# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:39:19 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
#
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
 8KX  8KX  3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide  ligand  44  32  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8KX
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
 8KX  N    N  NC1   0  -0.810   2.5922   2.5796   0.4549
 8KX  C    C  CT    0   1.053   3.6252  -2.9044  -0.6328
 8KX  O    O  OS    0  -0.632   1.0578   4.4350   1.0756
 8KX  C01  C  CR16  0  -0.231  -5.7267  -2.7234  -0.2621
 8KX  C02  C  CR16  0  -0.227  -5.4130  -2.9187   1.0774
 8KX  C03  C  CR16  0  -0.269  -4.3897  -2.1936   1.6660
 8KX  C04  C  CR66  0  -0.021  -3.6701  -1.2672   0.9193
 8KX  C05  C  CR66  0  -0.006  -3.9853  -1.0724  -0.4303
 8KX  C06  C  CR16  0  -0.267  -5.0156  -1.8036  -1.0148
 8KX  C07  C  CR6   0   0.325  -2.5801  -0.5040   1.5724
 8KX  C08  C  CR66  0  -0.041  -1.8329   0.4675   0.7458
 8KX  C09  C  CR66  0  -0.164  -2.1511   0.6571  -0.6125
 8KX  C10  C  CR6   0   0.402  -3.2371  -0.1011  -1.2477
 8KX  C11  C  CR16  0  -0.302  -0.8081   1.1872   1.3212
 8KX  C12  C  CR6   0  -0.320  -0.0926   2.1019   0.5546
 8KX  C13  C  CR6   0   0.401  -0.3819   2.3084  -0.7846
 8KX  C14  C  CR6   0   0.298  -1.4305   1.5698  -1.3779
 8KX  O02  O  O     0  -0.373  -2.3107  -0.6722   2.7439
 8KX  O03  O  OH1   0  -0.619  -1.6452   1.8171  -2.6634
 8KX  O04  O  OH1   0  -0.595   0.3336   3.1710  -1.4939
 8KX  S    S  S     0   1.382   1.2325   3.0161   1.3070
 8KX  O05  O  OS    0  -0.623   1.3645   2.5200   2.6622
 8KX  C15  C  CR6   0   0.301   2.8496   1.2161   0.1942
 8KX  C16  C  CR16  0  -0.262   3.0368   0.3125   1.2367
 8KX  C17  C  CR16  0  -0.263   3.2885  -1.0175   0.9536
 8KX  C18  C  CR6   0  -0.198   3.3804  -1.4543  -0.3638
 8KX  C19  C  CR16  0  -0.276   3.2099  -0.5488  -1.4020
 8KX  C20  C  CR16  0  -0.278   2.9342   0.7794  -1.1232
 8KX  F01  F  F     0  -0.302   3.9805  -3.1402  -1.8989
 8KX  F02  F  F     0  -0.311   4.5942  -3.4013   0.1475
 8KX  F    F  F     0  -0.314   2.5293  -3.6413  -0.3928
 8KX  H1   H  HNC1  0   0.429   2.7415   3.1931  -0.3392
 8KX  H2   H  HCR6  0   0.280  -6.5264  -3.2891  -0.7204
 8KX  H3   H  HCR6  0   0.281  -5.9671  -3.6380   1.6650
 8KX  H4   H  HCR6  0   0.277  -4.1487  -2.3480   2.7087
 8KX  H5   H  HCR6  0   0.279  -5.2620  -1.6553  -2.0570
 8KX  H6   H  HCR6  0   0.295  -0.5586   1.0376   2.3618
 8KX  H7   H  HOH1  0   0.498  -2.3917   1.2513  -2.9657
 8KX  H8   H  HOH1  0   0.500   0.0541   3.1885  -2.4206
 8KX  H9   H  HCR6  0   0.288   3.0053   0.6395   2.2654
 8KX  H10  H  HCR6  0   0.282   3.4278  -1.7043   1.7781
 8KX  H11  H  HCR6  0   0.279   3.2780  -0.8593  -2.4352
