# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 08:11:02 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
#
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
 L6Y  L6Y  2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione  ligand  35  24  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L6Y
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
 L6Y  OAO  O  O     0  -0.407   3.7069  -2.3561   0.5147
 L6Y  CAN  C  CR6   0   0.556   3.1550  -1.3038   0.2908
 L6Y  NAM  N  NR6   0  -0.318   3.8536  -0.1144   0.3272
 L6Y  OAX  O  OH1   0  -0.525   5.1761  -0.2397   0.6185
 L6Y  CAK  C  CR6   0   0.557   3.3803   1.1599   0.1009
 L6Y  OAL  O  O     0  -0.441   4.1497   2.0974   0.1933
 L6Y  CAJ  C  CR66  0  -0.145   1.9562   1.2658  -0.2242
 L6Y  CAI  C  CR16  0  -0.281   1.4074   2.5014  -0.4708
 L6Y  CAH  C  CR16  0  -0.238   0.0476   2.6135  -0.7931
 L6Y  CAG  C  CR16  0  -0.330  -0.7453   1.4983  -0.8545
 L6Y  CAF  C  CR66  0   0.156  -0.2150   0.2127  -0.5956
 L6Y  CAE  C  C     0   0.304   1.1612   0.1012  -0.2855
 L6Y  CAD  C  CR66  0  -0.189   1.7267  -1.1683  -0.0430
 L6Y  CAC  C  CR16  0  -0.283   0.9483  -2.2965  -0.1239
 L6Y  CAB  C  CR16  0  -0.284  -0.4123  -2.1966  -0.4428
 L6Y  CAA  C  CR6   0  -0.069  -0.9945  -0.9718  -0.6556
 L6Y  CAP  C  C     0   0.342  -2.4553  -0.9374  -0.9990
 L6Y  OAQ  O  O     0  -0.360  -2.8341  -1.4724  -2.0176
 L6Y  CAR  C  CR6   0  -0.044  -3.3881  -0.2793  -0.0577
 L6Y  CAS  C  CR16  0  -0.260  -4.6886   0.0085  -0.4780
 L6Y  CAT  C  CR16  0  -0.242  -5.5817   0.6107   0.3905
 L6Y  CAU  C  CR16  0  -0.242  -5.1907   0.9158   1.6900
 L6Y  CAV  C  CR16  0  -0.238  -3.9036   0.6213   2.1186
 L6Y  CAW  C  CR16  0  -0.269  -3.0017   0.0312   1.2465
 L6Y  H1   H  HOH1  0   0.485   5.4790   0.6758   0.7499
 L6Y  H2   H  HCR6  0   0.285   2.0230   3.3893  -0.4210
 L6Y  H3   H  HCR6  0   0.284  -0.3739   3.5878  -0.9955
 L6Y  H4   H  HCR6  0   0.276  -1.7898   1.6128  -1.1120
 L6Y  H5   H  HCR6  0   0.285   1.3803  -3.2710   0.0576
 L6Y  H6   H  HCR6  0   0.286  -1.0067  -3.0985  -0.4997
 L6Y  H7   H  HCR6  0   0.270  -4.9946  -0.2297  -1.4881
 L6Y  H8   H  HCR6  0   0.268  -6.5848   0.8430   0.0585
 L6Y  H9   H  HCR6  0   0.272  -5.8921   1.3836   2.3687
 L6Y  H10  H  HCR6  0   0.270  -3.6018   0.8519   3.1314
 L6Y  H11  H  HCR6  0   0.269  -2.0029  -0.1974   1.5956

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
