# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:12:46 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(CCC2=NNC(=S)N2c3ccccc3)C(=O)c4cccc5cccc1c45
#
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
 AEO  AEO  2-[2-(4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione  ligand  45  29  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AEO
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
 AEO  C1   C  CR66  0   0.117   5.3664  -0.6475   0.0491
 AEO  C2   C  CR16  0  -0.299   6.0170  -0.9183  -1.1746
 AEO  C3   C  CR16  0  -0.249   5.3957  -0.6580  -2.3684
 AEO  C4   C  CR16  0  -0.290   4.0993  -0.1203  -2.3904
 AEO  C5   C  CR66  0  -0.142   3.4396   0.1567  -1.2151
 AEO  C6   C  C     0   0.299   4.0623  -0.1014   0.0214
 AEO  C7   C  CR66  0  -0.142   3.3938   0.1716   1.2307
 AEO  C8   C  CR16  0  -0.290   4.0086  -0.0921   2.4330
 AEO  C9   C  CR16  0  -0.249   5.3043  -0.6309   2.4658
 AEO  C10  C  CR16  0  -0.299   5.9702  -0.9047   1.2993
 AEO  C11  C  CR6   0   0.564   2.0804   0.7195  -1.2522
 AEO  N12  N  NR6   0  -0.620   1.4843   1.0180  -0.0332
 AEO  C13  C  CR6   0   0.564   2.0349   0.7361   1.2104
 AEO  O14  O  O     0  -0.430   1.4061   0.9562   2.2248
 AEO  O15  O  O     0  -0.430   1.4887   0.9243  -2.2917
 AEO  C16  C  CH2   0  -0.313   0.1520   1.6138  -0.0619
 AEO  C17  C  CH2   0  -0.549  -0.9333   0.5434  -0.0688
 AEO  C18  C  CR5   0   0.472  -2.2898   1.1415  -0.1146
 AEO  N19  N  NR5   0  -0.598  -3.4477   0.4048  -0.0871
 AEO  C20  C  CR5   0   0.353  -4.5071   1.2698  -0.1314
 AEO  N21  N  NR15  0  -0.461  -3.9080   2.4641  -0.1819
 AEO  N22  N  N     0  -0.257  -2.5603   2.4011  -0.1727
 AEO  C23  C  CR6   0   0.294  -3.5437  -1.0098  -0.0204
 AEO  S24  S  S1    0  -0.394  -6.1338   0.9141  -0.1310
 AEO  C25  C  CR16  0  -0.258  -3.2695  -1.7650  -1.1504
 AEO  C26  C  CR16  0  -0.258  -3.3422  -3.1490  -1.0751
 AEO  C27  C  CR16  0  -0.239  -3.6961  -3.7632   0.1185
 AEO  C28  C  CR16  0  -0.260  -3.9760  -2.9954   1.2421
 AEO  C29  C  CR16  0  -0.245  -3.8987  -1.6123   1.1774
 AEO  H1   H  HCR6  0   0.276   7.0158  -1.3367  -1.1582
 AEO  H2   H  HCR6  0   0.276   5.9003  -0.8662  -3.3016
 AEO  H3   H  HCR6  0   0.276   3.6208   0.0782  -3.3397
 AEO  H4   H  HCR6  0   0.276   3.4945   0.1162   3.3614
 AEO  H5   H  HCR6  0   0.276   5.7727  -0.8305   3.4195
 AEO  H6   H  HCR6  0   0.276   6.9681  -1.3243   1.3252
 AEO  H7   H  HCH2  0   0.285   0.0463   2.2623   0.8036
 AEO  H8   H  HCH2  0   0.284   0.0770   2.2401  -0.9465
 AEO  H9   H  HCH2  0   0.292  -0.8055  -0.1193  -0.9280
 AEO  H10  H  HCH2  0   0.291  -0.8559  -0.0876   0.8204
 AEO  H11  H  HNR5  0   0.438  -4.3764   3.3560  -0.2251
 AEO  H12  H  HCR6  0   0.279  -3.0024  -1.2779  -2.0795
 AEO  H13  H  HCR6  0   0.270  -3.1253  -3.7452  -1.9511
 AEO  H14  H  HCR6  0   0.268  -3.7534  -4.8422   0.1742
 AEO  H15  H  HCR6  0   0.269  -4.2527  -3.4730   2.1724
 AEO  H16  H  HCR6  0   0.276  -4.1095  -1.0059   2.0482

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
 AEO  C3   C4   aromatic  1.404  0.020  1.404
 AEO  C3   C2   aromatic  1.371  0.020  1.371
