# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 17:33:17 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
#
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
 8LW  8LW  2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione  ligand  45  28  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8LW
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
 8LW  CAK  C  CH3   0  -0.740  -0.3711  -0.0032  -2.8479
 8LW  CAJ  C  CR6   0   0.079  -1.2802   0.0065  -1.6530
 8LW  CAI  C  CR16  0  -0.391  -2.6667   0.0141  -1.8266
 8LW  CAH  C  CR56  0   0.363  -3.4742   0.0222  -0.7074
 8LW  NAF  N  NR5   0  -0.585  -4.8421   0.0303  -0.5666
 8LW  CAG  C  CH3   0  -0.536  -5.7916   0.0312  -1.6494
 8LW  CAD  C  CR5   0   0.657  -5.1760   0.0358   0.7696
 8LW  OAE  O  O     0  -0.501  -6.2988   0.0430   1.2416
 8LW  NAB  N  NR5   0  -0.586  -3.9887   0.0316   1.4632
 8LW  CAC  C  CH3   0  -0.534  -3.8733   0.0340   2.8985
 8LW  CAA  C  CR56  0   0.318  -2.9332   0.0230   0.5801
 8LW  CBB  C  CR16  0  -0.324  -1.5701   0.0157   0.7774
 8LW  CAL  C  CR6   0   0.273  -0.7650   0.0077  -0.3569
 8LW  NAM  N  NR6   0  -0.724   0.6546   0.0007  -0.1718
 8LW  CAN  C  CR6   0   0.545   1.2913   1.2355  -0.1025
 8LW  OAO  O  O     0  -0.416   0.6485   2.2577  -0.1963
 8LW  CAP  C  CR66  0  -0.140   2.7512   1.2170   0.0782
 8LW  CAY  C  C     0   0.289   3.4351  -0.0126   0.1659
 8LW  CAQ  C  CR16  0  -0.289   3.4467   2.4016   0.1538
 8LW  CAR  C  CR16  0  -0.249   4.8403   2.3990   0.3187
 8LW  CAS  C  CR16  0  -0.299   5.5237   1.2141   0.4031
 8LW  CAT  C  CR66  0   0.115   4.8397  -0.0192   0.3305
 8LW  CAU  C  CR16  0  -0.299   5.5107  -1.2587   0.4149
 8LW  CAV  C  CR16  0  -0.249   4.8150  -2.4372   0.3411
 8LW  CAW  C  CR16  0  -0.289   3.4212  -2.4268   0.1757
 8LW  CAX  C  CR66  0  -0.140   2.7383  -1.2355   0.0890
 8LW  CAZ  C  CR6   0   0.545   1.2783  -1.2403  -0.0920
 8LW  OBA  O  O     0  -0.416   0.6247  -2.2563  -0.1769
 8LW  H1   H  HCH3  0   0.249   0.2701  -0.8860  -2.8647
 8LW  H2   H  HCH3  0   0.258  -0.9484  -0.0047  -3.7711
 8LW  H3   H  HCH3  0   0.249   0.2785   0.8733  -2.8729
 8LW  H4   H  HCR6  0   0.272  -3.0877   0.0135  -2.8240
 8LW  H5   H  HCH3  0   0.256  -5.6718  -0.8579  -2.2679
 8LW  H6   H  HCH3  0   0.269  -6.7969   0.0370  -1.2395
 8LW  H7   H  HCH3  0   0.256  -5.6637   0.9150  -2.2736
 8LW  H8   H  HCH3  0   0.268  -4.8681   0.0417   3.3333
 8LW  H9   H  HCH3  0   0.256  -3.3477  -0.8558   3.2443
