# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 03:59:35 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: [3,4-bis(oxidanyl)phenyl]-phenyl-methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)C(=O)c2ccccc2
#
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
 CUQ  CUQ  '[3,4-bis(oxidanyl)phenyl]-phenyl-methanone'  ligand  26  16  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CUQ
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
 CUQ  C10   C  CR16  0  -0.416  -0.9439   0.5770   0.3461
 CUQ  C13   C  CR16  0  -0.369  -2.9359  -1.1385  -0.5148
 CUQ  C01   C  CR16  0  -0.249   4.1491   1.3143  -0.2366
 CUQ  C02   C  CR16  0  -0.241   3.0200   1.5553  -1.0070
 CUQ  C03   C  CR16  0  -0.282   1.9015   0.7446  -0.8741
 CUQ  C04   C  CR6   0  -0.040   1.9118  -0.3254   0.0199
 CUQ  C05   C  CR16  0  -0.272   3.0591  -0.5753   0.7737
 CUQ  C06   C  CR16  0  -0.245   4.1660   0.2493   0.6570
 CUQ  C07   C  C     0   0.360   0.7593  -1.2627   0.1326
 CUQ  C09   C  CR6   0  -0.042  -0.6196  -0.7406   0.0038
 CUQ  C11   C  CR6   0   0.310  -2.2450   1.0360   0.2682
 CUQ  C12   C  CR6   0   0.293  -3.2570   0.1701  -0.1767
 CUQ  C14   C  CR16  0  -0.282  -1.6334  -1.5971  -0.4139
 CUQ  O08   O  O     0  -0.401   0.9616  -2.4476   0.3247
 CUQ  O15   O  OH1   0  -0.613  -4.4983   0.6720  -0.2452
 CUQ  O16   O  OH1   0  -0.626  -2.6185   2.2873   0.6004
 CUQ  H101  H  HCR6  0   0.284  -0.1746   1.2512   0.7047
 CUQ  H131  H  HCR6  0   0.280  -3.7174  -1.8061  -0.8597
 CUQ  H021  H  HCR6  0   0.265   3.0078   2.3758  -1.7119
 CUQ  H031  H  HCR6  0   0.273   1.0295   0.9361  -1.4861
 CUQ  H051  H  HCR6  0   0.263   3.0783  -1.4079   1.4647
 CUQ  H061  H  HCR6  0   0.263   5.0450   0.0597   1.2590
 CUQ  H141  H  HCR6  0   0.264  -1.4091  -2.6207  -0.6809
 CUQ  H151  H  HOH1  0   0.480  -5.1155  -0.0024  -0.5518
 CUQ  H161  H  HOH1  0   0.477  -1.8516   2.7984   0.8817
 CUQ  H011  H  HCR6  0   0.266   5.0174   1.9529  -0.3337

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
 CUQ  O16  C11   single    1.348  0.020  1.348
 CUQ  C11  C10   aromatic  1.382  0.020  1.382
 CUQ  C11  C12   aromatic  1.404  0.020  1.404
 CUQ  O15  C12   single    1.341  0.020  1.341
 CUQ  C10  C09   aromatic  1.399  0.020  1.399
 CUQ  C12  C13   aromatic  1.389  0.020  1.389
 CUQ  C09  C07   single    1.480  0.020  1.480
 CUQ  C09  C14   aromatic  1.391  0.020  1.391
 CUQ  C13  C14   aromatic  1.385  0.020  1.385
 CUQ  C03  C02   aromatic  1.388  0.020  1.388
 CUQ  C03  C04   aromatic  1.394  0.020  1.394
 CUQ  C02  C01   aromatic  1.388  0.020  1.388
 CUQ  C04  C07   single    1.490  0.020  1.490
 CUQ  C04  C05   aromatic  1.395  0.020  1.395
 CUQ  C07  O08   double    1.217  0.020  1.217
 CUQ  C01  C06   aromatic  1.390  0.020  1.390
 CUQ  C05  C06   aromatic  1.385  0.020  1.385
 CUQ  C10  H101  single    0.930  0.020  1.080
 CUQ  C13  H131  single    0.930  0.020  1.080
 CUQ  C01  H011  single    0.930  0.020  1.080
 CUQ  C02  H021  single    0.930  0.020  1.080
 CUQ  C03  H031  single    0.930  0.020  1.080
 CUQ  C05  H051  single    0.930  0.020  1.080
 CUQ  C06  H061  single    0.930  0.020  1.080
 CUQ  C14  H141  single    0.930  0.020  1.080
 CUQ  O15  H151  single    0.850  0.020  0.980
 CUQ  O16  H161  single    0.850  0.020  0.980

