# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:31:24 2021
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)[C@H](C(=O)C2C(=O)c3ccccc3C2=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
 UAJ  UAJ  2-[(2R)-2-(4-chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione  ligand  42  27  .  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_UAJ
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
 UAJ  C01   C   CR16  0  -0.266  29.1162  -11.8657  50.4328
 UAJ  C02   C   CR16  0  -0.242  29.4534  -11.0188  51.4788
 UAJ  C03   C   CR16  0  -0.313  28.6828  -11.0017  52.6341
 UAJ  C04   C   CR6   0   0.214  27.5725  -11.8299  52.7612
 UAJ  C05   C   CR16  0  -0.299  27.2425  -12.6788  51.7087
 UAJ  C06   C   CR16  0  -0.241  28.0087  -12.6964  50.5523
 UAJ  C07   C   CH1   0  -0.576  26.7419  -11.7621  54.0190
 UAJ  C08   C   CR6   0   0.148  26.4079  -13.1208  54.5968
 UAJ  C09   C   CR16  0  -0.296  27.2802  -13.7074  55.5091
 UAJ  C10   C   CR16  0  -0.196  27.0304  -14.9663  56.0303
 UAJ  C11   C   CR6   0  -0.051  25.8861  -15.6438  55.6367
 UAJ  C12   C   CR16  0  -0.195  24.9968  -15.0805  54.7372
 UAJ  C13   C   CR16  0  -0.308  25.2645  -13.8204  54.2216
 UAJ  C15   C   C     0   0.451  25.4778  -10.9455  53.8273
 UAJ  C17   C   CR15  0  -0.689  24.7421  -10.5727  55.1033
 UAJ  C18   C   CR5   0   0.407  25.1816   -9.1798  55.5597
 UAJ  C20   C   CR56  0   0.003  23.9769   -8.3338  55.6157
 UAJ  C21   C   CR16  0  -0.263  23.8793   -7.0017  55.9891
 UAJ  C22   C   CR16  0  -0.235  22.6217   -6.4181  55.9638
 UAJ  C23   C   CR16  0  -0.234  21.4950   -7.1484  55.5752
 UAJ  C24   C   CR16  0  -0.265  21.5979   -8.4797  55.2015
 UAJ  C25   C   CR56  0  -0.020  22.8568   -9.0604  55.2284
 UAJ  C26   C   CR5   0   0.422  23.2397  -10.4422  54.8880
 UAJ  O16   O   O     0  -0.343  25.0778  -10.5661  52.7585
 UAJ  O19   O   O     0  -0.352  26.3120   -8.8495  55.8083
 UAJ  O27   O   O     0  -0.351  22.5094  -11.3205  54.5089
 UAJ  CL1   CL  CL    0  -0.123  25.5613  -17.2161  56.2863
 UAJ  H011  H   HCR6  0   0.258  29.7144  -11.8818  49.5310
 UAJ  H021  H   HCR6  0   0.259  30.3173  -10.3716  51.4001
 UAJ  H031  H   HCR6  0   0.255  28.9513  -10.3377  53.4473
 UAJ  H051  H   HCR6  0   0.255  26.3909  -13.3431  51.7863
 UAJ  H061  H   HCR6  0   0.258  27.7406  -13.3622  49.7422
 UAJ  H071  H   HCH1  0   0.318  27.3182  -11.2219  54.7812
 UAJ  H091  H   HCR6  0   0.271  28.1713  -13.1767  55.8212
 UAJ  H101  H   HCR6  0   0.285  27.7177  -15.4102  56.7373
 UAJ  H121  H   HCR6  0   0.285  24.1029  -15.6105  54.4379
 UAJ  H131  H   HCR6  0   0.271  24.5565  -13.3942  53.5205
 UAJ  H171  H   HCR5  0   0.370  24.9494  -11.2921  55.9031
 UAJ  H211  H   HCR6  0   0.280  24.7514   -6.4361  56.2889
 UAJ  H221  H   HCR6  0   0.285  22.5054   -5.3809  56.2482
 UAJ  H231  H   HCR6  0   0.285  20.5282   -6.6633  55.5685