 8LW  H10  H  HCH3  0   0.256  -3.3357   0.9181   3.2403
 8LW  H11  H  HCR6  0   0.277  -1.1340   0.0163   1.7681
 8LW  H12  H  HCR6  0   0.277   2.9188   3.3433   0.0847
 8LW  H13  H  HCR6  0   0.276   5.3711   3.3391   0.3771
 8LW  H14  H  HCR6  0   0.276   6.5996   1.2115   0.5257
 8LW  H15  H  HCR6  0   0.277   6.5865  -1.2664   0.5379
 8LW  H16  H  HCR6  0   0.276   5.3363  -3.3820   0.4088
 8LW  H17  H  HCR6  0   0.277   2.8831  -3.3632   0.1148

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
 8LW  OAE  CAD  double    1.218  0.020  1.218
 8LW  CAD  NAB  single    1.375  0.020  1.375
 8LW  CAD  NAF  single    1.377  0.020  1.377
 8LW  CAC  NAB  single    1.440  0.020  1.440
 8LW  CAG  NAF  single    1.440  0.020  1.440
 8LW  NAB  CAA  single    1.376  0.020  1.376
 8LW  NAF  CAH  single    1.375  0.020  1.375
 8LW  OAO  CAN  double    1.211  0.020  1.211
 8LW  CAA  CAH  aromatic  1.397  0.020  1.397
 8LW  CAA  CBB  aromatic  1.377  0.020  1.377
 8LW  CAH  CAI  aromatic  1.380  0.020  1.380
 8LW  CAQ  CAR  aromatic  1.403  0.020  1.403
 8LW  CAQ  CAP  aromatic  1.376  0.020  1.376
 8LW  CBB  CAL  aromatic  1.391  0.020  1.391
 8LW  CAI  CAJ  aromatic  1.397  0.020  1.397
 8LW  CAN  CAP  single    1.471  0.020  1.471
 8LW  CAN  NAM  single    1.391  0.020  1.391
 8LW  CAR  CAS  aromatic  1.370  0.020  1.370
 8LW  CAJ  CAL  aromatic  1.395  0.020  1.395
 8LW  CAJ  CAK  single    1.501  0.020  1.501
 8LW  CAL  NAM  single    1.432  0.020  1.432
 8LW  CAP  CAY  aromatic  1.410  0.020  1.410
 8LW  NAM  CAZ  single    1.391  0.020  1.391
 8LW  CAS  CAT  aromatic  1.412  0.020  1.412
 8LW  CAY  CAT  aromatic  1.414  0.020  1.414
 8LW  CAY  CAX  aromatic  1.410  0.020  1.410
 8LW  CAZ  CAX  single    1.471  0.020  1.471
 8LW  CAZ  OBA  double    1.211  0.020  1.211
 8LW  CAT  CAU  aromatic  1.412  0.020  1.412
 8LW  CAX  CAW  aromatic  1.376  0.020  1.376
 8LW  CAU  CAV  aromatic  1.371  0.020  1.371
 8LW  CAW  CAV  aromatic  1.404  0.020  1.404
 8LW  CAK  H1   single    0.970  0.020  1.090
 8LW  CAK  H2   single    0.970  0.020  1.090
 8LW  CAK  H3   single    0.970  0.020  1.090
 8LW  CAI  H4   single    0.930  0.020  1.080
 8LW  CAG  H5   single    0.970  0.020  1.090
 8LW  CAG  H6   single    0.970  0.020  1.090
 8LW  CAG  H7   single    0.970  0.020  1.090
 8LW  CAC  H8   single    0.970  0.020  1.090
 8LW  CAC  H9   single    0.970  0.020  1.090
 8LW  CAC  H10  single    0.970  0.020  1.090
