# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:41:05 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2cc(C)sc2c3C=NN(Cc4ccccc4F)C(=O)c13
#
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
 D8G  D8G  6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one  ligand  37  23  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D8G
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
 D8G  OAC   O  O     0  -0.486  -1.1257  -1.9819  -0.6451
 D8G  CAQ   C  CR6   0   0.556  -0.5657  -0.8959  -0.7498
 D8G  CAU   C  CR56  0   0.218   0.8028  -0.6122  -0.4337
 D8G  NAV   N  NR5   0  -0.590   1.7484  -1.4590   0.0657
 D8G  CAB   C  CH3   0  -0.525   1.5964  -2.8636   0.3880
 D8G  CAS   C  CR55  0   0.393   2.9046  -0.7470   0.1868
 D8G  CAJ   C  CR15  0  -0.233   4.2288  -1.0121   0.6283
 D8G  CAN   C  CR5   0  -0.165   5.0039   0.1032   0.5373
 D8G  CAA   C  CH3   0  -0.716   6.4405   0.2434   0.9041
 D8G  SAM   S  S2    0   0.186   4.1371   1.4866  -0.0844
 D8G  CAT   C  CR55  0  -0.257   2.6955   0.5584  -0.2303
 D8G  CAR   C  CR56  0   0.031   1.3489   0.6558  -0.6301
 D8G  CAI   C  CR16  0  -0.179   0.5023   1.6673  -1.1458
 D8G  NAL   N  N     0  -0.222  -0.7372   1.4423  -1.4205
 D8G  NAW   N  NR6   0  -0.362  -1.2411   0.2173  -1.2172
 D8G  CAK   C  CH2   0  -0.365  -2.6550   0.0655  -1.5435
 D8G  CAP   C  CR6   0  -0.085  -3.5252  -0.1336  -0.3310
 D8G  CAH   C  CR16  0  -0.269  -4.1989  -1.3302  -0.1076
 D8G  CAF   C  CR16  0  -0.260  -5.0218  -1.5001   0.9967
 D8G  CAE   C  CR16  0  -0.249  -5.1741  -0.4655   1.9099
 D8G  CAG   C  CR16  0  -0.403  -4.5117   0.7385   1.7146
 D8G  CAO   C  CR6   0   0.531  -3.7061   0.8771   0.6012
 D8G  FAD   F  F     0  -0.309  -3.0744   2.0469   0.4092
 D8G  HAB   H  HCH3  0   0.260   1.5116  -3.4667  -0.5138
 D8G  HABA  H  HCH3  0   0.260   2.4725  -3.1878   0.9421
 D8G  HABB  H  HCH3  0   0.266   0.7201  -3.0219   1.0086
 D8G  HAJ   H  HCR5  0   0.280   4.6009  -1.9604   0.9885
 D8G  HAA   H  HCH3  0   0.260   7.0398   0.5875   0.0603
 D8G  HAAA  H  HCH3  0   0.260   6.5785   0.9574   1.7172
 D8G  HAAB  H  HCH3  0   0.262   6.8371  -0.7171   1.2281
 D8G  HAI   H  HCR6  0   0.276   0.8579   2.6715  -1.3350
 D8G  HAK   H  HCH2  0   0.286  -2.9399   0.9643  -2.0863
 D8G  HAKA  H  HCH2  0   0.284  -2.7798  -0.7784  -2.2214
 D8G  HAH   H  HCR6  0   0.261  -4.0740  -2.1387  -0.8160
 D8G  HAF   H  HCR6  0   0.260  -5.5376  -2.4391   1.1465
 D8G  HAE   H  HCR6  0   0.268  -5.8105  -0.5894   2.7760
 D8G  HAG   H  HCR6  0   0.278  -4.6222   1.5596   2.4110

