# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:14:03 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
#
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
 609  609  '7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid'  ligand  33  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_609
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
 609  CAW  C  CR6    0   0.282   1.0114   0.3949  -0.0006
 609  CAR  C  CR6    0   0.113   2.4317   0.3991   0.0134
 609  CAI  C  CR16   0  -0.312   3.0873   1.6546  -0.0102
 609  CAF  C  CR16   0  -0.239   2.3809   2.8291  -0.0349
 609  CAJ  C  CR16   0  -0.283   0.9816   2.8178  -0.0306
 609  CAS  C  CR6    0  -0.182   0.3003   1.6223  -0.0149
 609  CAP  C  C      0   0.560  -1.1715   1.6551  -0.0174
 609  OAB  O  O      0  -0.414  -1.8325   2.6689  -0.0275
 609  NAX  N  NR5    0  -0.705  -1.7861   0.4114  -0.0053
 609  CAU  C  CR56   0   0.351  -3.1460   0.1258  -0.0034
 609  CAK  C  CR16   0  -0.296  -4.2877   0.9146  -0.0105
 609  CAE  C  CR16   0  -0.270  -5.5038   0.2468  -0.0068
 609  CAD  C  CR16   0  -0.261  -5.5780  -1.1504   0.0039
 609  CAH  C  CR16   0  -0.342  -4.4335  -1.9288   0.0109
 609  CAQ  C  CR56   0   0.144  -3.2048  -1.2759   0.0066
 609  NAM  N  N      0  -0.458  -1.9381  -1.8173   0.0104
 609  CAV  C  CR5    0   0.490  -1.1264  -0.8079   0.0030
 609  CAT  C  C      0  -0.080   0.3156  -0.8355  -0.0007
 609  CAL  C  C1     0  -0.315   1.0142  -2.0203  -0.0170
 609  CAG  C  C1     0  -0.300   2.4114  -2.0136  -0.0350
 609  CAO  C  C      0  -0.102   3.1343  -0.8415   0.0014
 609  CAN  C  C      0   0.376   4.6590  -0.9502   0.0517
 609  OAC  O  OC    -1  -0.579   5.1545  -1.8596  -0.6342
 609  OAA  O  O      0  -0.585   5.2545  -0.1499   0.7953
 609  HAI  H  HCR6   0   0.272   4.1655   1.6847  -0.0044
 609  HAF  H  HCR6   0   0.271   2.9064   3.7740  -0.0565
 609  HAJ  H  HCR6   0   0.275   0.4356   3.7515  -0.0441
 609  HAK  H  HCR6   0   0.277  -4.2486   1.9924  -0.0187
 609  HAE  H  HCR6   0   0.262  -6.4177   0.8259  -0.0130
 609  HAD  H  HCR6   0   0.260  -6.5488  -1.6282   0.0064
 609  HAH  H  HCR6   0   0.262  -4.4858  -3.0094   0.0193
 609  HAL  H  H      0   0.265   0.4781  -2.9605  -0.0232
 609  HAG  H  H      0   0.264   2.9367  -2.9582  -0.0668

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
 609  CAS  CAW  aromatic  1.419  0.020  1.419
 609  CAR  CAW  aromatic  1.420  0.020  1.420
 609  CAW  CAT  aromatic  1.413  0.020  1.413
 609  CAI  CAR  aromatic  1.416  0.020  1.416
