# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 09:18:18 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(cc1)N2C(=O)c3cccc(C)c3C2=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
 15C  15C  2-(4-acetylphenyl)-4-methyl-1H-isoindole-1,3(2H)-dione  ligand  34  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15C
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
 15C  C1    C  CR6   0   0.088  -3.9688  -1.0157  -0.2271
 15C  C2    C  CR16  0  -0.300  -5.0897  -0.2482   0.1096
 15C  C3    C  CR16  0  -0.225  -4.9870   1.0543   0.5832
 15C  C4    C  CR16  0  -0.323  -3.7459   1.6644   0.7474
 15C  C5    C  CR56  0  -0.018  -2.6408   0.9129   0.4168
 15C  C6    C  CR56  0  -0.057  -2.7438  -0.3878  -0.0551
 15C  C7    C  CR5   0   0.560  -1.3754  -0.8902  -0.3045
 15C  C8    C  CR5   0   0.573  -1.2095   1.2778   0.4846
 15C  N9    N  NR5   0  -0.728  -0.5143   0.1562   0.0402
 15C  C10   C  CH3   0  -0.729  -4.1110  -2.4153  -0.7367
 15C  O11   O  O     0  -0.388  -1.0164  -1.9599  -0.7206
 15C  O12   O  O     0  -0.388  -0.7085   2.3092   0.8475
 15C  C13   C  CR6   0   0.341   0.8924   0.0794  -0.0444
 15C  C14   C  CR16  0  -0.259   1.5831   0.9541  -0.8754
 15C  C15   C  CR16  0  -0.266   2.9615   0.8805  -0.9501
 15C  C16   C  CR6   0  -0.025   3.6651  -0.0705  -0.2106
 15C  C17   C  CR16  0  -0.289   2.9572  -0.9442   0.6123
 15C  C18   C  CR16  0  -0.254   1.5771  -0.8681   0.7035
 15C  C19   C  C     0   0.373   5.1522  -0.1235  -0.3225
 15C  C20   C  CH3   0  -0.804   5.8889  -1.1617   0.4760
 15C  O21   O  O     0  -0.390   5.7387   0.6580  -1.0411
 15C  H2    H  HCR6  0   0.272  -6.0735  -0.6860  -0.0053
 15C  H3    H  HCR6  0   0.279  -5.8892   1.5992   0.8263
 15C  H4    H  HCR6  0   0.276  -3.6594   2.6779   1.1152
 15C  H10   H  HCH3  0   0.258  -3.7222  -2.5088  -1.7510
 15C  H10A  H  HCH3  0   0.257  -3.5628  -3.1245  -0.1170
 15C  H10B  H  HCH3  0   0.252  -5.1574  -2.7136  -0.7508
 15C  H14   H  HCR6  0   0.278   1.0465   1.6828  -1.4681
 15C  H15   H  HCR6  0   0.272   3.4940   1.5647  -1.5967
 15C  H17   H  HCR6  0   0.272   3.4711  -1.6924   1.2004
 15C  H18   H  HCR6  0   0.280   1.0412  -1.5382   1.3623
 15C  H20   H  HCH3  0   0.270   5.5508  -2.1664   0.2184
 15C  H20A  H  HCH3  0   0.274   6.9579  -1.0928   0.2894
 15C  H20B  H  HCH3  0   0.271   5.7097  -1.0287   1.5443

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
 15C  C1   C2    aromatic  1.400  0.020  1.400
 15C  C1   C6    aromatic  1.387  0.020  1.387
 15C  C1   C10   single    1.496  0.020  1.496
 15C  C2   C3    aromatic  1.390  0.020  1.390
 15C  C3   C4    aromatic  1.393  0.020  1.393
 15C  C4   C5    aromatic  1.377  0.020  1.377
 15C  C5   C6    aromatic  1.387  0.020  1.387
 15C  C5   C8    single    1.479  0.020  1.479
 15C  C6   C7    single    1.479  0.020  1.479
 15C  C7   N9    single    1.398  0.020  1.398
 15C  C7   O11   double    1.203  0.020  1.203
 15C  C8   N9    single    1.392  0.020  1.392
 15C  C8   O12   double    1.203  0.020  1.203