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
 D8G  CAQ  OAC   double    1.226  0.020  1.226
 D8G  NAW  CAQ   single    1.383  0.020  1.383
 D8G  CAQ  CAU   single    1.433  0.020  1.433
 D8G  CAR  CAU   aromatic  1.395  0.020  1.395
 D8G  CAU  NAV   aromatic  1.364  0.020  1.364
 D8G  CAS  NAV   aromatic  1.363  0.020  1.363
 D8G  NAV  CAB   single    1.449  0.020  1.449
 D8G  CAB  HAB   single    0.970  0.020  1.090
 D8G  CAB  HABA  single    0.970  0.020  1.090
 D8G  CAB  HABB  single    0.970  0.020  1.090
 D8G  CAT  CAS   aromatic  1.386  0.020  1.386
 D8G  CAS  CAJ   aromatic  1.421  0.020  1.421
 D8G  CAN  CAJ   aromatic  1.361  0.020  1.361
 D8G  CAJ  HAJ   single    0.930  0.020  1.080
 D8G  SAM  CAN   aromatic  1.747  0.020  1.747
 D8G  CAN  CAA   single    1.489  0.020  1.489
 D8G  CAA  HAA   single    0.970  0.020  1.090
 D8G  CAA  HAAA  single    0.970  0.020  1.090
 D8G  CAA  HAAB  single    0.970  0.020  1.090
 D8G  SAM  CAT   aromatic  1.721  0.020  1.721
 D8G  CAR  CAT   aromatic  1.408  0.020  1.408
 D8G  CAI  CAR   single    1.416  0.020  1.416
 D8G  NAL  CAI   double    1.289  0.020  1.289
 D8G  CAI  HAI   single    0.930  0.020  1.080
 D8G  NAL  NAW   single    1.340  0.020  1.340
 D8G  CAK  NAW   single    1.459  0.020  1.459
 D8G  CAP  CAK   single    1.506  0.020  1.506
 D8G  CAK  HAK   single    0.970  0.020  1.090
 D8G  CAK  HAKA  single    0.970  0.020  1.090
 D8G  CAH  CAP   aromatic  1.391  0.020  1.391
 D8G  CAP  CAO   aromatic  1.387  0.020  1.387
 D8G  CAF  CAH   aromatic  1.388  0.020  1.388
 D8G  CAH  HAH   single    0.930  0.020  1.080
 D8G  CAF  CAE   aromatic  1.388  0.020  1.388
 D8G  CAF  HAF   single    0.930  0.020  1.080
 D8G  CAE  CAG   aromatic  1.388  0.020  1.388
 D8G  CAE  HAE   single    0.930  0.020  1.080
 D8G  CAG  CAO   aromatic  1.381  0.020  1.381
 D8G  CAG  HAG   single    0.930  0.020  1.080
 D8G  CAO  FAD   single    1.343  0.020  1.343

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
 D8G  NAW   CAQ  CAU   112.43  3.000
 D8G  CAU   CAQ  OAC   126.34  3.000
 D8G  NAW   CAQ  OAC   121.23  3.000
 D8G  CAR   CAU  NAV   110.15  3.000
 D8G  NAV   CAU  CAQ   128.31  3.000
 D8G  CAR   CAU  CAQ   121.53  3.000
 D8G  CAS   NAV  CAB   125.13  3.000
 D8G  CAB   NAV  CAU   127.62  3.000
 D8G  CAS   NAV  CAU   107.23  3.000
 D8G  HABB  CAB  HABA  108.43  3.000
 D8G  HABB  CAB  HAB   109.27  3.000
 D8G  HABA  CAB  HAB   108.67  3.000
 D8G  HABB  CAB  NAV   110.69  3.000
 D8G  HABA  CAB  NAV   108.55  3.000
 D8G  HAB   CAB  NAV   111.16  3.000
 D8G  CAT   CAS  CAJ   114.19  3.000