 UAJ  H241  H   HCR6  0   0.280  20.7241   -9.0427  54.9019

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
 UAJ  C01  C06   aromatic  1.390  0.020  1.390
 UAJ  C01  C02   aromatic  1.387  0.020  1.387
 UAJ  C06  C05   aromatic  1.387  0.020  1.387
 UAJ  C02  C03   aromatic  1.389  0.020  1.389
 UAJ  C05  C04   aromatic  1.392  0.020  1.392
 UAJ  C03  C04   aromatic  1.391  0.020  1.391
 UAJ  C04  C07   single    1.509  0.020  1.509
 UAJ  O27  C26   double    1.203  0.020  1.203
 UAJ  O16  C15   double    1.203  0.020  1.203
 UAJ  C07  C15   single    1.517  0.020  1.517
 UAJ  C07  C08   single    1.514  0.020  1.514
 UAJ  C13  C08   aromatic  1.392  0.020  1.392
 UAJ  C13  C12   aromatic  1.388  0.020  1.388
 UAJ  C15  C17   single    1.519  0.020  1.519
 UAJ  C26  C25   single    1.474  0.020  1.474
 UAJ  C26  C17   single    1.523  0.020  1.523
 UAJ  C24  C25   aromatic  1.387  0.020  1.387
 UAJ  C24  C23   aromatic  1.387  0.020  1.387
 UAJ  C08  C09   aromatic  1.392  0.020  1.392
 UAJ  C12  C11   aromatic  1.385  0.020  1.385
 UAJ  C25  C20   aromatic  1.390  0.020  1.390
 UAJ  C17  C18   single    1.530  0.020  1.530
 UAJ  C23  C22   aromatic  1.398  0.020  1.398
 UAJ  C20  C18   single    1.473  0.020  1.473
 UAJ  C20  C21   aromatic  1.387  0.020  1.387
 UAJ  C18  O19   double    1.204  0.020  1.204
 UAJ  C09  C10   aromatic  1.385  0.020  1.385
 UAJ  C11  C10   aromatic  1.387  0.020  1.387
 UAJ  C11  CL1   single    1.732  0.020  1.732
 UAJ  C22  C21   aromatic  1.387  0.020  1.387
 UAJ  C01  H011  single    0.930  0.020  1.080
 UAJ  C02  H021  single    0.930  0.020  1.080
 UAJ  C03  H031  single    0.930  0.020  1.080
 UAJ  C05  H051  single    0.930  0.020  1.080
 UAJ  C06  H061  single    0.930  0.020  1.080
 UAJ  C07  H071  single    0.970  0.020  1.090
 UAJ  C09  H091  single    0.930  0.020  1.080
 UAJ  C10  H101  single    0.930  0.020  1.080
 UAJ  C12  H121  single    0.930  0.020  1.080
 UAJ  C13  H131  single    0.930  0.020  1.080
 UAJ  C17  H171  single    0.970  0.020  1.090
 UAJ  C21  H211  single    0.930  0.020  1.080
 UAJ  C22  H221  single    0.930  0.020  1.080
 UAJ  C23  H231  single    0.930  0.020  1.080
 UAJ  C24  H241  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
 UAJ  H011  C01  C06  120.21  3.000
 UAJ  H011  C01  C02  120.19  3.000
 UAJ  C06   C01  C02  119.59  3.000
 UAJ  H021  C02  C03  119.74  3.000
 UAJ  H021  C02  C01  120.28  3.000
 UAJ  C03   C02  C01  119.98  3.000
 UAJ  H031  C03  C04  119.61  3.000
 UAJ  H031  C03  C02  119.62  3.000
 UAJ  C04   C03  C02  120.77  3.000
 UAJ  C07   C04  C05  121.82  3.000
 UAJ  C07   C04  C03  119.26  3.000
 UAJ  C05   C04  C03  118.90  3.000
 UAJ  H051  C05  C06  119.10  3.000
 UAJ  H051  C05  C04  120.42  3.000
 UAJ  C06   C05  C04  120.47  3.000
 UAJ  H061  C06  C05  119.66  3.000
 UAJ  H061  C06  C01  120.06  3.000