 L6Y  CAV  CAU  aromatic  1.388  0.020  1.388
 L6Y  CAV  CAW  aromatic  1.386  0.020  1.386
 L6Y  CAU  CAT  aromatic  1.391  0.020  1.391
 L6Y  CAW  CAR  aromatic  1.395  0.020  1.395
 L6Y  CAT  CAS  aromatic  1.384  0.020  1.384
 L6Y  CAR  CAS  aromatic  1.397  0.020  1.397
 L6Y  CAR  CAP  single    1.480  0.020  1.480
 L6Y  OAQ  CAP  double    1.211  0.020  1.211
 L6Y  CAP  CAA  single    1.501  0.020  1.501
 L6Y  CAA  CAB  aromatic  1.373  0.020  1.373
 L6Y  CAA  CAF  aromatic  1.419  0.020  1.419
 L6Y  CAB  CAC  aromatic  1.401  0.020  1.401
 L6Y  CAG  CAF  aromatic  1.415  0.020  1.415
 L6Y  CAG  CAH  aromatic  1.370  0.020  1.370
 L6Y  CAF  CAE  aromatic  1.415  0.020  1.415
 L6Y  CAH  CAI  aromatic  1.402  0.020  1.402
 L6Y  CAC  CAD  aromatic  1.373  0.020  1.373
 L6Y  CAE  CAD  aromatic  1.411  0.020  1.411
 L6Y  CAE  CAJ  aromatic  1.411  0.020  1.411
 L6Y  CAD  CAN  single    1.473  0.020  1.473
 L6Y  CAI  CAJ  aromatic  1.374  0.020  1.374
 L6Y  CAJ  CAK  single    1.465  0.020  1.465
 L6Y  CAN  OAO  double    1.209  0.020  1.209
 L6Y  CAN  NAM  single    1.380  0.020  1.380
 L6Y  CAK  NAM  single    1.378  0.020  1.378
 L6Y  CAK  OAL  double    1.216  0.020  1.216
 L6Y  NAM  OAX  single    1.360  0.020  1.360
 L6Y  OAX  H1   single    0.850  0.020  0.980
 L6Y  CAI  H2   single    0.930  0.020  1.080
 L6Y  CAH  H3   single    0.930  0.020  1.080
 L6Y  CAG  H4   single    0.930  0.020  1.080
 L6Y  CAC  H5   single    0.930  0.020  1.080
 L6Y  CAB  H6   single    0.930  0.020  1.080
 L6Y  CAS  H7   single    0.930  0.020  1.080
 L6Y  CAT  H8   single    0.930  0.020  1.080
 L6Y  CAU  H9   single    0.930  0.020  1.080
 L6Y  CAV  H10  single    0.930  0.020  1.080
 L6Y  CAW  H11  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
 L6Y  CAD  CAN  NAM  114.68  3.000
 L6Y  NAM  CAN  OAO  120.94  3.000
 L6Y  CAD  CAN  OAO  124.38  3.000
 L6Y  CAK  NAM  OAX  117.02  3.000
 L6Y  OAX  NAM  CAN  114.74  3.000
 L6Y  CAK  NAM  CAN  128.23  3.000
 L6Y  H1   OAX  NAM  104.18  3.000
 L6Y  CAJ  CAK  OAL  125.19  3.000
 L6Y  OAL  CAK  NAM  118.88  3.000
 L6Y  CAJ  CAK  NAM  115.93  3.000
 L6Y  CAE  CAJ  CAI  120.61  3.000
 L6Y  CAI  CAJ  CAK  119.55  3.000
 L6Y  CAE  CAJ  CAK  119.85  3.000
 L6Y  H2   CAI  CAH  119.81  3.000
 L6Y  H2   CAI  CAJ  120.16  3.000
 L6Y  CAH  CAI  CAJ  120.03  3.000
 L6Y  H3   CAH  CAG  119.99  3.000
 L6Y  H3   CAH  CAI  119.57  3.000
 L6Y  CAG  CAH  CAI  120.44  3.000
