# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun 11 04:19:07 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1c2CN(Cc3ccc(F)cc3)C(=O)c2c(O)c4ncccc14)[S](C)(=O)=O
#
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
 ZZV  ZZV  N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide  ligand  47  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZZV
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
 ZZV  CAA   C  CH3   0  -0.534   2.8382  -1.8622  -1.9503
 ZZV  CAB   C  CH3   0  -0.804   2.9760  -3.0557   1.3329
 ZZV  OAD   O  OS    0  -0.659   1.2703  -3.8872  -0.4646
 ZZV  OAE   O  OS    0  -0.653   0.5469  -2.0940   1.1410
 ZZV  CAH   C  CR16  0  -0.311   5.1049   1.0147   0.9194
 ZZV  CAI   C  CR16  0  -0.079   4.7721   2.3679   1.1199
 ZZV  CAJ   C  CR16  0  -0.398  -4.9223   0.3246   1.2657
 ZZV  CAK   C  CR16  0  -0.399  -4.8853  -1.7364   0.0005
 ZZV  CAL   C  CR16  0  -0.274  -4.1390   0.9253   0.2930
 ZZV  CAM   C  CR16  0  -0.285  -4.1013  -1.1145  -0.9634
 ZZV  CAN   C  CR16  0  -0.211   4.1619   0.1731   0.4024
 ZZV  CAP   C  CH2   0  -0.260  -0.5981  -0.1463  -1.3313
 ZZV  NAQ   N  N     0  -0.410   3.5999   2.8661   0.8346
 ZZV  CAR   C  CR5   0   0.623  -0.9356   2.1378  -0.9194
 ZZV  CAS   C  CR6   0   0.518  -5.2811  -1.0009   1.0988
 ZZV  CAT   C  CR6   0   0.121  -3.7218   0.2159  -0.8313
 ZZV  CAU   C  CR6   0   0.298   1.3864   2.6263   0.0170
 ZZV  CAV   C  CR56  0   0.077   0.6523   0.4342  -0.7479
 ZZV  CAW   C  CR56  0  -0.264   0.4303   1.7955  -0.5096
 ZZV  CAX   C  CR6   0   0.191   1.8458  -0.1562  -0.4595
 ZZV  CAY   C  CR66  0   0.114   2.8778   0.6663   0.0813
 ZZV  CAZ   C  CR66  0   0.096   2.6570   2.0506   0.3241
 ZZV  NBA   N  N     0  -0.716   2.0631  -1.5220  -0.7608
 ZZV  NBB   N  NR5   0  -0.503  -1.4791   1.0039  -1.4090
 ZZV  SBC   S  S     0   1.328   1.5751  -2.6900   0.3032
 ZZV  HAA   H  HCH3  0   0.248   3.8766  -1.5426  -1.8614
 ZZV  HAAA  H  HCH3  0   0.267   2.8229  -2.9349  -2.1201
 ZZV  HAAB  H  HCH3  0   0.263   2.3945  -1.3789  -2.8194
 ZZV  HAB   H  HCH3  0   0.294   3.8133  -3.3742   0.7151
 ZZV  HABA  H  HCH3  0   0.291   3.2398  -2.1729   1.9098
 ZZV  HABB  H  HCH3  0   0.315   2.6930  -3.8623   2.0078
 ZZV  HOAF  H  HOH1  0   0.481   0.2965   4.1664  -0.0131
 ZZV  HAH   H  HCR6  0   0.282   6.0936   0.6588   1.1727
 ZZV  HAI   H  HCR6  0   0.272   5.5105   3.0497   1.5274
 ZZV  HAJ   H  HCR6  0   0.281  -5.2526   0.8771   2.1358
 ZZV  HAK   H  HCR6  0   0.281  -5.1803  -2.7719  -0.1057
