# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:21:25 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2
#
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
 7LU  7LU  2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one  ligand  30  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7LU
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
 7LU  CL1   CL  CL    0  -0.097   4.3111   2.7738   0.0685
 7LU  C16   C   CR6   0  -0.030   3.3974   1.3096   0.0679
 7LU  C15   C   CR16  0  -0.328   2.0167   1.3955   0.0471
 7LU  C18   C   CR16  0  -0.321   4.0843   0.1039   0.0882
 7LU  C19   C   CR6   0   0.391   3.3592  -1.0804   0.0874
 7LU  O20   O   OH1   0  -0.623   4.0046  -2.2388   0.1066
 7LU  C21   C   CR66  0  -0.327   1.9480  -1.0401   0.0657
 7LU  C02   C   CR6   0   0.545   1.1504  -2.2543   0.0559
 7LU  O01   O   O     0  -0.502   1.6784  -3.3763   0.0710
 7LU  C14   C   CR66  0   0.405   1.3156   0.2003   0.0464
 7LU  O13   O   O     0  -0.472  -0.0291   0.2845   0.0294
 7LU  C04   C   CR6   0   0.430  -0.8046  -0.8084   0.0137
 7LU  C03   C   CR16  0  -0.524  -0.2687  -2.0541   0.0192
 7LU  C05   C   CR6   0   0.007  -2.2292  -0.4865  -0.0143
 7LU  C12   C   CR16  0  -0.402  -2.6574   0.8305  -0.2278
 7LU  C10   C   CR6   0   0.293  -4.0023   1.1381  -0.2589
 7LU  O11   O   OH1   0  -0.641  -4.4906   2.3797  -0.4608
 7LU  C08   C   CR6   0   0.303  -4.9607   0.1289  -0.0732
 7LU  O09   O   OH1   0  -0.617  -6.2741   0.3930  -0.0972
 7LU  C07   C   CR16  0  -0.322  -4.5358  -1.1742   0.1432
 7LU  C06   C   CR16  0  -0.326  -3.1874  -1.4812   0.1736
 7LU  H151  H   HCR6  0   0.301   1.5006   2.3451   0.0317
 7LU  H181  H   HCR6  0   0.295   5.1653   0.0780   0.1034
 7LU  H201  H   HOH1  0   0.480   3.3263  -2.9580   0.1008
 7LU  H031  H   HCR6  0   0.287  -0.9104  -2.9220  -0.0122
 7LU  H121  H   HCR6  0   0.284  -1.9424   1.6297  -0.3772
 7LU  H111  H   HOH1  0   0.486  -3.7808   3.0197  -0.5859
 7LU  H091  H   HOH1  0   0.479  -6.4339   1.3317  -0.2558
 7LU  H071  H   HCR6  0   0.279  -5.2738  -1.9517   0.2926
 7LU  H061  H   HCR6  0   0.265  -2.8997  -2.5058   0.3607

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
 7LU  O09  C08   single    1.340  0.020  1.340
 7LU  O11  C10   single    1.349  0.020  1.349
 7LU  C08  C10   aromatic  1.404  0.020  1.404
 7LU  C08  C07   aromatic  1.388  0.020  1.388
 7LU  C10  C12   aromatic  1.380  0.020  1.380
 7LU  C07  C06   aromatic  1.383  0.020  1.383
 7LU  C12  C05   aromatic  1.401  0.020  1.401
 7LU  C06  C05   aromatic  1.394  0.020  1.394
 7LU  C05  C04   single    1.461  0.020  1.461
 7LU  C04  C03   double    1.356  0.020  1.356
 7LU  C04  O13   single    1.340  0.020  1.340
 7LU  C03  C02   single    1.434  0.020  1.434
 7LU  O13  C14   single    1.347  0.020  1.347
 7LU  C02  O01   double    1.240  0.020  1.240
 7LU  C02  C21   single    1.453  0.020  1.453
 7LU  C14  C15   aromatic  1.386  0.020  1.386
 7LU  C14  C21   aromatic  1.392  0.020  1.392
 7LU  C15  C16   aromatic  1.384  0.020  1.384
 7LU  C21  C19   aromatic  1.412  0.020  1.412
 7LU  C16  C18   aromatic  1.388  0.020  1.388
 7LU  C16  CL1   single    1.726  0.020  1.726
 7LU  C19  C18   aromatic  1.389  0.020  1.389
 7LU  C19  O20   single    1.326  0.020  1.326
 7LU  C15  H151  single    0.930  0.020  1.080
 7LU  C18  H181  single    0.930  0.020  1.080
 7LU  O20  H201  single    0.850  0.020  0.980
 7LU  C03  H031  single    0.930  0.020  1.080
 7LU  C12  H121  single    0.930  0.020  1.080
 7LU  O11  H111  single    0.850  0.020  0.980
 7LU  O09  H091  single    0.850  0.020  0.980
 7LU  C07  H071  single    0.930  0.020  1.080
 7LU  C06  H061  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
 7LU  C18   C16  C15  123.24  3.000
 7LU  C18   C16  CL1  118.36  3.000
 7LU  C15   C16  CL1  118.40  3.000
 7LU  H151  C15  C14  121.08  3.000
 7LU  H151  C15  C16  122.09  3.000
 7LU  C14   C15  C16  116.83  3.000
 7LU  H181  C18  C19  120.10  3.000
 7LU  H181  C18  C16  121.05  3.000