 8LW  CBB  H11  single    0.930  0.020  1.080
 8LW  CAQ  H12  single    0.930  0.020  1.080
 8LW  CAR  H13  single    0.930  0.020  1.080
 8LW  CAS  H14  single    0.930  0.020  1.080
 8LW  CAU  H15  single    0.930  0.020  1.080
 8LW  CAV  H16  single    0.930  0.020  1.080
 8LW  CAW  H17  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
 8LW  H3   CAK  H2   107.30  3.000
 8LW  H3   CAK  H1   107.44  3.000
 8LW  H2   CAK  H1   107.31  3.000
 8LW  H3   CAK  CAJ  111.92  3.000
 8LW  H2   CAK  CAJ  110.71  3.000
 8LW  H1   CAK  CAJ  111.92  3.000
 8LW  CAL  CAJ  CAI  118.82  3.000
 8LW  CAL  CAJ  CAK  121.06  3.000
 8LW  CAI  CAJ  CAK  120.13  3.000
 8LW  H4   CAI  CAH  121.30  3.000
 8LW  H4   CAI  CAJ  120.02  3.000
 8LW  CAH  CAI  CAJ  118.67  3.000
 8LW  CAA  CAH  NAF  106.91  3.000
 8LW  CAA  CAH  CAI  121.40  3.000
 8LW  NAF  CAH  CAI  131.69  3.000
 8LW  CAD  NAF  CAG  124.72  3.000
 8LW  CAG  NAF  CAH  125.37  3.000
 8LW  CAD  NAF  CAH  109.91  3.000
 8LW  H7   CAG  H6   108.70  3.000
 8LW  H7   CAG  H5   108.89  3.000
 8LW  H6   CAG  H5   108.69  3.000
 8LW  H7   CAG  NAF  110.73  3.000
 8LW  H6   CAG  NAF  109.06  3.000
 8LW  H5   CAG  NAF  110.72  3.000
 8LW  NAB  CAD  OAE  126.91  3.000
 8LW  NAB  CAD  NAF  106.26  3.000
 8LW  OAE  CAD  NAF  126.83  3.000
 8LW  CAA  NAB  CAC  125.32  3.000
 8LW  CAA  NAB  CAD  109.79  3.000
 8LW  CAC  NAB  CAD  124.89  3.000
 8LW  H10  CAC  H9   108.96  3.000
 8LW  H10  CAC  H8   108.70  3.000
 8LW  H9   CAC  H8   108.71  3.000
 8LW  H10  CAC  NAB  110.71  3.000
 8LW  H9   CAC  NAB  110.71  3.000
 8LW  H8   CAC  NAB  109.01  3.000
 8LW  CBB  CAA  NAB  131.85  3.000
 8LW  CBB  CAA  CAH  121.02  3.000
 8LW  NAB  CAA  CAH  107.13  3.000
 8LW  H11  CBB  CAL  120.87  3.000
 8LW  H11  CBB  CAA  122.00  3.000
 8LW  CAL  CBB  CAA  117.13  3.000
 8LW  NAM  CAL  CBB  117.94  3.000
 8LW  NAM  CAL  CAJ  119.11  3.000
 8LW  CBB  CAL  CAJ  122.95  3.000
 8LW  CAZ  NAM  CAN  125.72  3.000
 8LW  CAZ  NAM  CAL  117.15  3.000
 8LW  CAN  NAM  CAL  117.12  3.000
 8LW  CAP  CAN  OAO  123.15  3.000
 8LW  CAP  CAN  NAM  116.69  3.000
 8LW  OAO  CAN  NAM  120.16  3.000
 8LW  CAQ  CAP  CAY  120.16  3.000
 8LW  CAY  CAP  CAN  120.00  3.000
 8LW  CAQ  CAP  CAN  119.84  3.000
 8LW  CAX  CAY  CAT  119.56  3.000
 8LW  CAX  CAY  CAP  120.90  3.000
 8LW  CAT  CAY  CAP  119.55  3.000
 8LW  H12  CAQ  CAR  119.58  3.000
 8LW  H12  CAQ  CAP  119.96  3.000
 8LW  CAR  CAQ  CAP  120.46  3.000
 8LW  H13  CAR  CAS  120.24  3.000