 609  CAR  CAO  aromatic  1.426  0.020  1.426
 609  CAF  CAI  aromatic  1.371  0.020  1.371
 609  CAI  HAI  single    0.930  0.020  1.080
 609  CAF  CAJ  aromatic  1.399  0.020  1.399
 609  CAF  HAF  single    0.930  0.020  1.080
 609  CAJ  CAS  aromatic  1.376  0.020  1.376
 609  CAJ  HAJ  single    0.930  0.020  1.080
 609  CAS  CAP  single    1.472  0.020  1.472
 609  OAB  CAP  double    1.210  0.020  1.210
 609  CAP  NAX  single    1.387  0.020  1.387
 609  NAX  CAV  aromatic  1.386  0.020  1.386
 609  NAX  CAU  aromatic  1.390  0.020  1.390
 609  CAK  CAU  aromatic  1.388  0.020  1.388
 609  CAU  CAQ  aromatic  1.403  0.020  1.403
 609  CAK  CAE  aromatic  1.387  0.020  1.387
 609  CAK  HAK  single    0.930  0.020  1.080
 609  CAE  CAD  aromatic  1.399  0.020  1.399
 609  CAE  HAE  single    0.930  0.020  1.080
 609  CAD  CAH  aromatic  1.384  0.020  1.384
 609  CAD  HAD  single    0.930  0.020  1.080
 609  CAQ  CAH  aromatic  1.391  0.020  1.391
 609  CAH  HAH  single    0.930  0.020  1.080
 609  NAM  CAQ  aromatic  1.378  0.020  1.378
 609  CAV  NAM  aromatic  1.295  0.020  1.295
 609  CAT  CAV  aromatic  1.442  0.020  1.442
 609  CAT  CAL  aromatic  1.376  0.020  1.376
 609  CAG  CAL  aromatic  1.397  0.020  1.397
 609  CAL  HAL  single    0.930  0.020  1.080
 609  CAO  CAG  aromatic  1.378  0.020  1.378
 609  CAG  HAG  single    0.930  0.020  1.080
 609  CAN  CAO  single    1.529  0.020  1.529
 609  OAA  CAN  deloc     1.244  0.020  1.244
 609  CAN  OAC  deloc     1.242  0.020  1.242

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
 609  CAT  CAW  CAS  120.42  3.000
 609  CAT  CAW  CAR  119.66  3.000
 609  CAS  CAW  CAR  119.92  3.000
 609  CAO  CAR  CAI  122.89  3.000
 609  CAO  CAR  CAW  119.34  3.000
 609  CAI  CAR  CAW  117.73  3.000
 609  HAI  CAI  CAF  119.42  3.000
 609  HAI  CAI  CAR  119.17  3.000
 609  CAF  CAI  CAR  121.41  3.000
 609  HAF  CAF  CAJ  119.54  3.000
 609  HAF  CAF  CAI  119.91  3.000
 609  CAJ  CAF  CAI  120.55  3.000
 609  HAJ  CAJ  CAS  120.01  3.000
 609  HAJ  CAJ  CAF  119.85  3.000
 609  CAS  CAJ  CAF  120.14  3.000
 609  CAP  CAS  CAJ  118.40  3.000
 609  CAP  CAS  CAW  121.36  3.000
 609  CAJ  CAS  CAW  120.24  3.000
 609  NAX  CAP  OAB  120.60  3.000
 609  NAX  CAP  CAS  115.02  3.000
 609  OAB  CAP  CAS  124.38  3.000
 609  CAV  NAX  CAU  106.56  3.000
 609  CAU  NAX  CAP  128.16  3.000
 609  CAV  NAX  CAP  125.29  3.000
 609  CAQ  CAU  CAK  122.24  3.000
 609  CAQ  CAU  NAX  104.26  3.000
 609  CAK  CAU  NAX  133.50  3.000
 609  HAK  CAK  CAE  120.85  3.000
