# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 17:11:10 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CCc2sccc2C1)n3ccnc3
#
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
 1AJ  1AJ  6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone  ligand  27  16  .  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_1AJ
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
 1AJ  CAH  C  CH2   0  -0.339  -0.5364   1.8658   0.9487
 1AJ  CAG  C  CH2   0  -0.481  -1.6845   1.8487  -0.0525
 1AJ  CAN  C  CR5   0  -0.227  -2.2114   0.4529  -0.1096
 1AJ  SAK  S  S2    0   0.210  -3.7583   0.0160  -0.7230
 1AJ  CAC  C  CR15  0  -0.471  -3.4968  -1.6443  -0.3687
 1AJ  CAD  C  CR15  0  -0.202  -2.2767  -1.8489   0.1929
 1AJ  CAM  C  CR5   0   0.137  -1.5346  -0.6405   0.3384
 1AJ  CAI  C  CH2   0  -0.359  -0.1502  -0.5514   0.9135
 1AJ  NAO  N  NT    0  -0.479   0.4012   0.7804   0.6885
 1AJ  CAL  C  C     0   0.736   1.4822   1.0453  -0.0687
 1AJ  OAA  O  O     0  -0.459   1.6852   2.0822  -0.6620
 1AJ  NAP  N  NR5   0  -0.521   2.4632   0.0220  -0.1086
 1AJ  CAE  C  CR15  0  -0.082   3.2926  -0.2253  -1.1786
 1AJ  CAB  C  CR15  0  -0.210   4.1673  -1.1687  -0.7442
 1AJ  NAJ  N  N     0  -0.433   3.9193  -1.4864   0.5685
 1AJ  CAF  C  CR15  0   0.101   2.9015  -0.7616   0.9208
 1AJ  H1   H  HCH2  0   0.281  -0.0112   2.8167   0.9327
 1AJ  H2   H  HCH2  0   0.268  -2.4540   2.5536   0.2679
 1AJ  H3   H  HCR5  0   0.295  -4.2541  -2.3777  -0.5985
 1AJ  H4   H  HCR5  0   0.266  -1.9105  -2.8225   0.4884
 1AJ  H5   H  HCH2  0   0.277  -0.1661  -0.7702   1.9854
 1AJ  H6   H  HCR5  0   0.304   3.1739   0.2674  -2.1280
 1AJ  H7   H  HCR5  0   0.264   4.9609  -1.6387  -1.3032
 1AJ  H8   H  HCR5  0   0.302   2.4538  -0.7321   1.9028
 1AJ  H9   H  HCH2  0   0.272  -0.9259   1.7234   1.9590
 1AJ  H10  H  HCH2  0   0.265  -1.3385   2.1797  -1.0353
 1AJ  H11  H  HCH2  0   0.288   0.4773  -1.3055   0.4428

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
 1AJ  CAC  SAK  aromatic  1.718  0.020  1.718
 1AJ  CAC  CAD  aromatic  1.359  0.020  1.359
 1AJ  SAK  CAN  aromatic  1.720  0.020  1.720
 1AJ  CAD  CAM  aromatic  1.425  0.020  1.425
 1AJ  CAN  CAM  aromatic  1.362  0.020  1.362
 1AJ  CAN  CAG  single    1.493  0.020  1.493
 1AJ  CAM  CAI  single    1.502  0.020  1.502
 1AJ  CAG  CAH  single    1.523  0.020  1.523
 1AJ  CAI  NAO  single    1.459  0.020  1.459
 1AJ  CAH  NAO  single    1.458  0.020  1.458
 1AJ  NAO  CAL  single    1.346  0.020  1.346
 1AJ  CAF  NAP  aromatic  1.366  0.020  1.366
 1AJ  CAF  NAJ  aromatic  1.298  0.020  1.298
 1AJ  CAL  NAP  single    1.418  0.020  1.418
 1AJ  CAL  OAA  double    1.212  0.020  1.212
 1AJ  NAP  CAE  aromatic  1.376  0.020  1.376
 1AJ  NAJ  CAB  aromatic  1.373  0.020  1.373
 1AJ  CAE  CAB  aromatic  1.358  0.020  1.358
 1AJ  CAH  H1   single    0.970  0.020  1.090
 1AJ  CAG  H2   single    0.970  0.020  1.090
 1AJ  CAC  H3   single    0.930  0.020  1.080
 1AJ  CAD  H4   single    0.930  0.020  1.080
 1AJ  CAI  H5   single    0.970  0.020  1.090
 1AJ  CAE  H6   single    0.930  0.020  1.080
 1AJ  CAB  H7   single    0.930  0.020  1.080
 1AJ  CAF  H8   single    0.930  0.020  1.080
 1AJ  CAH  H9   single    0.970  0.020  1.090
 1AJ  CAG  H10  single    0.970  0.020  1.090
 1AJ  CAI  H11  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
 1AJ  H9   CAH  H1   107.46  3.000
 1AJ  H9   CAH  NAO  107.31  3.000
 1AJ  H1   CAH  NAO  109.76  3.000
 1AJ  H9   CAH  CAG  109.74  3.000