 UAJ  C05   C06  C01  120.28  3.000
 UAJ  H071  C07  C15  105.09  3.000
 UAJ  H071  C07  C08  107.01  3.000
 UAJ  C15   C07  C08  110.33  3.000
 UAJ  H071  C07  C04  108.18  3.000
 UAJ  C08   C07  C04  113.54  3.000
 UAJ  C15   C07  C04  112.18  3.000
 UAJ  C13   C08  C09  118.66  3.000
 UAJ  C09   C08  C07  119.35  3.000
 UAJ  C13   C08  C07  121.97  3.000
 UAJ  H091  C09  C10  119.03  3.000
 UAJ  H091  C09  C08  119.86  3.000
 UAJ  C10   C09  C08  121.11  3.000
 UAJ  H101  C10  C11  120.63  3.000
 UAJ  H101  C10  C09  120.29  3.000
 UAJ  C11   C10  C09  119.08  3.000
 UAJ  CL1   C11  C12  119.50  3.000
 UAJ  CL1   C11  C10  119.46  3.000
 UAJ  C12   C11  C10  121.03  3.000
 UAJ  H121  C12  C13  120.11  3.000
 UAJ  H121  C12  C11  120.75  3.000
 UAJ  C13   C12  C11  119.14  3.000
 UAJ  H131  C13  C12  118.13  3.000
 UAJ  H131  C13  C08  120.89  3.000
 UAJ  C12   C13  C08  120.98  3.000
 UAJ  O16   C15  C17  120.53  3.000
 UAJ  C17   C15  C07  115.43  3.000
 UAJ  O16   C15  C07  124.00  3.000
 UAJ  H171  C17  C26  110.24  3.000
 UAJ  H171  C17  C18  109.01  3.000
 UAJ  C26   C17  C18  104.33  3.000
 UAJ  H171  C17  C15  111.13  3.000
 UAJ  C18   C17  C15  109.56  3.000
 UAJ  C26   C17  C15  112.32  3.000
 UAJ  O19   C18  C20  127.06  3.000
 UAJ  O19   C18  C17  125.53  3.000
 UAJ  C20   C18  C17  107.41  3.000
 UAJ  C25   C20  C21  121.35  3.000
 UAJ  C21   C20  C18  128.27  3.000
 UAJ  C25   C20  C18  110.37  3.000
 UAJ  H211  C21  C22  121.07  3.000
 UAJ  H211  C21  C20  121.33  3.000
 UAJ  C22   C21  C20  117.59  3.000
 UAJ  H221  C22  C23  119.17  3.000
 UAJ  H221  C22  C21  119.75  3.000
 UAJ  C23   C22  C21  121.08  3.000
 UAJ  H231  C23  C24  119.68  3.000
 UAJ  H231  C23  C22  119.20  3.000
 UAJ  C24   C23  C22  121.12  3.000
 UAJ  H241  C24  C25  121.39  3.000
 UAJ  H241  C24  C23  120.96  3.000
 UAJ  C25   C24  C23  117.66  3.000
 UAJ  C26   C25  C24  128.61  3.000
 UAJ  C24   C25  C20  121.20  3.000
 UAJ  C26   C25  C20  110.19  3.000
 UAJ  O27   C26  C25  126.82  3.000
 UAJ  C25   C26  C17  107.69  3.000
 UAJ  O27   C26  C17  125.49  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
 UAJ  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 UAJ  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 UAJ  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 UAJ  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 UAJ  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 UAJ  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 UAJ  CONST_07  C11   C12  C13  C08     0.00   0.0  0
 UAJ  CONST_08  C11   C10  C09  C08     0.00   0.0  0
 UAJ  CONST_09  C12   C13  C08  C09     0.00   0.0  0
 UAJ  CONST_10  C12   C11  C10  C09     0.00   0.0  0
 UAJ  CONST_11  C13   C08  C09  C10     0.00   0.0  0
 UAJ  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 UAJ  CONST_13  C23   C24  C25  C20     0.00   0.0  0