 D8G  CAJ   CAS  NAV   136.10  3.000
 D8G  CAT   CAS  NAV   109.70  3.000
 D8G  HAJ   CAJ  CAN   123.04  3.000
 D8G  HAJ   CAJ  CAS   126.04  3.000
 D8G  CAN   CAJ  CAS   110.92  3.000
 D8G  SAM   CAN  CAA   119.45  3.000
 D8G  CAA   CAN  CAJ   127.59  3.000
 D8G  SAM   CAN  CAJ   112.96  3.000
 D8G  HAAB  CAA  HAAA  108.03  3.000
 D8G  HAAB  CAA  HAA   107.96  3.000
 D8G  HAAA  CAA  HAA   107.50  3.000
 D8G  HAAB  CAA  CAN   109.98  3.000
 D8G  HAAA  CAA  CAN   111.55  3.000
 D8G  HAA   CAA  CAN   111.66  3.000
 D8G  CAT   SAM  CAN    91.07  3.000
 D8G  CAR   CAT  SAM   142.00  3.000
 D8G  CAR   CAT  CAS   107.15  3.000
 D8G  SAM   CAT  CAS   110.86  3.000
 D8G  CAI   CAR  CAT   136.43  3.000
 D8G  CAI   CAR  CAU   117.81  3.000
 D8G  CAT   CAR  CAU   105.76  3.000
 D8G  HAI   CAI  NAL   116.15  3.000
 D8G  HAI   CAI  CAR   122.00  3.000
 D8G  NAL   CAI  CAR   121.84  3.000
 D8G  NAW   NAL  CAI   119.25  3.000
 D8G  CAK   NAW  NAL   115.19  3.000
 D8G  CAK   NAW  CAQ   117.70  3.000
 D8G  NAL   NAW  CAQ   127.10  3.000
 D8G  HAKA  CAK  HAK   107.43  3.000
 D8G  HAKA  CAK  CAP   109.41  3.000
 D8G  HAK   CAK  CAP   111.08  3.000
 D8G  HAKA  CAK  NAW   109.32  3.000
 D8G  HAK   CAK  NAW   106.22  3.000
 D8G  CAP   CAK  NAW   113.19  3.000
 D8G  CAO   CAP  CAH   117.11  3.000
 D8G  CAO   CAP  CAK   121.36  3.000
 D8G  CAH   CAP  CAK   121.52  3.000
 D8G  HAH   CAH  CAF   119.87  3.000
 D8G  HAH   CAH  CAP   118.78  3.000
 D8G  CAF   CAH  CAP   121.35  3.000
 D8G  HAF   CAF  CAE   120.23  3.000
 D8G  HAF   CAF  CAH   119.95  3.000
 D8G  CAE   CAF  CAH   119.82  3.000
 D8G  HAE   CAE  CAG   119.51  3.000
 D8G  HAE   CAE  CAF   120.39  3.000
 D8G  CAG   CAE  CAF   120.10  3.000
 D8G  HAG   CAG  CAO   120.14  3.000
 D8G  HAG   CAG  CAE   121.26  3.000
 D8G  CAO   CAG  CAE   118.61  3.000
 D8G  FAD   CAO  CAG   118.48  3.000
 D8G  FAD   CAO  CAP   118.50  3.000
 D8G  CAG   CAO  CAP   123.01  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
 D8G  CONST_01  CAS  CAT  CAR  CAU     0.00   0.0  0
 D8G  CONST_02  SAM  CAT  CAR  CAU   180.00   0.0  0
 D8G  CONST_03  CAT  CAS  NAV  CAU     0.00   0.0  0
 D8G  CONST_04  CAJ  CAS  NAV  CAU   180.00   0.0  0
 D8G  CONST_05  CAT  CAR  CAU  NAV     0.00   0.0  0
 D8G  CONST_06  SAM  CAT  CAS  NAV   180.00   0.0  0
 D8G  CONST_07  CAR  CAT  CAS  NAV     0.00   0.0  0
 D8G  CONST_08  CAN  CAJ  CAS  NAV   180.00   0.0  0
 D8G  CONST_09  CAR  CAU  NAV  CAS     0.00   0.0  0
 D8G  CONST_10  CAN  SAM  CAT  CAS     0.00   0.0  0
 D8G  CONST_11  SAM  CAN  CAJ  CAS     0.00   0.0  0
 D8G  CONST_12  SAM  CAT  CAS  CAJ     0.00   0.0  0