 L6Y  H4   CAG  CAF  120.11  3.000
 L6Y  H4   CAG  CAH  118.90  3.000
 L6Y  CAF  CAG  CAH  120.98  3.000
 L6Y  CAA  CAF  CAE  118.53  3.000
 L6Y  CAE  CAF  CAG  118.44  3.000
 L6Y  CAA  CAF  CAG  123.01  3.000
 L6Y  CAD  CAE  CAF  119.89  3.000
 L6Y  CAD  CAE  CAJ  120.62  3.000
 L6Y  CAF  CAE  CAJ  119.49  3.000
 L6Y  CAC  CAD  CAE  120.13  3.000
 L6Y  CAE  CAD  CAN  120.69  3.000
 L6Y  CAC  CAD  CAN  119.18  3.000
 L6Y  H5   CAC  CAB  119.37  3.000
 L6Y  H5   CAC  CAD  120.27  3.000
 L6Y  CAB  CAC  CAD  120.36  3.000
 L6Y  H6   CAB  CAA  120.18  3.000
 L6Y  H6   CAB  CAC  119.09  3.000
 L6Y  CAA  CAB  CAC  120.72  3.000
 L6Y  CAP  CAA  CAB  117.95  3.000
 L6Y  CAB  CAA  CAF  120.34  3.000
 L6Y  CAP  CAA  CAF  121.68  3.000
 L6Y  CAR  CAP  OAQ  122.30  3.000
 L6Y  OAQ  CAP  CAA  119.12  3.000
 L6Y  CAR  CAP  CAA  118.57  3.000
 L6Y  CAW  CAR  CAS  119.56  3.000
 L6Y  CAS  CAR  CAP  119.16  3.000
 L6Y  CAW  CAR  CAP  121.27  3.000
 L6Y  H7   CAS  CAT  119.95  3.000
 L6Y  H7   CAS  CAR  119.92  3.000
 L6Y  CAT  CAS  CAR  120.12  3.000
 L6Y  H8   CAT  CAU  120.02  3.000
 L6Y  H8   CAT  CAS  119.95  3.000
 L6Y  CAU  CAT  CAS  120.03  3.000
 L6Y  H9   CAU  CAV  119.93  3.000
 L6Y  H9   CAU  CAT  119.90  3.000
 L6Y  CAV  CAU  CAT  120.17  3.000
 L6Y  H10  CAV  CAW  119.89  3.000
 L6Y  H10  CAV  CAU  120.17  3.000
 L6Y  CAW  CAV  CAU  119.95  3.000
 L6Y  H11  CAW  CAV  119.16  3.000
 L6Y  H11  CAW  CAR  120.66  3.000
 L6Y  CAV  CAW  CAR  120.17  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
 L6Y  CONST_01  CAA  CAF  CAE  CAJ  180.00   0.0  0
 L6Y  CONST_02  CAG  CAF  CAE  CAJ    0.00   0.0  0
 L6Y  CONST_03  CAC  CAD  CAE  CAJ  180.00   0.0  0
 L6Y  CONST_04  CAG  CAH  CAI  CAJ    0.00   0.0  0
 L6Y  CONST_05  CAF  CAG  CAH  CAI    0.00   0.0  0
 L6Y  CONST_06  CAF  CAE  CAJ  CAI    0.00   0.0  0
 L6Y  CONST_07  CAD  CAE  CAJ  CAI  180.00   0.0  0
 L6Y  CONST_08  CAA  CAF  CAG  CAH  180.00   0.0  0
 L6Y  CONST_09  CAE  CAF  CAG  CAH    0.00   0.0  0
 L6Y  CONST_10  CAE  CAJ  CAI  CAH    0.00   0.0  0
 L6Y  CONST_11  CAB  CAA  CAF  CAG  180.00   0.0  0
 L6Y  CONST_12  CAD  CAE  CAF  CAG  180.00   0.0  0
 L6Y  CONST_13  CAC  CAB  CAA  CAF    0.00   0.0  0
 L6Y  CONST_14  CAC  CAD  CAE  CAF    0.00   0.0  0
 L6Y  CONST_15  CAB  CAA  CAF  CAE    0.00   0.0  0
 L6Y  CONST_16  CAB  CAC  CAD  CAE    0.00   0.0  0
 L6Y  CONST_17  CAA  CAB  CAC  CAD    0.00   0.0  0