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
 CUQ  H101  C10  C11  118.71  3.000
 CUQ  H101  C10  C09  120.14  3.000
 CUQ  C11   C10  C09  121.14  3.000
 CUQ  H131  C13  C14  119.83  3.000
 CUQ  H131  C13  C12  119.39  3.000
 CUQ  C14   C13  C12  120.78  3.000
 CUQ  H011  C01  C06  120.00  3.000
 CUQ  H011  C01  C02  120.02  3.000
 CUQ  C06   C01  C02  119.98  3.000
 CUQ  H021  C02  C03  119.77  3.000
 CUQ  H021  C02  C01  120.17  3.000
 CUQ  C03   C02  C01  120.07  3.000
 CUQ  H031  C03  C04  120.28  3.000
 CUQ  H031  C03  C02  119.46  3.000
 CUQ  C04   C03  C02  120.25  3.000
 CUQ  C07   C04  C05  118.85  3.000
 CUQ  C05   C04  C03  119.33  3.000
 CUQ  C07   C04  C03  121.71  3.000
 CUQ  H051  C05  C06  119.85  3.000
 CUQ  H051  C05  C04  119.82  3.000
 CUQ  C06   C05  C04  120.32  3.000
 CUQ  H061  C06  C05  119.86  3.000
 CUQ  H061  C06  C01  120.11  3.000
 CUQ  C05   C06  C01  120.03  3.000
 CUQ  O08   C07  C09  120.79  3.000
 CUQ  O08   C07  C04  119.72  3.000
 CUQ  C09   C07  C04  119.48  3.000
 CUQ  C14   C09  C07  119.20  3.000
 CUQ  C14   C09  C10  118.96  3.000
 CUQ  C07   C09  C10  121.79  3.000
 CUQ  O16   C11  C12  116.80  3.000
 CUQ  C12   C11  C10  119.45  3.000
 CUQ  O16   C11  C10  123.75  3.000
 CUQ  O15   C12  C11  116.91  3.000
 CUQ  O15   C12  C13  123.66  3.000
 CUQ  C11   C12  C13  119.43  3.000
 CUQ  H141  C14  C09  120.38  3.000
 CUQ  H141  C14  C13  119.38  3.000
 CUQ  C09   C14  C13  120.23  3.000
 CUQ  H151  O15  C12  110.31  3.000
 CUQ  H161  O16  C11  110.11  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
 CUQ  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 CUQ  CONST_02  C13   C14  C09  C10    0.00   0.0  0
 CUQ  CONST_03  C04   C03  C02  C01    0.00   0.0  0
 CUQ  CONST_04  C04   C05  C06  C01    0.00   0.0  0
 CUQ  CONST_05  C05   C04  C03  C02    0.00   0.0  0
 CUQ  CONST_06  C05   C06  C01  C02    0.00   0.0  0
 CUQ  CONST_07  C06   C01  C02  C03    0.00   0.0  0
 CUQ  CONST_08  C06   C05  C04  C03    0.00   0.0  0
 CUQ  CONST_09  C12   C11  C10  C09    0.00   0.0  0
 CUQ  CONST_10  C12   C13  C14  C09    0.00   0.0  0
 CUQ  CONST_11  C14   C09  C10  C11    0.00   0.0  0
 CUQ  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 CUQ  CONST_13  O15   C12  C11  C10  180.00   0.0  0
 CUQ  CONST_14  O16   C11  C12  C13  180.00   0.0  0
 CUQ  CONST_15  C07   C09  C14  C13  180.00   0.0  0
 CUQ  CONST_16  C07   C04  C03  C02  180.00   0.0  0
 CUQ  CONST_17  C07   C04  C05  C06  180.00   0.0  0
 CUQ  CONST_18  C11   C10  C09  C07  180.00   0.0  0
 CUQ  CONST_19  O16   C11  C10  C09  180.00   0.0  0
 CUQ  CONST_20  O15   C12  C13  C14  180.00   0.0  0
 CUQ  CONST_21  H141  C14  C09  C10  180.00   0.0  0
 CUQ  CONST_22  H031  C03  C02  C01  180.00   0.0  0
 CUQ  CONST_23  H051  C05  C06  C01  180.00   0.0  0
 CUQ  CONST_24  H061  C06  C01  C02  180.00   0.0  0
 CUQ  CONST_25  H011  C01  C02  C03  180.00   0.0  0
 CUQ  CONST_26  H021  C02  C03  C04  180.00   0.0  0
 CUQ  CONST_27  H131  C13  C14  C09  180.00   0.0  0
 CUQ  CONST_28  H101  C10  C11  C12  180.00   0.0  0
 CUQ  Var_01    C04   C07  C09  C10  -27.91  30.0  2
 CUQ  Var_02    C09   C07  C04  C03  -36.92  30.0  2

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
 CUQ  plan-1  C01   0.020
 CUQ  plan-1  C02   0.020
 CUQ  plan-1  C03   0.020
 CUQ  plan-1  C04   0.020
 CUQ  plan-1  C05   0.020
 CUQ  plan-1  C06   0.020
 CUQ  plan-1  C07   0.020
 CUQ  plan-1  H021  0.020
 CUQ  plan-1  H031  0.020
 CUQ  plan-1  H051  0.020
 CUQ  plan-1  H061  0.020
 CUQ  plan-1  H011  0.020
 CUQ  plan-2  C10   0.020
 CUQ  plan-2  C13   0.020
 CUQ  plan-2  C07   0.020
 CUQ  plan-2  C09   0.020
 CUQ  plan-2  C11   0.020
 CUQ  plan-2  C12   0.020
 CUQ  plan-2  C14   0.020
 CUQ  plan-2  O15   0.020
 CUQ  plan-2  O16   0.020
 CUQ  plan-2  H101  0.020
 CUQ  plan-2  H131  0.020
 CUQ  plan-2  H141  0.020
 CUQ  plan-3  C04   0.020
 CUQ  plan-3  C07   0.020
 CUQ  plan-3  C09   0.020
 CUQ  plan-3  O08   0.020