 8KX  H12  H  HCR6  0   0.282   2.7887   1.4768  -1.9382
 8KX  O01  O  O     0  -0.430  -3.5101   0.0720  -2.4299

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
 8KX  F02  C    single    1.340  0.020  1.340
 8KX  F01  C    single    1.336  0.020  1.336
 8KX  C    F    single    1.342  0.020  1.342
 8KX  C    C18  single    1.495  0.020  1.495
 8KX  C17  C18  aromatic  1.391  0.020  1.391
 8KX  C17  C16  aromatic  1.383  0.020  1.383
 8KX  C18  C19  aromatic  1.388  0.020  1.388
 8KX  C16  C15  aromatic  1.392  0.020  1.392
 8KX  C19  C20  aromatic  1.385  0.020  1.385
 8KX  C15  C20  aromatic  1.390  0.020  1.390
 8KX  C15  N    single    1.412  0.020  1.412
 8KX  N    S    single    1.663  0.020  1.663
 8KX  O05  S    double    1.449  0.020  1.449
 8KX  S    C12  single    1.777  0.020  1.777
 8KX  S    O    double    1.448  0.020  1.448
 8KX  C11  C12  aromatic  1.392  0.020  1.392
 8KX  C11  C08  aromatic  1.378  0.020  1.378
 8KX  C12  C13  aromatic  1.386  0.020  1.386
 8KX  O02  C07  double    1.214  0.020  1.214
 8KX  O04  C13  single    1.326  0.020  1.326
 8KX  C13  C14  aromatic  1.413  0.020  1.413
 8KX  C08  C07  single    1.478  0.020  1.478
 8KX  C08  C09  aromatic  1.408  0.020  1.408
 8KX  C07  C04  single    1.482  0.020  1.482
 8KX  C09  C14  aromatic  1.392  0.020  1.392
 8KX  C09  C10  single    1.469  0.020  1.469
 8KX  C14  O03  single    1.327  0.020  1.327
 8KX  C04  C03  aromatic  1.391  0.020  1.391
 8KX  C04  C05  aromatic  1.400  0.020  1.400
 8KX  C03  C02  aromatic  1.385  0.020  1.385
 8KX  C10  C05  single    1.474  0.020  1.474
 8KX  C10  O01  double    1.226  0.020  1.226
 8KX  C05  C06  aromatic  1.392  0.020  1.392
 8KX  C02  C01  aromatic  1.390  0.020  1.390
 8KX  C06  C01  aromatic  1.385  0.020  1.385
 8KX  N    H1   single    0.890  0.020  1.040
 8KX  C01  H2   single    0.930  0.020  1.080
 8KX  C02  H3   single    0.930  0.020  1.080
 8KX  C03  H4   single    0.930  0.020  1.080
 8KX  C06  H5   single    0.930  0.020  1.080
 8KX  C11  H6   single    0.930  0.020  1.080
 8KX  O03  H7   single    0.850  0.020  0.980
 8KX  O04  H8   single    0.850  0.020  0.980
 8KX  C16  H9   single    0.930  0.020  1.080
 8KX  C17  H10  single    0.930  0.020  1.080
 8KX  C19  H11  single    0.930  0.020  1.080
 8KX  C20  H12  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
 8KX  H1   N    C15  114.36  3.000
 8KX  H1   N    S    111.27  3.000
 8KX  C15  N    S    119.82  3.000
 8KX  F    C    F02  106.43  3.000
 8KX  F    C    F01  106.84  3.000
 8KX  F02  C    F01  107.11  3.000
 8KX  F    C    C18  111.51  3.000
 8KX  F01  C    C18  112.66  3.000
 8KX  F02  C    C18  111.92  3.000
 8KX  H2   C01  C06  119.79  3.000
 8KX  H2   C01  C02  120.12  3.000
 8KX  C06  C01  C02  120.09  3.000
