# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 05:59:37 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: phenyl-[2,3,4-tris(oxidanyl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1O)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
 CUH  CUH  phenyl-[2,3,4-tris(oxidanyl)phenyl]methanone  ligand  27  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CUH
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
 CUH  C10   C  CR6   0   0.327  -0.9861  -0.2269   0.4645
 CUH  C13   C  CR16  0  -0.375  -2.6535   1.2755  -1.2020
 CUH  C01   C  CR16  0  -0.249   4.1877  -1.3701  -0.3997
 CUH  C02   C  CR16  0  -0.247   4.3197  -0.2148   0.3617
 CUH  C03   C  CR16  0  -0.272   3.2527   0.6610   0.4822
 CUH  C04   C  CR6   0  -0.008   2.0346   0.3742  -0.1333
 CUH  C05   C  CR16  0  -0.265   1.9074  -0.7883  -0.8906
 CUH  C06   C  CR16  0  -0.247   2.9834  -1.6514  -1.0319
 CUH  C07   C  C     0   0.368   0.9239   1.3579  -0.0424
 CUH  O08   O  O     0  -0.396   1.1661   2.5423   0.0951
 CUH  C09   C  CR6   0  -0.186  -0.4754   0.8949  -0.1986
 CUH  C11   C  CR6   0   0.097  -2.3209  -0.5897   0.2887
 CUH  C12   C  CR6   0   0.336  -3.1511   0.1443  -0.5551
 CUH  C14   C  CR16  0  -0.275  -1.3413   1.6455  -0.9971
 CUH  O15   O  OH1   0  -0.619  -4.4262  -0.2080  -0.7565
 CUH  O16   O  OH1   0  -0.661  -2.8053  -1.7045   0.9262
 CUH  O17   O  OH1   0  -0.607  -0.1981  -0.9207   1.2938
 CUH  H131  H  HCR6  0   0.270  -3.2975   1.8493  -1.8547
 CUH  H021  H  HCR6  0   0.262   5.2565   0.0048   0.8568
 CUH  H031  H  HCR6  0   0.261   3.3616   1.5646   1.0680
 CUH  H051  H  HCR6  0   0.259   0.9754  -1.0109  -1.3950
 CUH  H061  H  HCR6  0   0.262   2.8820  -2.5443  -1.6346
 CUH  H141  H  HCR6  0   0.266  -0.9594   2.5240  -1.5004
 CUH  H151  H  HOH1  0   0.474  -4.6205  -1.0364  -0.2987
 CUH  H161  H  HOH1  0   0.485  -3.1964  -1.4563   1.7743
 CUH  H171  H  HOH1  0   0.475  -0.6693  -1.7004   1.6166
 CUH  H011  H  HCR6  0   0.264   5.0245  -2.0485  -0.5029

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
 CUH  O15  C12   single    1.338  0.020  1.338
 CUH  C13  C12   aromatic  1.395  0.020  1.395
 CUH  C13  C14   aromatic  1.379  0.020  1.379
 CUH  C12  C11   aromatic  1.393  0.020  1.393
 CUH  C14  C09   aromatic  1.397  0.020  1.397
 CUH  C11  O16   single    1.373  0.020  1.373
 CUH  C11  C10   aromatic  1.394  0.020  1.394
 CUH  C09  C10   aromatic  1.400  0.020  1.400
 CUH  C09  C07   single    1.482  0.020  1.482
 CUH  C10  O17   single    1.338  0.020  1.338
 CUH  C03  C02   aromatic  1.386  0.020  1.386
 CUH  C03  C04   aromatic  1.395  0.020  1.395
 CUH  C02  C01   aromatic  1.390  0.020  1.390
 CUH  C07  C04   single    1.486  0.020  1.486
 CUH  C07  O08   double    1.217  0.020  1.217
 CUH  C04  C05   aromatic  1.393  0.020  1.393
 CUH  C01  C06   aromatic  1.389  0.020  1.389
 CUH  C05  C06   aromatic  1.387  0.020  1.387
 CUH  C13  H131  single    0.930  0.020  1.080
 CUH  C01  H011  single    0.930  0.020  1.080
 CUH  C02  H021  single    0.930  0.020  1.080
 CUH  C03  H031  single    0.930  0.020  1.080
 CUH  C05  H051  single    0.930  0.020  1.080
 CUH  C06  H061  single    0.930  0.020  1.080
 CUH  C14  H141  single    0.930  0.020  1.080
 CUH  O15  H151  single    0.850  0.020  0.980
 CUH  O16  H161  single    0.850  0.020  0.980
 CUH  O17  H171  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
 CUH  O17   C10  C11  120.47  3.000
 CUH  O17   C10  C09  119.63  3.000
 CUH  C11   C10  C09  119.87  3.000
 CUH  H131  C13  C14  120.93  3.000
 CUH  H131  C13  C12  119.84  3.000
 CUH  C14   C13  C12  119.22  3.000
 CUH  H011  C01  C06  120.00  3.000
 CUH  H011  C01  C02  119.99  3.000
 CUH  C06   C01  C02  120.00  3.000