 AEO  C4   C5   aromatic  1.376  0.020  1.376
 AEO  C2   C1   aromatic  1.412  0.020  1.412
 AEO  C5   C11  single    1.472  0.020  1.472
 AEO  C5   C6   aromatic  1.408  0.020  1.408
 AEO  C1   C6   aromatic  1.414  0.020  1.414
 AEO  C1   C10  aromatic  1.412  0.020  1.412
 AEO  O15  C11  double    1.214  0.020  1.214
 AEO  C11  N12  single    1.389  0.020  1.389
 AEO  C6   C7   aromatic  1.408  0.020  1.408
 AEO  C10  C9   aromatic  1.371  0.020  1.371
 AEO  N12  C16  single    1.460  0.020  1.460
 AEO  N12  C13  single    1.389  0.020  1.389
 AEO  C7   C8   aromatic  1.376  0.020  1.376
 AEO  C7   C13  single    1.472  0.020  1.472
 AEO  C9   C8   aromatic  1.404  0.020  1.404
 AEO  C16  C17  single    1.524  0.020  1.524
 AEO  C13  O14  double    1.214  0.020  1.214
 AEO  C17  C18  single    1.483  0.020  1.483
 AEO  N22  C18  double    1.290  0.020  1.290
 AEO  N22  N21  single    1.349  0.020  1.349
 AEO  C18  N19  single    1.373  0.020  1.373
 AEO  N21  C20  single    1.337  0.020  1.337
 AEO  N19  C23  single    1.419  0.020  1.419
 AEO  N19  C20  single    1.368  0.020  1.368
 AEO  C29  C23  aromatic  1.387  0.020  1.387
 AEO  C29  C28  aromatic  1.387  0.020  1.387
 AEO  C23  C25  aromatic  1.387  0.020  1.387
 AEO  C20  S24  double    1.665  0.020  1.665
 AEO  C28  C27  aromatic  1.389  0.020  1.389
 AEO  C25  C26  aromatic  1.388  0.020  1.388
 AEO  C27  C26  aromatic  1.388  0.020  1.388
 AEO  C2   H1   single    0.930  0.020  1.080
 AEO  C3   H2   single    0.930  0.020  1.080
 AEO  C4   H3   single    0.930  0.020  1.080
 AEO  C8   H4   single    0.930  0.020  1.080
 AEO  C9   H5   single    0.930  0.020  1.080
 AEO  C10  H6   single    0.930  0.020  1.080
 AEO  C16  H7   single    0.970  0.020  1.090
 AEO  C16  H8   single    0.970  0.020  1.090
 AEO  C17  H9   single    0.970  0.020  1.090
 AEO  C17  H10  single    0.970  0.020  1.090
 AEO  N21  H11  single    0.860  0.020  1.020
 AEO  C25  H12  single    0.930  0.020  1.080
 AEO  C26  H13  single    0.930  0.020  1.080
 AEO  C27  H14  single    0.930  0.020  1.080
 AEO  C28  H15  single    0.930  0.020  1.080
 AEO  C29  H16  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
 AEO  C10  C1   C6   118.82  3.000
 AEO  C10  C1   C2   122.37  3.000
 AEO  C6   C1   C2   118.82  3.000
 AEO  H1   C2   C3   120.30  3.000
 AEO  H1   C2   C1   119.07  3.000
 AEO  C3   C2   C1   120.63  3.000
 AEO  H2   C3   C4   119.42  3.000
 AEO  H2   C3   C2   120.24  3.000
 AEO  C4   C3   C2   120.33  3.000
 AEO  H3   C4   C5   120.05  3.000
 AEO  H3   C4   C3   119.52  3.000
 AEO  C5   C4   C3   120.43  3.000
 AEO  C11  C5   C6   120.04  3.000
 AEO  C6   C5   C4   120.07  3.000
 AEO  C11  C5   C4   119.89  3.000
 AEO  C7   C6   C5   120.56  3.000
 AEO  C7   C6   C1   119.72  3.000
 AEO  C5   C6   C1   119.72  3.000
 AEO  C13  C7   C8   119.88  3.000
 AEO  C13  C7   C6   120.05  3.000
 AEO  C8   C7   C6   120.07  3.000
 AEO  H4   C8   C9   119.51  3.000
 AEO  H4   C8   C7   120.06  3.000
 AEO  C9   C8   C7   120.43  3.000
 AEO  H5   C9   C10  120.22  3.000
 AEO  H5   C9   C8   119.44  3.000
 AEO  C10  C9   C8   120.35  3.000
