# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:23:35 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(2-bromophenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)CC(=O)c1ccccc1Br
#
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
 I92  I92  '4-(2-bromophenyl)-2,4-dioxobutanoic acid'  ligand  21  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I92
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
 I92  O01   O   OC    -1  -0.574  -3.9862  -0.0698  -1.9990
 I92  C02   C   C      0   0.361  -3.6733   0.4870  -0.9402
 I92  O03   O   O      0  -0.571  -4.3238   1.2803  -0.2410
 I92  C04   C   C      0   0.240  -2.2543   0.1449  -0.4022
 I92  O05   O   O      0  -0.369  -1.4874  -0.5494  -1.0225
 I92  C06   C   CH2    0  -0.706  -1.8847   0.7093   0.9540
 I92  C07   C   C      0   0.397  -0.4773   0.3272   1.3251
 I92  O08   O   O      0  -0.368  -0.2397  -0.4505   2.2186
 I92  C09   C   CR6    0   0.044   0.6284   0.9483   0.5336
 I92  C10   C   CR16   0  -0.284   0.5795   2.3174   0.2741
 I92  C11   C   CR16   0  -0.234   1.6108   2.9668  -0.3851
 I92  C12   C   CR16   0  -0.251   2.7073   2.2407  -0.8203
 I92  C13   C   CR16   0  -0.222   2.7711   0.8727  -0.5942
 I92  C14   C   CR6    0  -0.145   1.7442   0.2371   0.0876
 I92  BR15  BR  BR     0  -0.033   1.8866  -1.6324   0.3069
 I92  H06   H   HCH2   0   0.300  -2.0274   1.7919   0.9399
 I92  H06A  H   HCH2   0   0.307  -2.5827   0.3241   1.7015
 I92  H10   H   HCR6   0   0.274  -0.2711   2.8945   0.6119
 I92  H11   H   HCR6   0   0.272   1.5529   4.0324  -0.5597
 I92  H12   H   HCR6   0   0.276   3.5174   2.7297  -1.3441
 I92  H13   H   HCR6   0   0.285   3.6226   0.3109  -0.9539

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
 I92  C02   O01   deloc     1.237  0.020  1.237
 I92  C04   C02   single    1.556  0.020  1.556
 I92  O03   C02   deloc     1.241  0.020  1.241
 I92  O05   C04   double    1.206  0.020  1.206
 I92  C04   C06   single    1.515  0.020  1.515
 I92  C07   C06   single    1.505  0.020  1.505
 I92  C06   H06   single    0.970  0.020  1.090
 I92  C06   H06A  single    0.970  0.020  1.090
 I92  O08   C07   double    1.208  0.020  1.208
 I92  C07   C09   single    1.495  0.020  1.495
 I92  C14   C09   aromatic  1.396  0.020  1.396
 I92  C09   C10   aromatic  1.394  0.020  1.394
 I92  C10   C11   aromatic  1.386  0.020  1.386
 I92  C10   H10   single    0.930  0.020  1.080
 I92  C12   C11   aromatic  1.385  0.020  1.385
 I92  C11   H11   single    0.930  0.020  1.080
 I92  C13   C12   aromatic  1.388  0.020  1.388
 I92  C12   H12   single    0.930  0.020  1.080
 I92  C14   C13   aromatic  1.387  0.020  1.387
 I92  C13   H13   single    0.930  0.020  1.080
 I92  BR15  C14   single    1.888  0.020  1.888

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
 I92  C04   C02  O03  115.07  3.000
 I92  O03   C02  O01  129.60  3.000
 I92  C04   C02  O01  115.33  3.000
 I92  C06   C04  O05  121.32  3.000
 I92  C06   C04  C02  116.76  3.000
 I92  O05   C04  C02  121.92  3.000
 I92  H06A  C06  H06  105.95  3.000
 I92  H06A  C06  C07  109.82  3.000
 I92  H06   C06  C07  112.16  3.000
 I92  H06A  C06  C04  108.98  3.000
 I92  H06   C06  C04  109.02  3.000
 I92  C07   C06  C04  110.76  3.000
 I92  C09   C07  O08  120.90  3.000
 I92  C09   C07  C06  117.11  3.000
 I92  O08   C07  C06  121.99  3.000
 I92  C14   C09  C10  117.96  3.000
 I92  C10   C09  C07  118.72  3.000
 I92  C14   C09  C07  123.26  3.000
 I92  H10   C10  C11  118.93  3.000
 I92  H10   C10  C09  119.55  3.000
 I92  C11   C10  C09  121.51  3.000
 I92  H11   C11  C12  120.54  3.000
 I92  H11   C11  C10  119.92  3.000
 I92  C12   C11  C10  119.53  3.000
 I92  H12   C12  C13  119.34  3.000
 I92  H12   C12  C11  120.53  3.000
 I92  C13   C12  C11  120.12  3.000
 I92  H13   C13  C14  120.55  3.000
 I92  H13   C13  C12  119.60  3.000
 I92  C14   C13  C12  119.85  3.000
 I92  BR15  C14  C13  117.07  3.000
 I92  BR15  C14  C09  121.85  3.000
 I92  C13   C14  C09  121.01  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
 I92  CONST_01  C12   C13  C14  C09     0.00   0.0  0
 I92  CONST_02  C12   C11  C10  C09     0.00   0.0  0
 I92  CONST_03  C13   C14  C09  C10     0.00   0.0  0
 I92  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 I92  CONST_05  C14   C09  C10  C11     0.00   0.0  0
 I92  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 I92  CONST_07  C13   C14  C09  C07   180.00   0.0  0
 I92  CONST_08  C11   C10  C09  C07   180.00   0.0  0
 I92  CONST_09  BR15  C14  C09  C10   180.00   0.0  0
 I92  CONST_10  BR15  C14  C13  C12   180.00   0.0  0
 I92  CONST_11  H13   C13  C14  C09   180.00   0.0  0
 I92  CONST_12  H11   C11  C10  C09   180.00   0.0  0
 I92  CONST_13  H12   C12  C11  C10   180.00   0.0  0
 I92  CONST_14  H10   C10  C11  C12   180.00   0.0  0
 I92  Var_01    C14   C09  C07  C06  -137.41  30.0  2
 I92  Var_02    C09   C07  C06  C04    68.86  30.0  1
 I92  Var_03    O05   C04  C02  O01     4.44  30.0  2
 I92  Var_04    C07   C06  C04  C02  -178.51  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
 I92  plan-1  C07   0.020
 I92  plan-1  C09   0.020
 I92  plan-1  C10   0.020
 I92  plan-1  C11   0.020
 I92  plan-1  C12   0.020
 I92  plan-1  C13   0.020
 I92  plan-1  C14   0.020
 I92  plan-1  BR15  0.020
 I92  plan-1  H10   0.020
 I92  plan-1  H11   0.020
 I92  plan-1  H12   0.020
 I92  plan-1  H13   0.020
 I92  plan-2  C02   0.020
 I92  plan-2  C04   0.020
 I92  plan-2  O05   0.020
 I92  plan-2  C06   0.020
 I92  plan-3  C06   0.020
 I92  plan-3  C07   0.020
 I92  plan-3  O08   0.020
 I92  plan-3  C09   0.020
 I92  plan-4  O01   0.020
 I92  plan-4  C02   0.020
 I92  plan-4  O03   0.020
 I92  plan-4  C04   0.020