 8LW  H13  CAR  CAQ  119.49  3.000
 8LW  CAS  CAR  CAQ  120.27  3.000
 8LW  H14  CAS  CAT  119.01  3.000
 8LW  H14  CAS  CAR  120.30  3.000
 8LW  CAT  CAS  CAR  120.69  3.000
 8LW  CAU  CAT  CAS  122.24  3.000
 8LW  CAU  CAT  CAY  118.88  3.000
 8LW  CAS  CAT  CAY  118.88  3.000
 8LW  H15  CAU  CAV  120.28  3.000
 8LW  H15  CAU  CAT  119.03  3.000
 8LW  CAV  CAU  CAT  120.69  3.000
 8LW  H16  CAV  CAW  119.51  3.000
 8LW  H16  CAV  CAU  120.22  3.000
 8LW  CAW  CAV  CAU  120.27  3.000
 8LW  H17  CAW  CAX  119.94  3.000
 8LW  H17  CAW  CAV  119.61  3.000
 8LW  CAX  CAW  CAV  120.45  3.000
 8LW  CAZ  CAX  CAW  119.84  3.000
 8LW  CAW  CAX  CAY  120.15  3.000
 8LW  CAZ  CAX  CAY  120.01  3.000
 8LW  OBA  CAZ  CAX  123.16  3.000
 8LW  OBA  CAZ  NAM  120.16  3.000
 8LW  CAX  CAZ  NAM  116.68  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
 8LW  CONST_01  CAA  CAH  CAI  CAJ     0.00   0.0  0
 8LW  CONST_02  CAA  CBB  CAL  CAJ     0.00   0.0  0
 8LW  CONST_03  CBB  CAA  CAH  CAI     0.00   0.0  0
 8LW  CONST_04  CBB  CAL  CAJ  CAI     0.00   0.0  0
 8LW  CONST_05  CAL  CBB  CAA  CAH     0.00   0.0  0
 8LW  CONST_06  CAL  CAJ  CAI  CAH     0.00   0.0  0
 8LW  CONST_07  CAS  CAR  CAQ  CAP     0.00   0.0  0
 8LW  CONST_08  CAS  CAT  CAY  CAP     0.00   0.0  0
 8LW  CONST_09  CAU  CAT  CAY  CAP   180.00   0.0  0
 8LW  CONST_10  CAW  CAX  CAY  CAP   180.00   0.0  0
 8LW  CONST_11  CAR  CAQ  CAP  CAY     0.00   0.0  0
 8LW  CONST_12  CAR  CAS  CAT  CAY     0.00   0.0  0
 8LW  CONST_13  CAV  CAU  CAT  CAY     0.00   0.0  0
 8LW  CONST_14  CAV  CAW  CAX  CAY     0.00   0.0  0
 8LW  CONST_15  CAT  CAS  CAR  CAQ     0.00   0.0  0
 8LW  CONST_16  CAT  CAY  CAP  CAQ     0.00   0.0  0
 8LW  CONST_17  CAX  CAY  CAP  CAQ   180.00   0.0  0
 8LW  CONST_18  CAU  CAT  CAS  CAR   180.00   0.0  0
 8LW  CONST_19  CAX  CAY  CAT  CAS   180.00   0.0  0
 8LW  CONST_20  CAV  CAU  CAT  CAS   180.00   0.0  0
 8LW  CONST_21  CAW  CAX  CAY  CAT     0.00   0.0  0
 8LW  CONST_22  CAW  CAV  CAU  CAT     0.00   0.0  0
 8LW  CONST_23  CAX  CAY  CAT  CAU     0.00   0.0  0
 8LW  CONST_24  CAX  CAW  CAV  CAU     0.00   0.0  0
 8LW  CONST_25  NAM  CAL  CAJ  CAI   180.00   0.0  0
 8LW  CONST_26  NAM  CAL  CBB  CAA   180.00   0.0  0
 8LW  CONST_27  NAB  CAD  NAF  CAH     0.00   0.0  0
 8LW  CONST_28  CAD  NAB  CAA  CAH     0.00   0.0  0
 8LW  CONST_29  CAA  NAB  CAD  NAF     0.00   0.0  0
 8LW  CONST_30  NAB  CAA  CAH  NAF     0.00   0.0  0