 ZZV  HAL   H  HCR6  0   0.264  -3.8519   1.9629   0.4134
 ZZV  HAM   H  HCR6  0   0.267  -3.7837  -1.6813  -1.8302
 ZZV  HAN   H  HCR6  0   0.276   4.4052  -0.8672   0.2352
 ZZV  HAO   H  HCH2  0   0.280  -2.8499   0.3029  -2.7919
 ZZV  HAOA  H  HCH2  0   0.285  -3.2144   1.8749  -2.0992
 ZZV  HAP   H  HCH2  0   0.281  -0.4312  -0.5802  -2.3216
 ZZV  H18   H  HCH2  0   0.277  -1.0203  -0.9261  -0.6927
 ZZV  OAC   O  O     0  -0.499  -1.4672   3.2393  -0.8325
 ZZV  OAF   O  OH1   0  -0.582   1.1987   3.9185   0.2481
 ZZV  CAO   C  CH2   0  -0.413  -2.8442   0.8773  -1.8632
 ZZV  FAG   F  F     0  -0.315  -6.0409  -1.5889   2.0369

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
 ZZV  CAA  NBA   single    1.460  0.020  1.460
 ZZV  CAA  HAA   single    0.970  0.020  1.090
 ZZV  CAA  HAAA  single    0.970  0.020  1.090
 ZZV  CAA  HAAB  single    0.970  0.020  1.090
 ZZV  CAB  SBC   single    1.777  0.020  1.777
 ZZV  CAB  HAB   single    0.970  0.020  1.090
 ZZV  CAB  HABA  single    0.970  0.020  1.090
 ZZV  CAB  HABB  single    0.970  0.020  1.090
 ZZV  OAC  CAR   double    1.226  0.020  1.226
 ZZV  OAD  SBC   double    1.455  0.020  1.455
 ZZV  OAE  SBC   double    1.454  0.020  1.454
 ZZV  OAF  CAU   single    1.326  0.020  1.326
 ZZV  OAF  HOAF  single    0.850  0.020  0.980
 ZZV  FAG  CAS   single    1.343  0.020  1.343
 ZZV  CAH  CAI   aromatic  1.408  0.020  1.408
 ZZV  CAH  CAN   aromatic  1.366  0.020  1.366
 ZZV  CAH  HAH   single    0.930  0.020  1.080
 ZZV  CAI  NAQ   aromatic  1.305  0.020  1.305
 ZZV  CAI  HAI   single    0.930  0.020  1.080
 ZZV  CAJ  CAL   aromatic  1.386  0.020  1.386
 ZZV  CAJ  CAS   aromatic  1.383  0.020  1.383
 ZZV  CAJ  HAJ   single    0.930  0.020  1.080
 ZZV  CAK  CAM   aromatic  1.389  0.020  1.389
 ZZV  CAK  CAS   aromatic  1.380  0.020  1.380
 ZZV  CAK  HAK   single    0.930  0.020  1.080
 ZZV  CAL  CAT   aromatic  1.393  0.020  1.393
 ZZV  CAL  HAL   single    0.930  0.020  1.080
 ZZV  CAM  CAT   aromatic  1.390  0.020  1.390
 ZZV  CAM  HAM   single    0.930  0.020  1.080
 ZZV  CAN  CAY   aromatic  1.413  0.020  1.413
 ZZV  CAN  HAN   single    0.930  0.020  1.080
 ZZV  CAO  CAT   single    1.507  0.020  1.507
 ZZV  CAO  NBB   single    1.444  0.020  1.444
 ZZV  CAO  HAO   single    0.970  0.020  1.090
 ZZV  CAO  HAOA  single    0.970  0.020  1.090
 ZZV  CAP  CAV   single    1.497  0.020  1.497
 ZZV  CAP  NBB   single    1.451  0.020  1.451
 ZZV  CAP  HAP   single    0.970  0.020  1.090
 ZZV  NAQ  CAZ   aromatic  1.347  0.020  1.347