 UAJ  CONST_14  C23   C22  C21  C20     0.00   0.0  0
 UAJ  CONST_15  C24   C25  C20  C21     0.00   0.0  0
 UAJ  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 UAJ  CONST_17  C25   C24  C23  C22     0.00   0.0  0
 UAJ  CONST_18  C25   C20  C21  C22     0.00   0.0  0
 UAJ  CONST_19  C07   C04  C03  C02   180.00   0.0  0
 UAJ  CONST_20  C07   C04  C05  C06   180.00   0.0  0
 UAJ  CONST_21  C12   C13  C08  C07   180.00   0.0  0
 UAJ  CONST_22  C10   C09  C08  C07   180.00   0.0  0
 UAJ  CONST_23  CL1   C11  C10  C09   180.00   0.0  0
 UAJ  CONST_24  CL1   C11  C12  C13   180.00   0.0  0
 UAJ  CONST_25  H051  C05  C06  C01   180.00   0.0  0
 UAJ  CONST_26  H031  C03  C02  C01   180.00   0.0  0
 UAJ  CONST_27  H061  C06  C01  C02   180.00   0.0  0
 UAJ  CONST_28  H011  C01  C02  C03   180.00   0.0  0
 UAJ  CONST_29  H021  C02  C03  C04   180.00   0.0  0
 UAJ  CONST_30  H121  C12  C13  C08   180.00   0.0  0
 UAJ  CONST_31  H101  C10  C09  C08   180.00   0.0  0
 UAJ  CONST_32  H131  C13  C08  C09   180.00   0.0  0
 UAJ  CONST_33  H091  C09  C10  C11   180.00   0.0  0
 UAJ  CONST_34  H211  C21  C20  C18     0.00   0.0  0
 UAJ  CONST_35  H241  C24  C25  C20   180.00   0.0  0
 UAJ  CONST_36  H221  C22  C21  C20   180.00   0.0  0
 UAJ  CONST_37  H231  C23  C22  C21   180.00   0.0  0
 UAJ  Var_01    C24   C25  C26  C17  -179.23  30.0  1
 UAJ  Var_02    C25   C20  C18  C17    -0.64  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
 UAJ  chir_01  C07  C04  C15  C08  negativ
 UAJ  chir_02  C17  C15  C26  C18  positiv

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
 UAJ  plan-1  C01   0.020
 UAJ  plan-1  C02   0.020
 UAJ  plan-1  C03   0.020
 UAJ  plan-1  C04   0.020
 UAJ  plan-1  C05   0.020
 UAJ  plan-1  C06   0.020
 UAJ  plan-1  C07   0.020
 UAJ  plan-1  H011  0.020
 UAJ  plan-1  H021  0.020
 UAJ  plan-1  H031  0.020
 UAJ  plan-1  H051  0.020
 UAJ  plan-1  H061  0.020
 UAJ  plan-2  C07   0.020
 UAJ  plan-2  C08   0.020
 UAJ  plan-2  C09   0.020
 UAJ  plan-2  C10   0.020
 UAJ  plan-2  C11   0.020
 UAJ  plan-2  C12   0.020
 UAJ  plan-2  C13   0.020
 UAJ  plan-2  CL1   0.020
 UAJ  plan-2  H091  0.020
 UAJ  plan-2  H101  0.020
 UAJ  plan-2  H121  0.020
 UAJ  plan-2  H131  0.020
 UAJ  plan-3  C18   0.020
 UAJ  plan-3  C20   0.020
 UAJ  plan-3  C21   0.020
 UAJ  plan-3  C22   0.020
 UAJ  plan-3  C23   0.020
 UAJ  plan-3  C24   0.020
 UAJ  plan-3  C25   0.020
 UAJ  plan-3  C26   0.020
 UAJ  plan-3  H211  0.020
 UAJ  plan-3  H221  0.020
 UAJ  plan-3  H231  0.020
 UAJ  plan-3  H241  0.020
 UAJ  plan-4  C07   0.020
 UAJ  plan-4  C15   0.020
 UAJ  plan-4  C17   0.020
 UAJ  plan-4  O16   0.020
 UAJ  plan-5  C17   0.020
 UAJ  plan-5  C18   0.020
 UAJ  plan-5  C20   0.020
 UAJ  plan-5  O19   0.020
 UAJ  plan-6  C17   0.020
 UAJ  plan-6  C25   0.020
 UAJ  plan-6  C26   0.020
 UAJ  plan-6  O27   0.020