 8LW  CONST_31  CAA  CAH  NAF  CAD     0.00   0.0  0
 8LW  CONST_32  CAP  CAN  NAM  CAL   180.00   0.0  0
 8LW  CONST_33  CAZ  NAM  CAN  CAP     0.00   0.0  0
 8LW  CONST_34  CAH  CAI  CAJ  CAK   180.00   0.0  0
 8LW  CONST_35  CBB  CAL  CAJ  CAK   180.00   0.0  0
 8LW  CONST_36  NAM  CAL  CAJ  CAK     0.00   0.0  0
 8LW  CONST_37  OAE  CAD  NAF  CAH   180.00   0.0  0
 8LW  CONST_38  CAC  NAB  CAA  CAH   180.00   0.0  0
 8LW  CONST_39  CAC  NAB  CAD  NAF   180.00   0.0  0
 8LW  CONST_40  NAB  CAD  NAF  CAG   180.00   0.0  0
 8LW  CONST_41  CAA  CAH  NAF  CAG   180.00   0.0  0
 8LW  CONST_42  CAA  NAB  CAD  OAE   180.00   0.0  0
 8LW  CONST_43  OAO  CAN  NAM  CAL     0.00   0.0  0
 8LW  CONST_44  CAZ  NAM  CAN  OAO   180.00   0.0  0
 8LW  CONST_45  H11  CBB  CAL  CAJ   180.00   0.0  0
 8LW  CONST_46  H4   CAI  CAH  NAF     0.00   0.0  0
 8LW  CONST_47  H12  CAQ  CAP  CAN     0.00   0.0  0
 8LW  CONST_48  H13  CAR  CAQ  CAP   180.00   0.0  0
 8LW  CONST_49  H14  CAS  CAT  CAY   180.00   0.0  0
 8LW  CONST_50  H15  CAU  CAT  CAY   180.00   0.0  0
 8LW  CONST_51  H17  CAW  CAX  CAY   180.00   0.0  0
 8LW  CONST_52  H16  CAV  CAU  CAT   180.00   0.0  0
 8LW  CONST_53  OAE  CAD  NAF  CAG     0.00   0.0  0
 8LW  CONST_54  CAC  NAB  CAD  OAE     0.00   0.0  0
 8LW  Var_01    CAN  NAM  CAL  CAJ    89.58  30.0  2
 8LW  Var_02    H1   CAK  CAJ  CAI  -119.75  30.0  2
 8LW  Var_03    H5   CAG  NAF  CAH    60.38  30.0  3
 8LW  Var_04    H8   CAC  NAB  CAD    -0.12  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
 8LW  plan-1  CAK  0.020
 8LW  plan-1  CAJ  0.020
 8LW  plan-1  CAI  0.020
 8LW  plan-1  CAH  0.020
 8LW  plan-1  NAF  0.020
 8LW  plan-1  CAG  0.020
 8LW  plan-1  CAD  0.020
 8LW  plan-1  OAE  0.020
 8LW  plan-1  NAB  0.020
 8LW  plan-1  CAC  0.020
 8LW  plan-1  CAA  0.020
 8LW  plan-1  CBB  0.020
 8LW  plan-1  CAL  0.020
 8LW  plan-1  NAM  0.020
 8LW  plan-1  H4   0.020
 8LW  plan-1  H11  0.020
 8LW  plan-2  CAL  0.020
 8LW  plan-2  NAM  0.020
 8LW  plan-2  CAN  0.020
 8LW  plan-2  OAO  0.020
 8LW  plan-2  CAP  0.020
 8LW  plan-2  CAY  0.020
 8LW  plan-2  CAQ  0.020
 8LW  plan-2  CAR  0.020
 8LW  plan-2  CAS  0.020
 8LW  plan-2  CAT  0.020
 8LW  plan-2  CAU  0.020
 8LW  plan-2  CAV  0.020
 8LW  plan-2  CAW  0.020
 8LW  plan-2  CAX  0.020
 8LW  plan-2  CAZ  0.020
 8LW  plan-2  OBA  0.020
 8LW  plan-2  H12  0.020
 8LW  plan-2  H13  0.020
 8LW  plan-2  H14  0.020
 8LW  plan-2  H15  0.020
 8LW  plan-2  H16  0.020
 8LW  plan-2  H17  0.020