 ZZV  CAR  CAW   single    1.466  0.020  1.466
 ZZV  CAR  NBB   single    1.349  0.020  1.349
 ZZV  CAU  CAW   aromatic  1.372  0.020  1.372
 ZZV  CAU  CAZ   aromatic  1.428  0.020  1.428
 ZZV  CAV  CAW   aromatic  1.400  0.020  1.400
 ZZV  CAV  CAX   aromatic  1.362  0.020  1.362
 ZZV  CAX  CAY   aromatic  1.426  0.020  1.426
 ZZV  CAX  NBA   single    1.415  0.020  1.415
 ZZV  CAY  CAZ   aromatic  1.423  0.020  1.423
 ZZV  NBA  SBC   single    1.654  0.020  1.654
 ZZV  CAP  H18   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
 ZZV  HAAB  CAA  HAAA  107.93  3.000
 ZZV  HAAB  CAA  HAA   108.85  3.000
 ZZV  HAAA  CAA  HAA   108.40  3.000
 ZZV  HAAB  CAA  NBA   109.30  3.000
 ZZV  HAAA  CAA  NBA   110.49  3.000
 ZZV  HAA   CAA  NBA   111.77  3.000
 ZZV  HABB  CAB  HABA  109.62  3.000
 ZZV  HABB  CAB  HAB   109.57  3.000
 ZZV  HABA  CAB  HAB   110.63  3.000
 ZZV  HABB  CAB  SBC   107.86  3.000
 ZZV  HABA  CAB  SBC   109.37  3.000
 ZZV  HAB   CAB  SBC   109.75  3.000
 ZZV  HAH   CAH  CAN   121.16  3.000
 ZZV  HAH   CAH  CAI   119.95  3.000
 ZZV  CAN   CAH  CAI   118.89  3.000
 ZZV  HAI   CAI  NAQ   116.97  3.000
 ZZV  HAI   CAI  CAH   119.80  3.000
 ZZV  NAQ   CAI  CAH   123.23  3.000
 ZZV  HAJ   CAJ  CAS   120.47  3.000
 ZZV  HAJ   CAJ  CAL   121.03  3.000
 ZZV  CAS   CAJ  CAL   118.50  3.000
 ZZV  HAK   CAK  CAS   120.67  3.000
 ZZV  HAK   CAK  CAM   120.94  3.000
 ZZV  CAS   CAK  CAM   118.39  3.000
 ZZV  HAL   CAL  CAT   119.86  3.000
 ZZV  HAL   CAL  CAJ   119.14  3.000
 ZZV  CAT   CAL  CAJ   120.99  3.000
 ZZV  HAM   CAM  CAT   119.79  3.000
 ZZV  HAM   CAM  CAK   119.10  3.000
 ZZV  CAT   CAM  CAK   121.11  3.000
 ZZV  HAN   CAN  CAY   120.35  3.000
 ZZV  HAN   CAN  CAH   119.74  3.000
 ZZV  CAY   CAN  CAH   119.91  3.000
 ZZV  H18   CAP  HAP   107.76  3.000
 ZZV  H18   CAP  NBB   111.25  3.000
 ZZV  HAP   CAP  NBB   111.01  3.000
 ZZV  H18   CAP  CAV   111.82  3.000
 ZZV  HAP   CAP  CAV   112.28  3.000
 ZZV  NBB   CAP  CAV   102.74  3.000
 ZZV  CAZ   NAQ  CAI   118.71  3.000
 ZZV  NBB   CAR  CAW   106.29  3.000
 ZZV  NBB   CAR  OAC   127.29  3.000
 ZZV  CAW   CAR  OAC   126.42  3.000
 ZZV  CAK   CAS  CAJ   122.17  3.000
 ZZV  CAK   CAS  FAG   119.01  3.000
 ZZV  CAJ   CAS  FAG   118.82  3.000
 ZZV  CAO   CAT  CAM   120.93  3.000
 ZZV  CAO   CAT  CAL   120.22  3.000
 ZZV  CAM   CAT  CAL   118.84  3.000
 ZZV  CAZ   CAU  CAW   117.29  3.000
 ZZV  CAZ   CAU  OAF   118.76  3.000
 ZZV  CAW   CAU  OAF   123.95  3.000
 ZZV  CAX   CAV  CAW   121.63  3.000