 D8G  CONST_13  CAR  CAT  CAS  CAJ   180.00   0.0  0
 D8G  CONST_14  CAT  SAM  CAN  CAJ     0.00   0.0  0
 D8G  CONST_15  CAT  CAS  CAJ  CAN     0.00   0.0  0
 D8G  CONST_16  CAR  CAT  SAM  CAN   180.00   0.0  0
 D8G  CONST_17  CAE  CAF  CAH  CAP     0.00   0.0  0
 D8G  CONST_18  CAE  CAG  CAO  CAP     0.00   0.0  0
 D8G  CONST_19  CAG  CAO  CAP  CAH     0.00   0.0  0
 D8G  CONST_20  CAG  CAE  CAF  CAH     0.00   0.0  0
 D8G  CONST_21  CAO  CAP  CAH  CAF     0.00   0.0  0
 D8G  CONST_22  CAO  CAG  CAE  CAF     0.00   0.0  0
 D8G  CONST_23  NAL  NAW  CAQ  CAU     0.00   0.0  0
 D8G  CONST_24  CAB  NAV  CAU  CAQ     0.00   0.0  0
 D8G  CONST_25  CAR  CAU  NAV  CAB   180.00   0.0  0
 D8G  CONST_26  CAT  CAS  NAV  CAB   180.00   0.0  0
 D8G  CONST_27  CAJ  CAS  NAV  CAB     0.00   0.0  0
 D8G  CONST_28  CAA  CAN  CAJ  CAS   180.00   0.0  0
 D8G  CONST_29  CAT  SAM  CAN  CAA   180.00   0.0  0
 D8G  CONST_30  CAF  CAH  CAP  CAK   180.00   0.0  0
 D8G  CONST_31  CAG  CAO  CAP  CAK   180.00   0.0  0
 D8G  CONST_32  FAD  CAO  CAP  CAH   180.00   0.0  0
 D8G  CONST_33  FAD  CAO  CAG  CAE   180.00   0.0  0
 D8G  CONST_34  NAL  NAW  CAQ  OAC   180.00   0.0  0
 D8G  CONST_35  CAK  NAW  CAQ  CAU   180.00   0.0  0
 D8G  CONST_36  HAJ  CAJ  CAS  NAV     0.00   0.0  0
 D8G  CONST_37  HAF  CAF  CAH  CAP   180.00   0.0  0
 D8G  CONST_38  HAG  CAG  CAO  CAP   180.00   0.0  0
 D8G  CONST_39  HAE  CAE  CAF  CAH   180.00   0.0  0
 D8G  CONST_40  HAH  CAH  CAF  CAE   180.00   0.0  0
 D8G  CONST_41  CAK  NAW  CAQ  OAC     0.00   0.0  0
 D8G  Var_01    CAP  CAK  NAW  CAQ    69.92  30.0  1
 D8G  Var_02    CAH  CAP  CAK  NAW  -113.87  30.0  2
 D8G  Var_03    HAB  CAB  NAV  CAU    71.55  30.0  2
 D8G  Var_04    HAA  CAA  CAN  CAJ   122.71  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
 D8G  plan-1  CAK  0.020
 D8G  plan-1  CAP  0.020
 D8G  plan-1  CAH  0.020
 D8G  plan-1  CAF  0.020
 D8G  plan-1  CAE  0.020
 D8G  plan-1  CAG  0.020
 D8G  plan-1  CAO  0.020
 D8G  plan-1  FAD  0.020
 D8G  plan-1  HAH  0.020
 D8G  plan-1  HAF  0.020
 D8G  plan-1  HAE  0.020
 D8G  plan-1  HAG  0.020
 D8G  plan-2  OAC  0.020
 D8G  plan-2  CAQ  0.020
 D8G  plan-2  CAU  0.020
 D8G  plan-2  NAV  0.020
 D8G  plan-2  CAB  0.020
 D8G  plan-2  CAS  0.020
 D8G  plan-2  CAJ  0.020
 D8G  plan-2  CAN  0.020
 D8G  plan-2  CAA  0.020
 D8G  plan-2  SAM  0.020
 D8G  plan-2  CAT  0.020
 D8G  plan-2  CAR  0.020
 D8G  plan-2  CAI  0.020
 D8G  plan-2  NAL  0.020
 D8G  plan-2  NAW  0.020
 D8G  plan-2  CAK  0.020
 D8G  plan-2  HAJ  0.020
 D8G  plan-2  HAI  0.020