 1AJ  H1   CAH  CAG  111.38  3.000
 1AJ  NAO  CAH  CAG  111.04  3.000
 1AJ  H10  CAG  H2   106.94  3.000
 1AJ  H10  CAG  CAN  111.13  3.000
 1AJ  H2   CAG  CAN  111.48  3.000
 1AJ  H10  CAG  CAH  110.42  3.000
 1AJ  H2   CAG  CAH  109.33  3.000
 1AJ  CAN  CAG  CAH  107.55  3.000
 1AJ  CAM  CAN  SAK  111.11  3.000
 1AJ  CAM  CAN  CAG  124.24  3.000
 1AJ  SAK  CAN  CAG  124.63  3.000
 1AJ  CAC  SAK  CAN   92.01  3.000
 1AJ  H3   CAC  CAD  128.03  3.000
 1AJ  H3   CAC  SAK  120.41  3.000
 1AJ  CAD  CAC  SAK  111.56  3.000
 1AJ  H4   CAD  CAM  123.99  3.000
 1AJ  H4   CAD  CAC  123.55  3.000
 1AJ  CAM  CAD  CAC  112.46  3.000
 1AJ  CAI  CAM  CAD  124.70  3.000
 1AJ  CAI  CAM  CAN  122.45  3.000
 1AJ  CAD  CAM  CAN  112.85  3.000
 1AJ  H11  CAI  H5   107.08  3.000
 1AJ  H11  CAI  NAO  110.36  3.000
 1AJ  H5   CAI  NAO  109.82  3.000
 1AJ  H11  CAI  CAM  108.96  3.000
 1AJ  H5   CAI  CAM  110.48  3.000
 1AJ  NAO  CAI  CAM  110.09  3.000
 1AJ  CAL  NAO  CAI  124.74  3.000
 1AJ  CAL  NAO  CAH  118.06  3.000
 1AJ  CAI  NAO  CAH  114.15  3.000
 1AJ  NAP  CAL  OAA  119.20  3.000
 1AJ  OAA  CAL  NAO  125.33  3.000
 1AJ  NAP  CAL  NAO  115.43  3.000
 1AJ  CAF  NAP  CAE  106.82  3.000
 1AJ  CAE  NAP  CAL  124.65  3.000
 1AJ  CAF  NAP  CAL  127.93  3.000
 1AJ  H6   CAE  CAB  132.17  3.000
 1AJ  H6   CAE  NAP  122.49  3.000
 1AJ  CAB  CAE  NAP  105.33  3.000
 1AJ  H7   CAB  NAJ  121.84  3.000
 1AJ  H7   CAB  CAE  127.67  3.000
 1AJ  NAJ  CAB  CAE  110.50  3.000
 1AJ  CAF  NAJ  CAB  105.78  3.000
 1AJ  H8   CAF  NAJ  125.96  3.000
 1AJ  H8   CAF  NAP  122.46  3.000
 1AJ  NAJ  CAF  NAP  111.55  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
 1AJ  CONST_01  CAD  CAC  SAK  CAN    0.00   0.0  0
 1AJ  CONST_02  CAC  CAD  CAM  CAN    0.00   0.0  0
 1AJ  CONST_03  CAM  CAD  CAC  SAK    0.00   0.0  0
 1AJ  CONST_04  CAD  CAM  CAN  SAK    0.00   0.0  0
 1AJ  CONST_05  CAM  CAN  SAK  CAC    0.00   0.0  0
 1AJ  CONST_06  CAB  NAJ  CAF  NAP    0.00   0.0  0
 1AJ  CONST_07  NAJ  CAB  CAE  NAP    0.00   0.0  0
 1AJ  CONST_08  NAJ  CAF  NAP  CAE    0.00   0.0  0
 1AJ  CONST_09  CAF  NAJ  CAB  CAE    0.00   0.0  0
 1AJ  CONST_10  CAF  NAP  CAE  CAB    0.00   0.0  0
 1AJ  CONST_11  NAJ  CAF  NAP  CAL  180.00   0.0  0
 1AJ  CONST_12  CAB  CAE  NAP  CAL  180.00   0.0  0
 1AJ  CONST_13  NAP  CAL  NAO  CAH  180.00   0.0  0
 1AJ  CONST_17  H3   CAC  SAK  CAN  180.00   0.0  0
 1AJ  CONST_18  H4   CAD  CAM  CAN  180.00   0.0  0
 1AJ  CONST_19  H7   CAB  CAE  NAP  180.00   0.0  0
 1AJ  CONST_20  H8   CAF  NAP  CAE  180.00   0.0  0
 1AJ  CONST_21  H6   CAE  CAB  NAJ  180.00   0.0  0
 1AJ  CONST_22  OAA  CAL  NAO  CAH    0.00   0.0  0
 1AJ  Var_01    SAK  CAN  CAG  CAH  161.36  30.0  1
 1AJ  Var_02    CAM  CAI  NAO  CAH   43.56  30.0  1
 1AJ  Var_03    CAI  NAO  CAH  CAG  -66.42  30.0  1
 1AJ  Var_04    NAO  CAI  CAM  CAN  -10.11  30.0  1
 1AJ  Var_05    NAO  CAH  CAG  CAN   48.96  30.0  1

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
 1AJ  plan-1  CAG  0.020
 1AJ  plan-1  CAN  0.020
 1AJ  plan-1  SAK  0.020
 1AJ  plan-1  CAC  0.020
 1AJ  plan-1  CAD  0.020
 1AJ  plan-1  CAM  0.020
 1AJ  plan-1  CAI  0.020
 1AJ  plan-1  H3   0.020
 1AJ  plan-1  H4   0.020
 1AJ  plan-2  CAH  0.020
 1AJ  plan-2  CAI  0.020
 1AJ  plan-2  NAO  0.020
 1AJ  plan-2  CAL  0.020
 1AJ  plan-2  OAA  0.020
 1AJ  plan-2  NAP  0.020
 1AJ  plan-2  CAE  0.020
 1AJ  plan-2  CAB  0.020
 1AJ  plan-2  NAJ  0.020
 1AJ  plan-2  CAF  0.020
 1AJ  plan-2  H6   0.020
 1AJ  plan-2  H7   0.020
 1AJ  plan-2  H8   0.020

