# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:29:56 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
#
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
 9JF  9JF  N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide  ligand  42  29  .  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_9JF
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
 9JF  N    N  NC1   0  -0.857   2.1036   1.3878   0.1653
 9JF  C    C  CR6   0   0.430   4.0241  -1.0344   1.1101
 9JF  O    O  OH1   0  -0.605   4.3669   0.1131   1.6985
 9JF  C01  C  CR16  0  -0.232  -6.2618  -1.3515  -0.2933
 9JF  C02  C  CR16  0  -0.229  -5.5291  -2.5272  -0.3979
 9JF  C03  C  CR16  0  -0.271  -4.1446  -2.4900  -0.3538
 9JF  C04  C  CR66  0  -0.025  -3.4821  -1.2763  -0.2059
 9JF  C05  C  CR66  0  -0.006  -4.2211  -0.0926  -0.1003
 9JF  C06  C  CR16  0  -0.271  -5.6111  -0.1375  -0.1444
 9JF  C07  C  CR6   0   0.315  -1.9988  -1.2616  -0.1668
 9JF  C08  C  CR66  0  -0.051  -1.3308   0.0479  -0.0217
 9JF  C09  C  CR66  0  -0.191  -2.0844   1.2293   0.0933
 9JF  C10  C  CR6   0   0.396  -3.5422   1.2087   0.0615
 9JF  C11  C  CR16  0  -0.371   0.0463   0.0938   0.0113
 9JF  C12  C  CR6   0   0.347   0.7120   1.3141   0.1326
 9JF  C13  C  CR6   0   0.261  -0.0175   2.4922   0.2530
 9JF  C14  C  CR6   0   0.293  -1.4202   2.4499   0.2459
 9JF  O02  O  O     0  -0.375  -1.3604  -2.2910  -0.2555
 9JF  O03  O  OH1   0  -0.627  -2.0382   3.6212   0.3670
 9JF  O04  O  OH1   0  -0.613   0.6489   3.6453   0.3802
 9JF  S    S  S     0   1.376   3.0800   0.5719  -0.9060
 9JF  O05  O  OS    0  -0.630   2.3247   0.3173  -2.1197
 9JF  O06  O  OS    0  -0.639   4.3101   1.3363  -0.9690
 9JF  C15  C  CR6   0  -0.318   3.3815  -0.9825  -0.1321
 9JF  C16  C  CR16  0  -0.225   3.0006  -2.1485  -0.7889
 9JF  C17  C  CR16  0  -0.271   3.2494  -3.3802  -0.2116
 9JF  C18  C  CR16  0  -0.224   3.8819  -3.4368   1.0247
 9JF  C19  C  CR16  0  -0.375   4.2656  -2.2810   1.6824
 9JF  H08  H  HNC1  0   0.433   2.5232   2.2400   0.5164
 9JF  H    H  HOH1  0   0.490   4.7891  -0.0522   2.5505
 9JF  H01  H  HCR6  0   0.278  -7.3424  -1.3814  -0.3270
 9JF  H02  H  HCR6  0   0.278  -6.0383  -3.4742  -0.5157
 9JF  H03  H  HCR6  0   0.274  -3.5758  -3.4061  -0.4372
 9JF  H04  H  HCR6  0   0.275  -6.1858   0.7746  -0.0616
 9JF  H05  H  HCR6  0   0.289   0.6069  -0.8288  -0.0387
 9JF  H06  H  HOH1  0   0.492  -3.0081   3.4544   0.3269
 9JF  H07  H  HOH1  0   0.491   0.0423   4.3919   0.4704
 9JF  H09  H  HCR6  0   0.292   2.5056  -2.0924  -1.7485
 9JF  H10  H  HCR6  0   0.271   2.9540  -4.2863  -0.7209
 9JF  H11  H  HCR6  0   0.278   4.0799  -4.3946   1.4870
 9JF  H12  H  HCR6  0   0.289   4.7596  -2.3415   2.6451
 9JF  O01  O  O     0  -0.445  -4.1939   2.2456   0.1665

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
 9JF  C01  C06  aromatic  1.385  0.020  1.385
 9JF  C01  C02  aromatic  1.389  0.020  1.389