 8KX  H3   C02  C03  119.71  3.000
 8KX  H3   C02  C01  120.11  3.000
 8KX  C03  C02  C01  120.18  3.000
 8KX  H4   C03  C04  119.84  3.000
 8KX  H4   C03  C02  119.97  3.000
 8KX  C04  C03  C02  120.18  3.000
 8KX  C07  C04  C05  121.26  3.000
 8KX  C05  C04  C03  119.60  3.000
 8KX  C07  C04  C03  119.14  3.000
 8KX  C10  C05  C06  119.29  3.000
 8KX  C06  C05  C04  119.90  3.000
 8KX  C10  C05  C04  120.81  3.000
 8KX  H5   C06  C05  120.09  3.000
 8KX  H5   C06  C01  119.86  3.000
 8KX  C05  C06  C01  120.05  3.000
 8KX  O02  C07  C08  121.23  3.000
 8KX  C08  C07  C04  117.63  3.000
 8KX  O02  C07  C04  121.14  3.000
 8KX  C11  C08  C09  120.04  3.000
 8KX  C09  C08  C07  120.91  3.000
 8KX  C11  C08  C07  119.05  3.000
 8KX  C14  C09  C10  118.90  3.000
 8KX  C10  C09  C08  120.98  3.000
 8KX  C14  C09  C08  120.11  3.000
 8KX  O01  C10  C09  120.59  3.000
 8KX  O01  C10  C05  121.00  3.000
 8KX  C09  C10  C05  118.41  3.000
 8KX  H6   C11  C12  120.19  3.000
 8KX  H6   C11  C08  120.10  3.000
 8KX  C12  C11  C08  119.71  3.000
 8KX  S    C12  C13  119.23  3.000
 8KX  C13  C12  C11  121.54  3.000
 8KX  S    C12  C11  119.23  3.000
 8KX  O04  C13  C14  121.04  3.000
 8KX  C14  C13  C12  118.87  3.000
 8KX  O04  C13  C12  120.07  3.000
 8KX  O03  C14  C13  115.44  3.000
 8KX  O03  C14  C09  124.84  3.000
 8KX  C13  C14  C09  119.73  3.000
 8KX  H7   O03  C14  108.25  3.000
 8KX  H8   O04  C13  111.58  3.000
 8KX  O05  S    C12  106.72  3.000
 8KX  C12  S    O    110.27  3.000
 8KX  O05  S    O    119.72  3.000
 8KX  O    S    N    105.90  3.000
 8KX  C12  S    N    104.93  3.000
 8KX  O05  S    N    108.35  3.000
 8KX  C20  C15  C16  119.83  3.000
 8KX  C20  C15  N    119.30  3.000
 8KX  C16  C15  N    120.87  3.000
 8KX  H9   C16  C17  119.44  3.000
 8KX  H9   C16  C15  120.85  3.000
 8KX  C17  C16  C15  119.70  3.000
 8KX  H10  C17  C18  120.92  3.000
 8KX  H10  C17  C16  118.55  3.000
 8KX  C18  C17  C16  120.52  3.000
 8KX  C19  C18  C17  119.70  3.000
 8KX  C19  C18  C    121.21  3.000
 8KX  C17  C18  C    119.07  3.000
 8KX  H11  C19  C20  118.71  3.000
 8KX  H11  C19  C18  121.32  3.000
 8KX  C20  C19  C18  119.97  3.000
 8KX  H12  C20  C19  119.55  3.000
 8KX  H12  C20  C15  120.18  3.000
 8KX  C19  C20  C15  120.27  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
 8KX  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 8KX  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 8KX  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 8KX  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 8KX  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 8KX  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 8KX  CONST_07  C13  C12  C11  C08    0.00   0.0  0
 8KX  CONST_08  C13  C14  C09  C08    0.00   0.0  0