 L6Y  CONST_18  CAA  CAF  CAE  CAD    0.00   0.0  0
 L6Y  CONST_19  CAU  CAV  CAW  CAR    0.00   0.0  0
 L6Y  CONST_20  CAU  CAT  CAS  CAR    0.00   0.0  0
 L6Y  CONST_21  CAV  CAU  CAT  CAS    0.00   0.0  0
 L6Y  CONST_22  CAV  CAW  CAR  CAS    0.00   0.0  0
 L6Y  CONST_23  CAW  CAV  CAU  CAT    0.00   0.0  0
 L6Y  CONST_24  CAW  CAR  CAS  CAT    0.00   0.0  0
 L6Y  CONST_25  CAD  CAN  NAM  CAK    0.00   0.0  0
 L6Y  CONST_26  CAP  CAA  CAF  CAG    0.00   0.0  0
 L6Y  CONST_27  CAP  CAA  CAF  CAE  180.00   0.0  0
 L6Y  CONST_28  CAP  CAA  CAB  CAC  180.00   0.0  0
 L6Y  CONST_29  CAV  CAW  CAR  CAP  180.00   0.0  0
 L6Y  CONST_30  CAT  CAS  CAR  CAP  180.00   0.0  0
 L6Y  CONST_31  CAK  NAM  CAN  OAO  180.00   0.0  0
 L6Y  CONST_32  CAD  CAN  NAM  OAX  180.00   0.0  0
 L6Y  CONST_33  H5   CAC  CAD  CAN    0.00   0.0  0
 L6Y  CONST_34  H2   CAI  CAJ  CAK    0.00   0.0  0
 L6Y  CONST_35  H3   CAH  CAI  CAJ  180.00   0.0  0
 L6Y  CONST_36  H4   CAG  CAH  CAI  180.00   0.0  0
 L6Y  CONST_37  H6   CAB  CAA  CAF  180.00   0.0  0
 L6Y  CONST_38  H10  CAV  CAW  CAR  180.00   0.0  0
 L6Y  CONST_39  H8   CAT  CAS  CAR  180.00   0.0  0
 L6Y  CONST_40  H9   CAU  CAT  CAS  180.00   0.0  0
 L6Y  CONST_41  H11  CAW  CAR  CAS  180.00   0.0  0
 L6Y  CONST_42  H7   CAS  CAT  CAU  180.00   0.0  0
 L6Y  CONST_43  OAX  NAM  CAN  OAO    0.00   0.0  0
 L6Y  Var_01    CAR  CAP  CAA  CAF  -66.09  30.0  2
 L6Y  Var_02    CAW  CAR  CAP  CAA  -14.59  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
 L6Y  plan-1  CAP  0.020
 L6Y  plan-1  CAR  0.020
 L6Y  plan-1  CAS  0.020
 L6Y  plan-1  CAT  0.020
 L6Y  plan-1  CAU  0.020
 L6Y  plan-1  CAV  0.020
 L6Y  plan-1  CAW  0.020
 L6Y  plan-1  H7   0.020
 L6Y  plan-1  H8   0.020
 L6Y  plan-1  H9   0.020
 L6Y  plan-1  H10  0.020
 L6Y  plan-1  H11  0.020
 L6Y  plan-2  OAO  0.020
 L6Y  plan-2  CAN  0.020
 L6Y  plan-2  NAM  0.020
 L6Y  plan-2  OAX  0.020
 L6Y  plan-2  CAK  0.020
 L6Y  plan-2  OAL  0.020
 L6Y  plan-2  CAJ  0.020
 L6Y  plan-2  CAI  0.020
 L6Y  plan-2  CAH  0.020
 L6Y  plan-2  CAG  0.020
 L6Y  plan-2  CAF  0.020
 L6Y  plan-2  CAE  0.020
 L6Y  plan-2  CAD  0.020
 L6Y  plan-2  CAC  0.020
 L6Y  plan-2  CAB  0.020
 L6Y  plan-2  CAA  0.020
 L6Y  plan-2  CAP  0.020
 L6Y  plan-2  H2   0.020
 L6Y  plan-2  H3   0.020
 L6Y  plan-2  H4   0.020
 L6Y  plan-2  H5   0.020
 L6Y  plan-2  H6   0.020
 L6Y  plan-3  CAA  0.020
 L6Y  plan-3  CAP  0.020
 L6Y  plan-3  OAQ  0.020
 L6Y  plan-3  CAR  0.020

