAN  CAS   129.59  3.000
 36P  HAM   CAM  CAL   120.60  3.000
 36P  HAM   CAM  CAN   120.24  3.000
 36P  CAL   CAM  CAN   119.16  3.000
 36P  HAL   CAL  CAB   119.99  3.000
 36P  HAL   CAL  CAM   120.10  3.000
 36P  CAB   CAL  CAM   119.91  3.000
 36P  HAB   CAB  CAC   118.84  3.000
 36P  HAB   CAB  CAL   119.68  3.000
 36P  CAC   CAB  CAL   121.49  3.000
 36P  HAC   CAC  CAD   122.15  3.000
 36P  HAC   CAC  CAB   119.89  3.000
 36P  CAD   CAC  CAB   117.95  3.000
 36P  NAE   CAD  CAC   129.58  3.000
 36P  NAE   CAD  CAN   109.50  3.000
 36P  CAC   CAD  CAN   120.89  3.000
 36P  CAF   NAE  CAD   124.17  3.000
 36P  CAF   NAE  CAO   126.45  3.000
 36P  CAD   NAE  CAO   109.01  3.000
 36P  CAG   CAF  OAA   119.14  3.000
 36P  CAG   CAF  NAE   117.99  3.000
 36P  OAA   CAF  NAE   122.88  3.000
 36P  CAP   CAG  NAH   115.32  3.000
 36P  CAP   CAG  CAF   121.60  3.000
 36P  NAH   CAG  CAF   122.99  3.000
 36P  CAI   NAH  CAG   111.73  3.000
 36P  HAP   CAP  SAQ   121.73  3.000
 36P  HAP   CAP  CAG   128.56  3.000
 36P  SAQ   CAP  CAG   109.71  3.000
 36P  CAI   SAQ  CAP    89.64  3.000
 36P  CAJ   CAI  SAQ   121.99  3.000
 36P  CAJ   CAI  NAH   124.40  3.000
 36P  SAQ   CAI  NAH   113.61  3.000
 36P  CAT   CAJ  CAK   112.12  3.000
 36P  CAT   CAJ  CAI   122.75  3.000
 36P  CAK   CAJ  CAI   125.13  3.000
 36P  HAK   CAK  CAR   122.88  3.000
 36P  HAK   CAK  CAJ   124.67  3.000
 36P  CAR   CAK  CAJ   112.45  3.000
 36P  HAR   CAR  SAU   120.57  3.000
 36P  HAR   CAR  CAK   127.83  3.000
 36P  SAU   CAR  CAK   111.60  3.000
 36P  CAT   SAU  CAR    92.18  3.000
 36P  HAT   CAT  SAU   120.99  3.000
 36P  HAT   CAT  CAJ   127.35  3.000
 36P  SAU   CAT  CAJ   111.66  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
 36P  CONST_01  CAB  CAL  CAM  CAN    0.00   0.0  0
 36P  CONST_02  CAB  CAC  CAD  CAN    0.00   0.0  0
 36P  CONST_03  CAC  CAD  CAN  CAM    0.00   0.0  0
 36P  CONST_04  CAC  CAB  CAL  CAM    0.00   0.0  0
 36P  CONST_05  CAD  CAN  CAM  CAL    0.00   0.0  0
 36P  CONST_06  CAD  CAC  CAB  CAL    0.00   0.0  0
 36P  CONST_07  SAQ  CAI  NAH  CAG    0.00   0.0  0
 36P  CONST_08  CAJ  CAI  NAH  CAG  180.00   0.0  0
 36P  CONST_09  CAI  SAQ  CAP  CAG    0.00   0.0  0
 36P  CONST_10  SAQ  CAP  CAG  NAH    0.00   0.0  0
 36P  CONST_11  CAP  SAQ  CAI  NAH    0.00   0.0  0
 36P  CONST_12  CAK  CAJ  CAI  NAH  180.00   0.0  0
 36P  CONST_13  CAT  CAJ  CAI  NAH    0.00   0.0  0
 36P  CONST_14  CAI  NAH  CAG  CAP    0.00   0.0  0
