# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:51:01 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-phenyl-1H-indene-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C(c2ccccc2)C(=O)c3ccccc13
#
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
 UAS  UAS  2-phenyl-1H-indene-1,3(2H)-dione  ligand  27  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UAS
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
 UAS  C10   C  CR16  0  -0.268  166.9147  70.5657  49.3028
 UAS  C13   C  CR16  0  -0.292  165.3914  68.2278  53.5890
 UAS  C15   C  CR16  0  -0.264  164.0829  66.7257  54.9384
 UAS  C17   C  CR16  0  -0.325  165.0869  65.9515  52.8935
 UAS  C02   C  CR5   0   0.392  165.8714  68.5394  50.5134
 UAS  C03   C  CR15  0  -0.657  166.4573  67.4815  51.4451
 UAS  C04   C  CR5   0   0.391  167.8684  67.9871  51.7327
 UAS  C06   C  CR56  0  -0.016  168.1070  69.1654  50.8760
 UAS  C07   C  CR16  0  -0.267  169.2657  69.9155  50.7365
 UAS  C08   C  CR16  0  -0.236  169.2331  70.9955  49.8674
 UAS  C09   C  CR16  0  -0.236  168.0713  71.3171  49.1597
 UAS  C11   C  CR56  0  -0.014  166.9519  69.4849  50.1714
 UAS  C12   C  CR6   0   0.208  165.6303  67.2103  52.6671
 UAS  C14   C  CR16  0  -0.243  164.6226  67.9874  54.7175
 UAS  C16   C  CR16  0  -0.239  164.3161  65.7088  54.0238
 UAS  O01   O  O     0  -0.354  164.7299  68.5903  50.1327
 UAS  O05   O  O     0  -0.354  168.6421  67.5097  52.5229
 UAS  H101  H  HCR6  0   0.278  166.0168  70.8163  48.7536
 UAS  H151  H  HCR6  0   0.259  163.4827  66.5382  55.8192
 UAS  H171  H  HCR6  0   0.258  165.2643  65.1538  52.1823
 UAS  H031  H  HCR5  0   0.363  166.5599  66.5604  50.8562
 UAS  H071  H  HCR6  0   0.278  170.1647  69.6695  51.2861
 UAS  H081  H  HCR6  0   0.282  170.1183  71.6027  49.7335
 UAS  H091  H  HCR6  0   0.282  168.0789  72.1675  48.4913
 UAS  H141  H  HCR6  0   0.261  164.4434  68.7864  55.4250
 UAS  H161  H  HCR6  0   0.260  163.8984  64.7238  54.1873
 UAS  H131  H  HCR6  0   0.255  165.8035  69.2187  53.4298

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
 UAS  C09  C10   aromatic  1.387  0.020  1.387
 UAS  C09  C08   aromatic  1.398  0.020  1.398
 UAS  C10  C11   aromatic  1.387  0.020  1.387
 UAS  C08  C07   aromatic  1.387  0.020  1.387
 UAS  C11  C02   single    1.476  0.020  1.476
 UAS  C11  C06   aromatic  1.390  0.020  1.390
 UAS  O01  C02   double    1.204  0.020  1.204
 UAS  C07  C06   aromatic  1.387  0.020  1.387
 UAS  C02  C03   single    1.527  0.020  1.527
 UAS  C06  C04   single    1.476  0.020  1.476
 UAS  C03  C04   single    1.526  0.020  1.526
 UAS  C03  C12   single    1.500  0.020  1.500
 UAS  C04  O05   double    1.205  0.020  1.205
 UAS  C17  C12   aromatic  1.390  0.020  1.390
 UAS  C17  C16   aromatic  1.389  0.020  1.389
 UAS  C12  C13   aromatic  1.394  0.020  1.394
 UAS  C16  C15   aromatic  1.387  0.020  1.387
 UAS  C13  C14   aromatic  1.387  0.020  1.387
 UAS  C15  C14   aromatic  1.390  0.020  1.390
 UAS  C10  H101  single    0.930  0.020  1.080
 UAS  C13  H131  single    0.930  0.020  1.080
 UAS  C15  H151  single    0.930  0.020  1.080
 UAS  C17  H171  single    0.930  0.020  1.080
 UAS  C03  H031  single    0.970  0.020  1.090
 UAS  C07  H071  single    0.930  0.020  1.080
 UAS  C08  H081  single    0.930  0.020  1.080
 UAS  C09  H091  single    0.930  0.020  1.080
 UAS  C14  H141  single    0.930  0.020  1.080
 UAS  C16  H161  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
 UAS  H101  C10  C11  121.37  3.000
 UAS  H101  C10  C09  120.95  3.000
 UAS  C11   C10  C09  117.68  3.000
 UAS  H131  C13  C14  119.24  3.000
 UAS  H131  C13  C12  120.31  3.000
 UAS  C14   C13  C12  120.45  3.000
 UAS  H151  C15  C16  120.18  3.000
 UAS  H151  C15  C14  120.13  3.000