 AEO  H6   C10  C9   120.32  3.000
 AEO  H6   C10  C1   119.06  3.000
 AEO  C9   C10  C1   120.62  3.000
 AEO  O15  C11  N12  120.41  3.000
 AEO  N12  C11  C5   117.15  3.000
 AEO  O15  C11  C5   122.44  3.000
 AEO  C16  N12  C13  117.53  3.000
 AEO  C13  N12  C11  124.88  3.000
 AEO  C16  N12  C11  117.52  3.000
 AEO  O14  C13  N12  120.41  3.000
 AEO  O14  C13  C7   122.44  3.000
 AEO  N12  C13  C7   117.15  3.000
 AEO  H8   C16  H7   107.32  3.000
 AEO  H8   C16  C17  110.61  3.000
 AEO  H7   C16  C17  110.69  3.000
 AEO  H8   C16  N12  108.32  3.000
 AEO  H7   C16  N12  108.46  3.000
 AEO  C17  C16  N12  111.30  3.000
 AEO  H10  C17  H9   106.34  3.000
 AEO  H10  C17  C18  108.83  3.000
 AEO  H9   C17  C18  109.10  3.000
 AEO  H10  C17  C16  110.57  3.000
 AEO  H9   C17  C16  110.25  3.000
 AEO  C18  C17  C16  111.60  3.000
 AEO  N22  C18  N19  110.38  3.000
 AEO  N19  C18  C17  123.67  3.000
 AEO  N22  C18  C17  125.95  3.000
 AEO  C23  N19  C20  125.39  3.000
 AEO  C20  N19  C18  108.25  3.000
 AEO  C23  N19  C18  126.36  3.000
 AEO  S24  C20  N21  128.94  3.000
 AEO  S24  C20  N19  128.41  3.000
 AEO  N21  C20  N19  102.65  3.000
 AEO  H11  N21  N22  120.37  3.000
 AEO  H11  N21  C20  125.70  3.000
 AEO  N22  N21  C20  113.92  3.000
 AEO  N21  N22  C18  104.80  3.000
 AEO  C29  C23  C25  121.19  3.000
 AEO  C25  C23  N19  119.41  3.000
 AEO  C29  C23  N19  119.39  3.000
 AEO  H12  C25  C26  120.54  3.000
 AEO  H12  C25  C23  120.22  3.000
 AEO  C26  C25  C23  119.24  3.000
 AEO  H13  C26  C27  120.24  3.000
 AEO  H13  C26  C25  119.68  3.000
 AEO  C27  C26  C25  120.08  3.000
 AEO  H14  C27  C28  119.93  3.000
 AEO  H14  C27  C26  119.93  3.000
 AEO  C28  C27  C26  120.14  3.000
 AEO  H15  C28  C29  119.66  3.000
 AEO  H15  C28  C27  120.20  3.000
 AEO  C29  C28  C27  120.15  3.000
 AEO  H16  C29  C28  120.71  3.000
 AEO  H16  C29  C23  120.10  3.000
 AEO  C28  C29  C23  119.20  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
 AEO  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 AEO  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 AEO  CONST_03  C8   C7   C6   C1      0.00   0.0  0
 AEO  CONST_04  C8   C9   C10  C1      0.00   0.0  0
 AEO  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 AEO  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 AEO  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 AEO  CONST_08  C9   C10  C1   C2    180.00   0.0  0
 AEO  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 AEO  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 AEO  CONST_11  C10  C1   C2   C3    180.00   0.0  0
 AEO  CONST_12  C7   C6   C5   C4    180.00   0.0  0
 AEO  CONST_13  C10  C1   C6   C5    180.00   0.0  0
 AEO  CONST_14  C8   C7   C6   C5    180.00   0.0  0
 AEO  CONST_15  C9   C10  C1   C6      0.00   0.0  0
 AEO  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 AEO  CONST_17  C10  C1   C6   C7      0.00   0.0  0
 AEO  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 AEO  CONST_19  C27  C28  C29  C23     0.00   0.0  0
 AEO  CONST_20  C27  C26  C25  C23     0.00   0.0  0
 AEO  CONST_21  C28  C29  C23  C25     0.00   0.0  0