 36P  CONST_15  CAJ  CAI  SAQ  CAP  180.00   0.0  0
 36P  CONST_16  CAK  CAJ  CAI  SAQ    0.00   0.0  0
 36P  CONST_17  CAT  CAJ  CAI  SAQ  180.00   0.0  0
 36P  CONST_18  CAR  CAK  CAJ  CAI  180.00   0.0  0
 36P  CONST_19  SAU  CAT  CAJ  CAI  180.00   0.0  0
 36P  CONST_20  SAU  CAR  CAK  CAJ    0.00   0.0  0
 36P  CONST_21  CAR  SAU  CAT  CAJ    0.00   0.0  0
 36P  CONST_22  SAU  CAT  CAJ  CAK    0.00   0.0  0
 36P  CONST_23  CAT  SAU  CAR  CAK    0.00   0.0  0
 36P  CONST_24  CAT  CAJ  CAK  CAR    0.00   0.0  0
 36P  CONST_25  CAI  NAH  CAG  CAF  180.00   0.0  0
 36P  CONST_26  SAQ  CAP  CAG  CAF  180.00   0.0  0
 36P  CONST_27  CAG  CAF  NAE  CAO    0.00   0.0  0
 36P  CONST_28  CAG  CAF  NAE  CAD  180.00   0.0  0
 36P  CONST_29  HAM  CAM  CAN  CAS    0.00   0.0  0
 36P  CONST_30  HAL  CAL  CAM  CAN  180.00   0.0  0
 36P  CONST_31  HAC  CAC  CAD  CAN  180.00   0.0  0
 36P  CONST_32  HAB  CAB  CAL  CAM  180.00   0.0  0
 36P  CONST_33  HAP  CAP  CAG  NAH  180.00   0.0  0
 36P  CONST_34  HAK  CAK  CAJ  CAI    0.00   0.0  0
 36P  CONST_35  HAT  CAT  CAJ  CAI    0.00   0.0  0
 36P  CONST_36  HAR  CAR  CAK  CAJ  180.00   0.0  0
 36P  CONST_37  OAA  CAF  NAE  CAO  180.00   0.0  0
 36P  CONST_38  OAA  CAF  NAE  CAD    0.00   0.0  0
 36P  Var_01    CAM  CAN  CAS  CAO  166.48  30.0  1
 36P  Var_02    CAN  CAD  NAE  CAO   10.89  30.0  1
 36P  Var_03    CAD  NAE  CAO  CAS  -19.89  30.0  1
 36P  Var_04    NAE  CAO  CAS  CAN   20.52  30.0  1
 36P  Var_05    NAH  CAG  CAF  NAE   30.81  30.0  2

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
 36P  plan-1  CAF  0.020
 36P  plan-1  CAG  0.020
 36P  plan-1  NAH  0.020
 36P  plan-1  CAP  0.020
 36P  plan-1  SAQ  0.020
 36P  plan-1  CAI  0.020
 36P  plan-1  CAJ  0.020
 36P  plan-1  HAP  0.020
 36P  plan-2  CAI  0.020
 36P  plan-2  CAJ  0.020
 36P  plan-2  CAK  0.020
 36P  plan-2  CAR  0.020
 36P  plan-2  SAU  0.020
 36P  plan-2  CAT  0.020
 36P  plan-2  HAK  0.020
 36P  plan-2  HAT  0.020
 36P  plan-2  HAR  0.020
 36P  plan-3  CAS  0.020
 36P  plan-3  CAN  0.020
 36P  plan-3  CAM  0.020
 36P  plan-3  CAL  0.020
 36P  plan-3  CAB  0.020
 36P  plan-3  CAC  0.020
 36P  plan-3  CAD  0.020
 36P  plan-3  NAE  0.020
 36P  plan-3  HAM  0.020
 36P  plan-3  HAL  0.020
 36P  plan-3  HAB  0.020
 36P  plan-3  HAC  0.020
 36P  plan-4  CAO  0.020
 36P  plan-4  CAD  0.020
 36P  plan-4  NAE  0.020
 36P  plan-4  CAF  0.020
 36P  plan-4  OAA  0.020
 36P  plan-4  CAG  0.020