 609  HAK  CAK  CAU  122.57  3.000
 609  CAE  CAK  CAU  116.58  3.000
 609  HAE  CAE  CAD  119.33  3.000
 609  HAE  CAE  CAK  118.86  3.000
 609  CAD  CAE  CAK  121.81  3.000
 609  HAD  CAD  CAH  119.57  3.000
 609  HAD  CAD  CAE  119.24  3.000
 609  CAH  CAD  CAE  121.19  3.000
 609  HAH  CAH  CAQ  120.75  3.000
 609  HAH  CAH  CAD  121.45  3.000
 609  CAQ  CAH  CAD  117.79  3.000
 609  NAM  CAQ  CAH  128.88  3.000
 609  NAM  CAQ  CAU  110.74  3.000
 609  CAH  CAQ  CAU  120.39  3.000
 609  CAV  NAM  CAQ  105.66  3.000
 609  CAT  CAV  NAM  127.71  3.000
 609  CAT  CAV  NAX  119.51  3.000
 609  NAM  CAV  NAX  112.78  3.000
 609  CAL  CAT  CAV  121.62  3.000
 609  CAL  CAT  CAW  119.98  3.000
 609  CAV  CAT  CAW  118.39  3.000
 609  HAL  CAL  CAG  119.96  3.000
 609  HAL  CAL  CAT  119.78  3.000
 609  CAG  CAL  CAT  120.26  3.000
 609  HAG  CAG  CAO  119.28  3.000
 609  HAG  CAG  CAL  118.81  3.000
 609  CAO  CAG  CAL  121.90  3.000
 609  CAN  CAO  CAG  117.62  3.000
 609  CAN  CAO  CAR  123.56  3.000
 609  CAG  CAO  CAR  118.82  3.000
 609  OAA  CAN  OAC  127.59  3.000
 609  OAC  CAN  CAO  115.56  3.000
 609  OAA  CAN  CAO  116.82  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
 609  CONST_01  CAF  CAJ  CAS  CAW    0.00   0.0  0
 609  CONST_02  CAF  CAI  CAR  CAW    0.00   0.0  0
 609  CONST_03  CAG  CAO  CAR  CAW    0.00   0.0  0
 609  CONST_04  NAX  CAV  CAT  CAW    0.00   0.0  0
 609  CONST_05  NAM  CAV  CAT  CAW  180.00   0.0  0
 609  CONST_06  CAG  CAL  CAT  CAW    0.00   0.0  0
 609  CONST_07  CAJ  CAS  CAW  CAR    0.00   0.0  0
 609  CONST_08  CAV  CAT  CAW  CAR  180.00   0.0  0
 609  CONST_09  CAL  CAT  CAW  CAR    0.00   0.0  0
 609  CONST_10  CAJ  CAF  CAI  CAR    0.00   0.0  0
 609  CONST_11  CAL  CAG  CAO  CAR    0.00   0.0  0
 609  CONST_12  CAS  CAW  CAR  CAI    0.00   0.0  0
 609  CONST_13  CAT  CAW  CAR  CAI  180.00   0.0  0
 609  CONST_14  CAG  CAO  CAR  CAI  180.00   0.0  0
 609  CONST_15  CAS  CAJ  CAF  CAI    0.00   0.0  0
 609  CONST_16  CAO  CAR  CAI  CAF  180.00   0.0  0
 609  CONST_17  CAT  CAW  CAS  CAJ  180.00   0.0  0
 609  CONST_18  CAO  CAR  CAW  CAS  180.00   0.0  0
 609  CONST_19  CAV  CAT  CAW  CAS    0.00   0.0  0
 609  CONST_20  CAL  CAT  CAW  CAS  180.00   0.0  0
 609  CONST_21  CAQ  NAM  CAV  NAX    0.00   0.0  0
 609  CONST_22  CAL  CAT  CAV  NAX  180.00   0.0  0
 609  CONST_23  CAE  CAK  CAU  NAX  180.00   0.0  0
 609  CONST_24  CAH  CAQ  CAU  NAX  180.00   0.0  0
 609  CONST_25  NAM  CAQ  CAU  NAX    0.00   0.0  0
 609  CONST_26  NAM  CAV  NAX  CAU    0.00   0.0  0