 15C  N9   C13   single    1.411  0.020  1.411
 15C  C13  C14   aromatic  1.390  0.020  1.390
 15C  C13  C18   aromatic  1.388  0.020  1.388
 15C  C14  C15   aromatic  1.382  0.020  1.382
 15C  C15  C16   aromatic  1.395  0.020  1.395
 15C  C16  C17   aromatic  1.393  0.020  1.393
 15C  C16  C19   single    1.492  0.020  1.492
 15C  C17  C18   aromatic  1.385  0.020  1.385
 15C  C19  C20   single    1.503  0.020  1.503
 15C  C19  O21   double    1.213  0.020  1.213
 15C  C2   H2    single    0.930  0.020  1.080
 15C  C3   H3    single    0.930  0.020  1.080
 15C  C4   H4    single    0.930  0.020  1.080
 15C  C10  H10   single    0.970  0.020  1.090
 15C  C10  H10A  single    0.970  0.020  1.090
 15C  C10  H10B  single    0.970  0.020  1.090
 15C  C14  H14   single    0.930  0.020  1.080
 15C  C15  H15   single    0.930  0.020  1.080
 15C  C17  H17   single    0.930  0.020  1.080
 15C  C18  H18   single    0.930  0.020  1.080
 15C  C20  H20   single    0.970  0.020  1.090
 15C  C20  H20A  single    0.970  0.020  1.090
 15C  C20  H20B  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
 15C  C10   C1   C6    123.34  3.000
 15C  C10   C1   C2    121.25  3.000
 15C  C6    C1   C2    115.42  3.000
 15C  H2    C2   C3    118.83  3.000
 15C  H2    C2   C1    118.71  3.000
 15C  C3    C2   C1    122.46  3.000
 15C  H3    C3   C4    119.74  3.000
 15C  H3    C3   C2    119.15  3.000
 15C  C4    C3   C2    121.11  3.000
 15C  H4    C4   C5    121.93  3.000
 15C  H4    C4   C3    121.46  3.000
 15C  C5    C4   C3    116.61  3.000
 15C  C8    C5   C6    108.60  3.000
 15C  C8    C5   C4    129.14  3.000
 15C  C6    C5   C4    122.26  3.000
 15C  C7    C6   C5    107.88  3.000
 15C  C7    C6   C1    129.97  3.000
 15C  C5    C6   C1    122.15  3.000
 15C  O11   C7   N9    124.55  3.000
 15C  O11   C7   C6    129.55  3.000
 15C  N9    C7   C6    105.91  3.000
 15C  O12   C8   N9    125.38  3.000
 15C  O12   C8   C5    128.96  3.000
 15C  N9    C8   C5    105.66  3.000
 15C  C13   N9   C8    124.10  3.000
 15C  C13   N9   C7    123.94  3.000
 15C  C8    N9   C7    111.96  3.000
 15C  H10B  C10  H10A  108.22  3.000
 15C  H10B  C10  H10   107.90  3.000
 15C  H10A  C10  H10   107.09  3.000
 15C  H10B  C10  C1    110.62  3.000
 15C  H10A  C10  C1    111.55  3.000
 15C  H10   C10  C1    111.29  3.000
 15C  C18   C13  C14   120.44  3.000
 15C  C18   C13  N9    119.77  3.000
 15C  C14   C13  N9    119.79  3.000
 15C  H14   C14  C15   120.06  3.000
 15C  H14   C14  C13   120.32  3.000
 15C  C15   C14  C13   119.61  3.000
 15C  H15   C15  C16   119.99  3.000
 15C  H15   C15  C14   119.31  3.000
 15C  C16   C15  C14   120.70  3.000
 15C  C19   C16  C17   121.89  3.000
 15C  C19   C16  C15   119.14  3.000
 15C  C17   C16  C15   118.96  3.000
 15C  H17   C17  C18   118.40  3.000
 15C  H17   C17  C16   120.90  3.000
 15C  C18   C17  C16   120.70  3.000
 15C  H18   C18  C17   119.97  3.000
 15C  H18   C18  C13   120.45  3.000
 15C  C17   C18  C13   119.58  3.000
 15C  O21   C19  C20   121.53  3.000