 UAS  C16   C15  C14  119.69  3.000
 UAS  H171  C17  C16  119.75  3.000
 UAS  H171  C17  C12  119.74  3.000
 UAS  C16   C17  C12  120.51  3.000
 UAS  O01   C02  C11  126.40  3.000
 UAS  O01   C02  C03  125.87  3.000
 UAS  C11   C02  C03  107.72  3.000
 UAS  H031  C03  C12  109.67  3.000
 UAS  H031  C03  C04  107.01  3.000
 UAS  C12   C03  C04  114.58  3.000
 UAS  H031  C03  C02  106.85  3.000
 UAS  C12   C03  C02  114.26  3.000
 UAS  C04   C03  C02  103.90  3.000
 UAS  O05   C04  C06  126.39  3.000
 UAS  O05   C04  C03  125.88  3.000
 UAS  C06   C04  C03  107.73  3.000
 UAS  C11   C06  C07  121.24  3.000
 UAS  C07   C06  C04  128.68  3.000
 UAS  C11   C06  C04  110.08  3.000
 UAS  H071  C07  C08  120.99  3.000
 UAS  H071  C07  C06  121.33  3.000
 UAS  C08   C07  C06  117.68  3.000
 UAS  H081  C08  C09  119.22  3.000
 UAS  H081  C08  C07  119.71  3.000
 UAS  C09   C08  C07  121.07  3.000
 UAS  H091  C09  C08  119.20  3.000
 UAS  H091  C09  C10  119.71  3.000
 UAS  C08   C09  C10  121.09  3.000
 UAS  C06   C11  C02  110.09  3.000
 UAS  C06   C11  C10  121.25  3.000
 UAS  C02   C11  C10  128.66  3.000
 UAS  C03   C12  C17  120.80  3.000
 UAS  C17   C12  C13  119.11  3.000
 UAS  C03   C12  C13  120.09  3.000
 UAS  H141  C14  C15  120.13  3.000
 UAS  H141  C14  C13  119.73  3.000
 UAS  C15   C14  C13  120.14  3.000
 UAS  H161  C16  C17  119.73  3.000
 UAS  H161  C16  C15  120.17  3.000
 UAS  C17   C16  C15  120.10  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
 UAS  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 UAS  CONST_02  C07   C06  C11  C10    0.00   0.0  0
 UAS  CONST_03  C16   C17  C12  C13    0.00   0.0  0
 UAS  CONST_04  C16   C15  C14  C13    0.00   0.0  0
 UAS  CONST_05  C12   C17  C16  C15    0.00   0.0  0
 UAS  CONST_06  C12   C13  C14  C15    0.00   0.0  0
 UAS  CONST_07  C14   C13  C12  C17    0.00   0.0  0
 UAS  CONST_08  C14   C15  C16  C17    0.00   0.0  0
 UAS  CONST_09  C09   C10  C11  C06    0.00   0.0  0
 UAS  CONST_10  C09   C08  C07  C06    0.00   0.0  0
 UAS  CONST_11  C11   C10  C09  C08    0.00   0.0  0
 UAS  CONST_12  C11   C06  C07  C08    0.00   0.0  0
 UAS  CONST_13  C16   C17  C12  C03  180.00   0.0  0
 UAS  CONST_14  C14   C13  C12  C03  180.00   0.0  0
 UAS  CONST_15  H081  C08  C09  C10  180.00   0.0  0
 UAS  CONST_16  H171  C17  C12  C13  180.00   0.0  0
 UAS  CONST_17  H151  C15  C14  C13  180.00   0.0  0
 UAS  CONST_18  H131  C13  C14  C15  180.00   0.0  0
 UAS  CONST_19  H101  C10  C11  C02    0.00   0.0  0
 UAS  CONST_20  H071  C07  C06  C04    0.00   0.0  0
 UAS  CONST_21  H091  C09  C08  C07  180.00   0.0  0
 UAS  CONST_22  H161  C16  C17  C12  180.00   0.0  0
 UAS  CONST_23  H141  C14  C13  C12  180.00   0.0  0
 UAS  Var_01    C03   C02  C11  C10  176.30  30.0  1
 UAS  Var_02    C11   C06  C04  C03    4.37  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UAS  chir_01  C03  C02  C04  C12  negativ

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
 UAS  plan-1  C13   0.020
 UAS  plan-1  C15   0.020
 UAS  plan-1  C17   0.020
 UAS  plan-1  C03   0.020
 UAS  plan-1  C12   0.020
 UAS  plan-1  C14   0.020
 UAS  plan-1  C16   0.020
 UAS  plan-1  H151  0.020
 UAS  plan-1  H171  0.020
 UAS  plan-1  H141  0.020
 UAS  plan-1  H161  0.020
 UAS  plan-1  H131  0.020
 UAS  plan-2  C10   0.020
 UAS  plan-2  C02   0.020
 UAS  plan-2  C04   0.020
 UAS  plan-2  C06   0.020
 UAS  plan-2  C07   0.020
 UAS  plan-2  C08   0.020
 UAS  plan-2  C09   0.020
 UAS  plan-2  C11   0.020
 UAS  plan-2  H101  0.020
 UAS  plan-2  H071  0.020
 UAS  plan-2  H081  0.020
 UAS  plan-2  H091  0.020
 UAS  plan-3  C02   0.020
 UAS  plan-3  C03   0.020
 UAS  plan-3  C11   0.020
 UAS  plan-3  O01   0.020
 UAS  plan-4  C03   0.020
 UAS  plan-4  C04   0.020
 UAS  plan-4  C06   0.020
 UAS  plan-4  O05   0.020