 7LU  C19   C18  C16  118.85  3.000
 7LU  C21   C19  O20  120.77  3.000
 7LU  O20   C19  C18  119.39  3.000
 7LU  C21   C19  C18  119.84  3.000
 7LU  H201  O20  C19  107.54  3.000
 7LU  C14   C21  C02  119.67  3.000
 7LU  C14   C21  C19  118.66  3.000
 7LU  C02   C21  C19  121.67  3.000
 7LU  C03   C02  O01  123.24  3.000
 7LU  O01   C02  C21  121.49  3.000
 7LU  C03   C02  C21  115.27  3.000
 7LU  O13   C14  C21  120.60  3.000
 7LU  C21   C14  C15  122.59  3.000
 7LU  O13   C14  C15  116.81  3.000
 7LU  C04   O13  C14  121.78  3.000
 7LU  C05   C04  C03  126.00  3.000
 7LU  C03   C04  O13  121.36  3.000
 7LU  C05   C04  O13  112.63  3.000
 7LU  H031  C03  C04  120.22  3.000
 7LU  H031  C03  C02  118.47  3.000
 7LU  C04   C03  C02  121.30  3.000
 7LU  C06   C05  C12  118.76  3.000
 7LU  C06   C05  C04  120.70  3.000
 7LU  C12   C05  C04  120.53  3.000
 7LU  H121  C12  C10  118.42  3.000
 7LU  H121  C12  C05  120.87  3.000
 7LU  C10   C12  C05  120.71  3.000
 7LU  C08   C10  O11  115.73  3.000
 7LU  C08   C10  C12  120.14  3.000
 7LU  O11   C10  C12  124.13  3.000
 7LU  H111  O11  C10  111.34  3.000
 7LU  C07   C08  O09  119.21  3.000
 7LU  C07   C08  C10  119.12  3.000
 7LU  O09   C08  C10  121.67  3.000
 7LU  H091  O09  C08  110.91  3.000
 7LU  H071  C07  C06  120.15  3.000
 7LU  H071  C07  C08  119.16  3.000
 7LU  C06   C07  C08  120.69  3.000
 7LU  H061  C06  C07  118.29  3.000
 7LU  H061  C06  C05  121.13  3.000
 7LU  C07   C06  C05  120.58  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
 7LU  CONST_01  C21   C14  C15  C16     0.00   0.0  0
 7LU  CONST_02  C21   C19  C18  C16     0.00   0.0  0
 7LU  CONST_03  C19   C21  C14  C15     0.00   0.0  0
 7LU  CONST_04  C19   C18  C16  C15     0.00   0.0  0
 7LU  CONST_05  C14   C15  C16  C18     0.00   0.0  0
 7LU  CONST_06  C14   C21  C19  C18     0.00   0.0  0
 7LU  CONST_07  C08   C10  C12  C05     0.00   0.0  0
 7LU  CONST_08  C08   C07  C06  C05     0.00   0.0  0
 7LU  CONST_09  C07   C08  C10  C12     0.00   0.0  0
 7LU  CONST_10  C07   C06  C05  C12     0.00   0.0  0
 7LU  CONST_11  C06   C07  C08  C10     0.00   0.0  0
 7LU  CONST_12  C06   C05  C12  C10     0.00   0.0  0
 7LU  CONST_13  C10   C12  C05  C04   180.00   0.0  0
 7LU  CONST_14  C07   C06  C05  C04   180.00   0.0  0
 7LU  CONST_15  C14   C15  C16  CL1   180.00   0.0  0
 7LU  CONST_16  C19   C18  C16  CL1   180.00   0.0  0
 7LU  CONST_17  O20   C19  C18  C16   180.00   0.0  0
 7LU  CONST_18  C02   C21  C19  O20     0.00   0.0  0
 7LU  CONST_19  C14   C21  C19  O20   180.00   0.0  0
 7LU  CONST_20  O11   C10  C12  C05   180.00   0.0  0
 7LU  CONST_21  O09   C08  C10  C12   180.00   0.0  0
 7LU  CONST_22  C07   C08  C10  O11   180.00   0.0  0
 7LU  CONST_23  C06   C07  C08  O09   180.00   0.0  0
 7LU  CONST_24  H181  C18  C16  C15   180.00   0.0  0
 7LU  CONST_25  H151  C15  C16  C18   180.00   0.0  0
 7LU  CONST_26  H121  C12  C05  C04     0.00   0.0  0
 7LU  CONST_27  H061  C06  C05  C04     0.00   0.0  0
 7LU  CONST_28  H071  C07  C06  C05   180.00   0.0  0
 7LU  Var_01    C03   C02  C21  C19  -179.36  30.0  1
 7LU  Var_02    C04   C03  C02  C21    -0.89  30.0  1
 7LU  Var_03    C05   C04  C03  C02  -179.61  30.0  1
 7LU  Var_04    C12   C05  C04  O13     9.81  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
 7LU  plan-1  C04   0.020
 7LU  plan-1  C05   0.020
 7LU  plan-1  C12   0.020
 7LU  plan-1  C10   0.020
 7LU  plan-1  O11   0.020
 7LU  plan-1  C08   0.020
 7LU  plan-1  O09   0.020
 7LU  plan-1  C07   0.020
 7LU  plan-1  C06   0.020
 7LU  plan-1  H121  0.020
 7LU  plan-1  H071  0.020
 7LU  plan-1  H061  0.020
 7LU  plan-2  CL1   0.020
 7LU  plan-2  C16   0.020
 7LU  plan-2  C15   0.020
 7LU  plan-2  C18   0.020
 7LU  plan-2  C19   0.020
 7LU  plan-2  O20   0.020
 7LU  plan-2  C21   0.020
 7LU  plan-2  C02   0.020
 7LU  plan-2  C14   0.020
 7LU  plan-2  O13   0.020
 7LU  plan-2  H151  0.020
 7LU  plan-2  H181  0.020
 7LU  plan-3  C21   0.020
 7LU  plan-3  C02   0.020
 7LU  plan-3  O01   0.020
 7LU  plan-3  C03   0.020