 ZZV  CAX   CAV  CAP   130.25  3.000
 ZZV  CAW   CAV  CAP   108.12  3.000
 ZZV  CAV   CAW  CAU   122.94  3.000
 ZZV  CAV   CAW  CAR   109.10  3.000
 ZZV  CAU   CAW  CAR   127.96  3.000
 ZZV  NBA   CAX  CAY   121.74  3.000
 ZZV  NBA   CAX  CAV   120.51  3.000
 ZZV  CAY   CAX  CAV   117.66  3.000
 ZZV  CAZ   CAY  CAX   120.90  3.000
 ZZV  CAZ   CAY  CAN   116.23  3.000
 ZZV  CAX   CAY  CAN   122.87  3.000
 ZZV  CAY   CAZ  CAU   119.57  3.000
 ZZV  CAY   CAZ  NAQ   123.03  3.000
 ZZV  CAU   CAZ  NAQ   117.40  3.000
 ZZV  SBC   NBA  CAX   119.95  3.000
 ZZV  SBC   NBA  CAA   121.09  3.000
 ZZV  CAX   NBA  CAA   118.67  3.000
 ZZV  CAR   NBB  CAP   113.71  3.000
 ZZV  CAR   NBB  CAO   124.65  3.000
 ZZV  CAP   NBB  CAO   121.42  3.000
 ZZV  NBA   SBC  OAE   106.85  3.000
 ZZV  NBA   SBC  OAD   107.67  3.000
 ZZV  OAE   SBC  OAD   119.56  3.000
 ZZV  NBA   SBC  CAB   106.59  3.000
 ZZV  OAE   SBC  CAB   107.94  3.000
 ZZV  OAD   SBC  CAB   107.56  3.000
 ZZV  HOAF  OAF  CAU   109.47  3.000
 ZZV  HAOA  CAO  HAO   107.19  3.000
 ZZV  HAOA  CAO  NBB   107.99  3.000
 ZZV  HAO   CAO  NBB   108.57  3.000
 ZZV  HAOA  CAO  CAT   110.62  3.000
 ZZV  HAO   CAO  CAT   110.39  3.000
 ZZV  NBB   CAO  CAT   111.93  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
 ZZV  CONST_01  CAZ  NAQ  CAI  CAH     0.00   0.0  0
 ZZV  CONST_02  CAX  CAY  CAN  CAH   180.00   0.0  0
 ZZV  CONST_03  CAZ  CAY  CAN  CAH     0.00   0.0  0
 ZZV  CONST_04  CAY  CAN  CAH  CAI     0.00   0.0  0
 ZZV  CONST_05  CAU  CAZ  NAQ  CAI   180.00   0.0  0
 ZZV  CONST_06  CAY  CAZ  NAQ  CAI     0.00   0.0  0
 ZZV  CONST_07  CAM  CAT  CAL  CAJ     0.00   0.0  0
 ZZV  CONST_08  CAM  CAK  CAS  CAJ     0.00   0.0  0
 ZZV  CONST_09  CAL  CAT  CAM  CAK     0.00   0.0  0
 ZZV  CONST_10  CAL  CAJ  CAS  CAK     0.00   0.0  0
 ZZV  CONST_11  NAQ  CAI  CAH  CAN     0.00   0.0  0
 ZZV  CONST_12  CAV  CAX  CAY  CAN   180.00   0.0  0
 ZZV  CONST_13  NAQ  CAZ  CAY  CAN     0.00   0.0  0
 ZZV  CONST_14  CAU  CAZ  CAY  CAN   180.00   0.0  0
 ZZV  CONST_15  CAW  CAU  CAZ  NAQ   180.00   0.0  0
 ZZV  CONST_16  CAX  CAY  CAZ  NAQ   180.00   0.0  0
 ZZV  CONST_17  CAT  CAL  CAJ  CAS     0.00   0.0  0
 ZZV  CONST_18  CAT  CAM  CAK  CAS     0.00   0.0  0
 ZZV  CONST_19  CAX  CAV  CAW  CAU     0.00   0.0  0
 ZZV  CONST_20  CAX  CAY  CAZ  CAU     0.00   0.0  0
 ZZV  CONST_21  CAZ  CAU  CAW  CAV     0.00   0.0  0
 ZZV  CONST_22  CAZ  CAY  CAX  CAV     0.00   0.0  0
 ZZV  CONST_23  CAY  CAZ  CAU  CAW     0.00   0.0  0