 AEO  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 AEO  CONST_23  C29  C23  C25  C26     0.00   0.0  0
 AEO  CONST_24  C29  C28  C27  C26     0.00   0.0  0
 AEO  CONST_25  C28  C29  C23  N19   180.00   0.0  0
 AEO  CONST_26  C26  C25  C23  N19   180.00   0.0  0
 AEO  CONST_27  C13  N12  C11  C5      0.00   0.0  0
 AEO  CONST_28  C20  N21  N22  C18     0.00   0.0  0
 AEO  CONST_29  N21  C20  N19  C18     0.00   0.0  0
 AEO  CONST_30  N21  N22  C18  N19     0.00   0.0  0
 AEO  CONST_31  N22  N21  C20  N19     0.00   0.0  0
 AEO  CONST_32  N22  C18  N19  C20     0.00   0.0  0
 AEO  CONST_33  C23  N19  C20  N21   180.00   0.0  0
 AEO  CONST_34  C23  N19  C18  N22   180.00   0.0  0
 AEO  CONST_35  C16  N12  C11  C5    180.00   0.0  0
 AEO  CONST_36  O15  C11  N12  C13   180.00   0.0  0
 AEO  CONST_37  N21  N22  C18  C17   180.00   0.0  0
 AEO  CONST_38  C23  N19  C18  C17     0.00   0.0  0
 AEO  CONST_39  C20  N19  C18  C17   180.00   0.0  0
 AEO  CONST_40  S24  C20  N19  C18   180.00   0.0  0
 AEO  CONST_41  S24  C20  N21  N22   180.00   0.0  0
 AEO  CONST_42  S24  C20  N19  C23     0.00   0.0  0
 AEO  CONST_43  H2   C3   C2   C1    180.00   0.0  0
 AEO  CONST_44  H5   C9   C10  C1    180.00   0.0  0
 AEO  CONST_45  H3   C4   C3   C2    180.00   0.0  0
 AEO  CONST_46  H6   C10  C1   C2      0.00   0.0  0
 AEO  CONST_47  H1   C2   C3   C4    180.00   0.0  0
 AEO  CONST_48  H4   C8   C7   C6    180.00   0.0  0
 AEO  CONST_49  H16  C29  C23  N19     0.00   0.0  0
 AEO  CONST_50  H12  C25  C23  N19     0.00   0.0  0
 AEO  CONST_51  H15  C28  C29  C23   180.00   0.0  0
 AEO  CONST_52  H13  C26  C25  C23   180.00   0.0  0
 AEO  CONST_53  H14  C27  C26  C25   180.00   0.0  0
 AEO  CONST_54  H11  N21  N22  C18   180.00   0.0  0
 AEO  CONST_55  C16  N12  C11  O15     0.00   0.0  0
 AEO  Var_01    C29  C23  N19  C18   104.48  30.0  2
 AEO  Var_02    C17  C16  N12  C11    88.81  30.0  3
 AEO  Var_03    C18  C17  C16  N12  -179.30  30.0  3
 AEO  Var_04    N22  C18  C17  C16     1.48  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
 AEO  plan-1  C17  0.020
 AEO  plan-1  C18  0.020
 AEO  plan-1  N19  0.020
 AEO  plan-1  C20  0.020
 AEO  plan-1  N21  0.020
 AEO  plan-1  N22  0.020
 AEO  plan-1  C23  0.020
 AEO  plan-1  S24  0.020
 AEO  plan-1  H11  0.020
 AEO  plan-2  N19  0.020
 AEO  plan-2  C23  0.020
 AEO  plan-2  C25  0.020
 AEO  plan-2  C26  0.020
 AEO  plan-2  C27  0.020
 AEO  plan-2  C28  0.020
 AEO  plan-2  C29  0.020
 AEO  plan-2  H12  0.020
 AEO  plan-2  H13  0.020
 AEO  plan-2  H14  0.020
 AEO  plan-2  H15  0.020
 AEO  plan-2  H16  0.020
 AEO  plan-3  C1   0.020
 AEO  plan-3  C2   0.020
 AEO  plan-3  C3   0.020
 AEO  plan-3  C4   0.020
 AEO  plan-3  C5   0.020
 AEO  plan-3  C6   0.020
 AEO  plan-3  C7   0.020
 AEO  plan-3  C8   0.020
 AEO  plan-3  C9   0.020
 AEO  plan-3  C10  0.020
 AEO  plan-3  C11  0.020
 AEO  plan-3  N12  0.020
 AEO  plan-3  C13  0.020
 AEO  plan-3  O14  0.020
 AEO  plan-3  O15  0.020
 AEO  plan-3  C16  0.020
 AEO  plan-3  H1   0.020
 AEO  plan-3  H2   0.020
 AEO  plan-3  H3   0.020
 AEO  plan-3  H4   0.020
 AEO  plan-3  H5   0.020
 AEO  plan-3  H6   0.020