 609  CONST_27  CAT  CAV  NAX  CAU  180.00   0.0  0
 609  CONST_28  CAD  CAE  CAK  CAU    0.00   0.0  0
 609  CONST_29  CAD  CAH  CAQ  CAU    0.00   0.0  0
 609  CONST_30  CAV  NAM  CAQ  CAU    0.00   0.0  0
 609  CONST_31  CAV  NAX  CAU  CAK  180.00   0.0  0
 609  CONST_32  CAH  CAQ  CAU  CAK    0.00   0.0  0
 609  CONST_33  NAM  CAQ  CAU  CAK  180.00   0.0  0
 609  CONST_34  CAH  CAD  CAE  CAK    0.00   0.0  0
 609  CONST_35  CAQ  CAU  CAK  CAE    0.00   0.0  0
 609  CONST_36  CAQ  CAH  CAD  CAE    0.00   0.0  0
 609  CONST_37  NAM  CAQ  CAH  CAD  180.00   0.0  0
 609  CONST_38  CAV  NAM  CAQ  CAH  180.00   0.0  0
 609  CONST_39  CAV  NAX  CAU  CAQ    0.00   0.0  0
 609  CONST_40  CAT  CAV  NAM  CAQ  180.00   0.0  0
 609  CONST_41  CAL  CAT  CAV  NAM    0.00   0.0  0
 609  CONST_42  CAG  CAL  CAT  CAV  180.00   0.0  0
 609  CONST_43  CAO  CAR  CAW  CAT    0.00   0.0  0
 609  CONST_44  CAO  CAG  CAL  CAT    0.00   0.0  0
 609  CONST_45  CAN  CAO  CAR  CAW  180.00   0.0  0
 609  CONST_46  CAN  CAO  CAR  CAI    0.00   0.0  0
 609  CONST_47  CAN  CAO  CAG  CAL  180.00   0.0  0
 609  CONST_48  HAJ  CAJ  CAS  CAW  180.00   0.0  0
 609  CONST_49  HAI  CAI  CAR  CAW  180.00   0.0  0
 609  CONST_50  HAL  CAL  CAT  CAW  180.00   0.0  0
 609  CONST_51  HAF  CAF  CAI  CAR  180.00   0.0  0
 609  CONST_52  HAG  CAG  CAO  CAR  180.00   0.0  0
 609  CONST_53  HAK  CAK  CAU  NAX    0.00   0.0  0
 609  CONST_54  HAE  CAE  CAK  CAU  180.00   0.0  0
 609  CONST_55  HAH  CAH  CAQ  CAU  180.00   0.0  0
 609  CONST_56  HAD  CAD  CAE  CAK  180.00   0.0  0
 609  Var_01    OAA  CAN  CAO  CAR   38.96  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
 609  plan-1  CAW  0.020
 609  plan-1  CAR  0.020
 609  plan-1  CAI  0.020
 609  plan-1  CAF  0.020
 609  plan-1  CAJ  0.020
 609  plan-1  CAS  0.020
 609  plan-1  CAP  0.020
 609  plan-1  OAB  0.020
 609  plan-1  NAX  0.020
 609  plan-1  CAU  0.020
 609  plan-1  CAK  0.020
 609  plan-1  CAE  0.020
 609  plan-1  CAD  0.020
 609  plan-1  CAH  0.020
 609  plan-1  CAQ  0.020
 609  plan-1  NAM  0.020
 609  plan-1  CAV  0.020
 609  plan-1  CAT  0.020
 609  plan-1  CAL  0.020
 609  plan-1  CAG  0.020
 609  plan-1  CAO  0.020
 609  plan-1  CAN  0.020
 609  plan-1  HAI  0.020
 609  plan-1  HAF  0.020
 609  plan-1  HAJ  0.020
 609  plan-1  HAK  0.020
 609  plan-1  HAE  0.020
 609  plan-1  HAD  0.020
 609  plan-1  HAH  0.020
 609  plan-1  HAL  0.020
 609  plan-1  HAG  0.020
 609  plan-2  CAO  0.020
 609  plan-2  CAN  0.020
 609  plan-2  OAC  0.020
 609  plan-2  OAA  0.020