 ZZV  CONST_24  CAY  CAX  CAV  CAW     0.00   0.0  0
 ZZV  CONST_25  CAW  CAR  NBB  CAP     0.00   0.0  0
 ZZV  CONST_26  CAR  CAW  CAU  OAF     0.00   0.0  0
 ZZV  CONST_27  CAV  CAW  CAU  OAF   180.00   0.0  0
 ZZV  CONST_28  NAQ  CAZ  CAU  OAF     0.00   0.0  0
 ZZV  CONST_29  CAY  CAZ  CAU  OAF   180.00   0.0  0
 ZZV  CONST_30  CAL  CAJ  CAS  FAG   180.00   0.0  0
 ZZV  CONST_31  CAM  CAK  CAS  FAG   180.00   0.0  0
 ZZV  CONST_32  CAO  CAT  CAL  CAJ   180.00   0.0  0
 ZZV  CONST_33  CAO  CAT  CAM  CAK   180.00   0.0  0
 ZZV  CONST_34  NBA  CAX  CAY  CAN     0.00   0.0  0
 ZZV  CONST_35  NBA  CAX  CAV  CAP     0.00   0.0  0
 ZZV  CONST_36  NBA  CAX  CAV  CAW   180.00   0.0  0
 ZZV  CONST_37  NBA  CAX  CAY  CAZ   180.00   0.0  0
 ZZV  CONST_38  CAP  NBB  CAR  OAC   180.00   0.0  0
 ZZV  CONST_39  CAW  CAR  NBB  CAO   180.00   0.0  0
 ZZV  CONST_40  HAN  CAN  CAH  CAI   180.00   0.0  0
 ZZV  CONST_41  HAK  CAK  CAS  CAJ   180.00   0.0  0
 ZZV  CONST_42  HAJ  CAJ  CAS  CAK   180.00   0.0  0
 ZZV  CONST_43  HAM  CAM  CAT  CAL   180.00   0.0  0
 ZZV  CONST_44  HAL  CAL  CAT  CAM   180.00   0.0  0
 ZZV  CONST_45  HAI  CAI  CAH  CAN   180.00   0.0  0
 ZZV  CONST_46  HAH  CAH  CAI  NAQ   180.00   0.0  0
 ZZV  CONST_51  CAO  NBB  CAR  OAC     0.00   0.0  0
 ZZV  Var_01    NBB  CAO  CAT  CAL    75.31  30.0  2
 ZZV  Var_02    CAT  CAO  NBB  CAP    73.44  30.0  2
 ZZV  Var_03    HAP  CAP  NBB  CAR  -122.25  30.0  1
 ZZV  Var_04    CAX  NBA  SBC  CAB   -93.71  30.0  2
 ZZV  Var_05    HAA  CAA  NBA  CAX    65.96  30.0  3
 ZZV  Var_06    HAB  CAB  SBC  OAD    57.56  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
 ZZV  plan-1  CAJ  0.020
 ZZV  plan-1  CAK  0.020
 ZZV  plan-1  CAL  0.020
 ZZV  plan-1  CAM  0.020
 ZZV  plan-1  CAS  0.020
 ZZV  plan-1  CAT  0.020
 ZZV  plan-1  HAJ  0.020
 ZZV  plan-1  HAK  0.020
 ZZV  plan-1  HAL  0.020
 ZZV  plan-1  HAM  0.020
 ZZV  plan-1  CAO  0.020
 ZZV  plan-1  FAG  0.020
 ZZV  plan-2  CAH  0.020
 ZZV  plan-2  CAI  0.020
 ZZV  plan-2  CAN  0.020
 ZZV  plan-2  CAP  0.020
 ZZV  plan-2  NAQ  0.020
 ZZV  plan-2  CAR  0.020
 ZZV  plan-2  CAU  0.020
 ZZV  plan-2  CAV  0.020
 ZZV  plan-2  CAW  0.020
 ZZV  plan-2  CAX  0.020
 ZZV  plan-2  CAY  0.020
 ZZV  plan-2  CAZ  0.020
 ZZV  plan-2  NBA  0.020
 ZZV  plan-2  NBB  0.020
 ZZV  plan-2  HAH  0.020
 ZZV  plan-2  HAI  0.020
 ZZV  plan-2  HAN  0.020
 ZZV  plan-2  OAC  0.020
 ZZV  plan-2  OAF  0.020
 ZZV  plan-2  CAO  0.020
 ZZV  plan-3  CAA  0.020
 ZZV  plan-3  CAX  0.020
 ZZV  plan-3  NBA  0.020
 ZZV  plan-3  SBC  0.020