 15C  O21   C19  C16   120.23  3.000
 15C  C20   C19  C16   118.24  3.000
 15C  H20B  C20  H20A  108.77  3.000
 15C  H20B  C20  H20   107.01  3.000
 15C  H20A  C20  H20   108.81  3.000
 15C  H20B  C20  C19   110.82  3.000
 15C  H20A  C20  C19   110.31  3.000
 15C  H20   C20  C19   111.03  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
 15C  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 15C  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 15C  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 15C  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 15C  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 15C  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 15C  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 15C  CONST_08  C16  C17  C18  C13     0.00   0.0  0
 15C  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 15C  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 15C  CONST_11  C18  C13  C14  C15     0.00   0.0  0
 15C  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 15C  CONST_13  C15  C14  C13  N9    180.00   0.0  0
 15C  CONST_14  C17  C18  C13  N9    180.00   0.0  0
 15C  CONST_15  C8   N9   C7   C6      0.00   0.0  0
 15C  CONST_16  C13  N9   C7   C6    180.00   0.0  0
 15C  CONST_17  C10  C1   C2   C3    180.00   0.0  0
 15C  CONST_18  C10  C1   C6   C5    180.00   0.0  0
 15C  CONST_19  C10  C1   C6   C7      0.00   0.0  0
 15C  CONST_20  C19  C16  C15  C14   180.00   0.0  0
 15C  CONST_21  C19  C16  C17  C18   180.00   0.0  0
 15C  CONST_22  O11  C7   N9   C8    180.00   0.0  0
 15C  CONST_23  C13  N9   C7   O11     0.00   0.0  0
 15C  CONST_24  H3   C3   C2   C1    180.00   0.0  0
 15C  CONST_25  H4   C4   C3   C2    180.00   0.0  0
 15C  CONST_26  H2   C2   C3   C4    180.00   0.0  0
 15C  CONST_27  H14  C14  C13  N9      0.00   0.0  0
 15C  CONST_28  H18  C18  C13  N9      0.00   0.0  0
 15C  CONST_29  H15  C15  C14  C13   180.00   0.0  0
 15C  CONST_30  H17  C17  C18  C13   180.00   0.0  0
 15C  Var_01    C14  C13  N9   C7    119.27  30.0  2
 15C  Var_02    C20  C19  C16  C15  -179.61  30.0  2
 15C  Var_03    H10  C10  C1   C2    117.52  30.0  2
 15C  Var_04    H20  C20  C19  C16    58.62  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
 15C  plan-1  N9   0.020
 15C  plan-1  C13  0.020
 15C  plan-1  C14  0.020
 15C  plan-1  C15  0.020
 15C  plan-1  C16  0.020
 15C  plan-1  C17  0.020
 15C  plan-1  C18  0.020
 15C  plan-1  C19  0.020
 15C  plan-1  H14  0.020
 15C  plan-1  H15  0.020
 15C  plan-1  H17  0.020
 15C  plan-1  H18  0.020
 15C  plan-2  C1   0.020
 15C  plan-2  C2   0.020
 15C  plan-2  C3   0.020
 15C  plan-2  C4   0.020
 15C  plan-2  C5   0.020
 15C  plan-2  C6   0.020
 15C  plan-2  C7   0.020
 15C  plan-2  C8   0.020
 15C  plan-2  N9   0.020
 15C  plan-2  C10  0.020
 15C  plan-2  O11  0.020
 15C  plan-2  O12  0.020
 15C  plan-2  C13  0.020
 15C  plan-2  H2   0.020
 15C  plan-2  H3   0.020
 15C  plan-2  H4   0.020
 15C  plan-3  C16  0.020
 15C  plan-3  C19  0.020
 15C  plan-3  C20  0.020
 15C  plan-3  O21  0.020