 8KX  CONST_09  C12  C11  C08  C09    0.00   0.0  0
 8KX  CONST_10  C12  C13  C14  C09    0.00   0.0  0
 8KX  CONST_11  C14  C13  C12  C11    0.00   0.0  0
 8KX  CONST_12  C14  C09  C08  C11    0.00   0.0  0
 8KX  CONST_13  C18  C17  C16  C15    0.00   0.0  0
 8KX  CONST_14  C18  C19  C20  C15    0.00   0.0  0
 8KX  CONST_15  C19  C18  C17  C16    0.00   0.0  0
 8KX  CONST_16  C19  C20  C15  C16    0.00   0.0  0
 8KX  CONST_17  C20  C19  C18  C17    0.00   0.0  0
 8KX  CONST_18  C20  C15  C16  C17    0.00   0.0  0
 8KX  CONST_19  C17  C16  C15  N    180.00   0.0  0
 8KX  CONST_20  C19  C20  C15  N    180.00   0.0  0
 8KX  CONST_21  C16  C17  C18  C    180.00   0.0  0
 8KX  CONST_22  C20  C19  C18  C    180.00   0.0  0
 8KX  CONST_23  S    C12  C11  C08  180.00   0.0  0
 8KX  CONST_24  O03  C14  C09  C08  180.00   0.0  0
 8KX  CONST_25  O04  C13  C14  C09  180.00   0.0  0
 8KX  CONST_26  O03  C14  C09  C10    0.00   0.0  0
 8KX  CONST_27  O04  C13  C12  C11  180.00   0.0  0
 8KX  CONST_28  O03  C14  C13  C12  180.00   0.0  0
 8KX  CONST_29  S    C12  C13  C14  180.00   0.0  0
 8KX  CONST_30  H4   C03  C02  C01  180.00   0.0  0
 8KX  CONST_31  H5   C06  C01  C02  180.00   0.0  0
 8KX  CONST_32  H2   C01  C02  C03  180.00   0.0  0
 8KX  CONST_33  H3   C02  C03  C04  180.00   0.0  0
 8KX  CONST_34  H6   C11  C08  C07    0.00   0.0  0
 8KX  CONST_35  H10  C17  C16  C15  180.00   0.0  0
 8KX  CONST_36  H11  C19  C20  C15  180.00   0.0  0
 8KX  CONST_37  H12  C20  C15  C16  180.00   0.0  0
 8KX  CONST_38  H9   C16  C17  C18  180.00   0.0  0
 8KX  Var_01    C11  C12  S    N    118.65  30.0  2
 8KX  Var_02    C15  N    S    C12  -47.42  30.0  1
 8KX  Var_03    F02  C    C18  C17  -45.45  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
 8KX  plan-1  N    0.020
 8KX  plan-1  C    0.020
 8KX  plan-1  C15  0.020
 8KX  plan-1  C16  0.020
 8KX  plan-1  C17  0.020
 8KX  plan-1  C18  0.020
 8KX  plan-1  C19  0.020
 8KX  plan-1  C20  0.020
 8KX  plan-1  H9   0.020
 8KX  plan-1  H10  0.020
 8KX  plan-1  H11  0.020
 8KX  plan-1  H12  0.020
 8KX  plan-2  C01  0.020
 8KX  plan-2  C02  0.020
 8KX  plan-2  C03  0.020
 8KX  plan-2  C04  0.020
 8KX  plan-2  C05  0.020
 8KX  plan-2  C06  0.020
 8KX  plan-2  C07  0.020
 8KX  plan-2  C08  0.020
 8KX  plan-2  C09  0.020
 8KX  plan-2  C10  0.020
 8KX  plan-2  C11  0.020
 8KX  plan-2  C12  0.020
 8KX  plan-2  C13  0.020
 8KX  plan-2  C14  0.020
 8KX  plan-2  O02  0.020
 8KX  plan-2  O03  0.020
 8KX  plan-2  O04  0.020
 8KX  plan-2  S    0.020
 8KX  plan-2  H2   0.020
 8KX  plan-2  H3   0.020
 8KX  plan-2  H4   0.020
 8KX  plan-2  H5   0.020
 8KX  plan-2  H6   0.020
 8KX  plan-2  O01  0.020
 8KX  plan-3  N    0.020
 8KX  plan-3  S    0.020
 8KX  plan-3  C15  0.020
 8KX  plan-3  H1   0.020