 CUH  H021  C02  C03  119.91  3.000
 CUH  H021  C02  C01  120.10  3.000
 CUH  C03   C02  C01  119.99  3.000
 CUH  H031  C03  C04  119.89  3.000
 CUH  H031  C03  C02  119.82  3.000
 CUH  C04   C03  C02  120.28  3.000
 CUH  C07   C04  C05  121.14  3.000
 CUH  C05   C04  C03  119.42  3.000
 CUH  C07   C04  C03  119.31  3.000
 CUH  H051  C05  C06  119.50  3.000
 CUH  H051  C05  C04  120.22  3.000
 CUH  C06   C05  C04  120.26  3.000
 CUH  H061  C06  C05  119.85  3.000
 CUH  H061  C06  C01  120.13  3.000
 CUH  C05   C06  C01  120.02  3.000
 CUH  C09   C07  O08  120.26  3.000
 CUH  O08   C07  C04  120.16  3.000
 CUH  C09   C07  C04  119.49  3.000
 CUH  C14   C09  C07  118.53  3.000
 CUH  C07   C09  C10  123.02  3.000
 CUH  C14   C09  C10  118.39  3.000
 CUH  O16   C11  C12  119.94  3.000
 CUH  O16   C11  C10  119.38  3.000
 CUH  C12   C11  C10  120.66  3.000
 CUH  O15   C12  C11  121.36  3.000
 CUH  C11   C12  C13  119.71  3.000
 CUH  O15   C12  C13  118.92  3.000
 CUH  H141  C14  C09  118.91  3.000
 CUH  H141  C14  C13  118.99  3.000
 CUH  C09   C14  C13  122.06  3.000
 CUH  H151  O15  C12  110.25  3.000
 CUH  H161  O16  C11  109.99  3.000
 CUH  H171  O17  C10  109.77  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
 CUH  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 CUH  CONST_02  C13   C14  C09  C10     0.00   0.0  0
 CUH  CONST_03  C04   C03  C02  C01     0.00   0.0  0
 CUH  CONST_04  C04   C05  C06  C01     0.00   0.0  0
 CUH  CONST_05  C05   C04  C03  C02     0.00   0.0  0
 CUH  CONST_06  C05   C06  C01  C02     0.00   0.0  0
 CUH  CONST_07  C06   C01  C02  C03     0.00   0.0  0
 CUH  CONST_08  C06   C05  C04  C03     0.00   0.0  0
 CUH  CONST_09  C12   C13  C14  C09     0.00   0.0  0
 CUH  CONST_10  C12   C11  C10  C09     0.00   0.0  0
 CUH  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 CUH  CONST_12  C14   C09  C10  C11     0.00   0.0  0
 CUH  CONST_13  O15   C12  C11  C10   180.00   0.0  0
 CUH  CONST_14  O16   C11  C12  C13   180.00   0.0  0
 CUH  CONST_15  C07   C09  C14  C13   180.00   0.0  0
 CUH  CONST_16  C07   C04  C03  C02   180.00   0.0  0
 CUH  CONST_17  C07   C04  C05  C06   180.00   0.0  0
 CUH  CONST_18  C11   C10  C09  C07   180.00   0.0  0
 CUH  CONST_19  O16   C11  C10  C09   180.00   0.0  0
 CUH  CONST_20  O17   C10  C11  C12   180.00   0.0  0
 CUH  CONST_21  O15   C12  C13  C14   180.00   0.0  0
 CUH  CONST_22  O17   C10  C09  C14   180.00   0.0  0
 CUH  CONST_23  H141  C14  C09  C10   180.00   0.0  0
 CUH  CONST_24  H031  C03  C02  C01   180.00   0.0  0
 CUH  CONST_25  H051  C05  C06  C01   180.00   0.0  0
 CUH  CONST_26  H061  C06  C01  C02   180.00   0.0  0
 CUH  CONST_27  H011  C01  C02  C03   180.00   0.0  0
 CUH  CONST_28  H021  C02  C03  C04   180.00   0.0  0
 CUH  CONST_29  H131  C13  C14  C09   180.00   0.0  0
 CUH  Var_01    C04   C07  C09  C10    47.08  30.0  2
 CUH  Var_02    C09   C07  C04  C03  -156.19  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
 CUH  plan-1  C10   0.020
 CUH  plan-1  C13   0.020
 CUH  plan-1  C07   0.020
 CUH  plan-1  C09   0.020
 CUH  plan-1  C11   0.020
 CUH  plan-1  C12   0.020
 CUH  plan-1  C14   0.020
 CUH  plan-1  O15   0.020
 CUH  plan-1  O16   0.020
 CUH  plan-1  O17   0.020
 CUH  plan-1  H131  0.020
 CUH  plan-1  H141  0.020
 CUH  plan-2  C01   0.020
 CUH  plan-2  C02   0.020
 CUH  plan-2  C03   0.020
 CUH  plan-2  C04   0.020
 CUH  plan-2  C05   0.020
 CUH  plan-2  C06   0.020
 CUH  plan-2  C07   0.020
 CUH  plan-2  H021  0.020
 CUH  plan-2  H031  0.020
 CUH  plan-2  H051  0.020
 CUH  plan-2  H061  0.020
 CUH  plan-2  H011  0.020
 CUH  plan-3  C04   0.020
 CUH  plan-3  C07   0.020
 CUH  plan-3  O08   0.020
 CUH  plan-3  C09   0.020