 9JF  C06  C05  aromatic  1.391  0.020  1.391
 9JF  C02  C03  aromatic  1.386  0.020  1.386
 9JF  O01  C10  double    1.229  0.020  1.229
 9JF  C05  C10  single    1.477  0.020  1.477
 9JF  C05  C04  aromatic  1.399  0.020  1.399
 9JF  C03  C04  aromatic  1.391  0.020  1.391
 9JF  C10  C09  single    1.458  0.020  1.458
 9JF  C04  C07  single    1.484  0.020  1.484
 9JF  O03  C14  single    1.330  0.020  1.330
 9JF  C09  C14  aromatic  1.398  0.020  1.398
 9JF  C09  C08  aromatic  1.406  0.020  1.406
 9JF  C07  O02  double    1.215  0.020  1.215
 9JF  C07  C08  single    1.477  0.020  1.477
 9JF  C14  C13  aromatic  1.403  0.020  1.403
 9JF  C08  C11  aromatic  1.378  0.020  1.378
 9JF  C18  C19  aromatic  1.384  0.020  1.384
 9JF  C18  C17  aromatic  1.390  0.020  1.390
 9JF  C19  C    aromatic  1.393  0.020  1.393
 9JF  C13  O04  single    1.338  0.020  1.338
 9JF  C13  C12  aromatic  1.391  0.020  1.391
 9JF  C17  C16  aromatic  1.383  0.020  1.383
 9JF  C11  C12  aromatic  1.395  0.020  1.395
 9JF  C    O    single    1.334  0.020  1.334
 9JF  C    C15  aromatic  1.400  0.020  1.400
 9JF  C12  N    single    1.394  0.020  1.394
 9JF  C16  C15  aromatic  1.391  0.020  1.391
 9JF  C15  S    single    1.762  0.020  1.762
 9JF  N    S    single    1.663  0.020  1.663
 9JF  S    O05  double    1.452  0.020  1.452
 9JF  S    O06  double    1.450  0.020  1.450
 9JF  N    H08  single    0.890  0.020  1.040
 9JF  O    H    single    0.850  0.020  0.980
 9JF  C01  H01  single    0.930  0.020  1.080
 9JF  C02  H02  single    0.930  0.020  1.080
 9JF  C03  H03  single    0.930  0.020  1.080
 9JF  C06  H04  single    0.930  0.020  1.080
 9JF  C11  H05  single    0.930  0.020  1.080
 9JF  O03  H06  single    0.850  0.020  0.980
 9JF  O04  H07  single    0.850  0.020  0.980
 9JF  C16  H09  single    0.930  0.020  1.080
 9JF  C17  H10  single    0.930  0.020  1.080
 9JF  C18  H11  single    0.930  0.020  1.080
 9JF  C19  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
 9JF  H08  N    S    113.13  3.000
 9JF  H08  N    C12  117.79  3.000
 9JF  S    N    C12  123.03  3.000
 9JF  C19  C    C15  118.52  3.000
 9JF  C15  C    O    118.52  3.000
 9JF  C19  C    O    122.96  3.000
 9JF  H    O    C    110.75  3.000
 9JF  H01  C01  C06  119.79  3.000
 9JF  H01  C01  C02  120.08  3.000
 9JF  C06  C01  C02  120.12  3.000
 9JF  H02  C02  C03  119.83  3.000
 9JF  H02  C02  C01  120.05  3.000
 9JF  C03  C02  C01  120.12  3.000
 9JF  H03  C03  C04  119.80  3.000
 9JF  H03  C03  C02  120.01  3.000
 9JF  C04  C03  C02  120.18  3.000
 9JF  C07  C04  C05  121.17  3.000
 9JF  C07  C04  C03  119.18  3.000
 9JF  C05  C04  C03  119.65  3.000
 9JF  C10  C05  C06  119.42  3.000
 9JF  C10  C05  C04  120.72  3.000
 9JF  C06  C05  C04  119.86  3.000
 9JF  H04  C06  C05  120.09  3.000
 9JF  H04  C06  C01  119.85  3.000
 9JF  C05  C06  C01  120.06  3.000
 9JF  O02  C07  C08  121.39  3.000
 9JF  C08  C07  C04  117.61  3.000
 9JF  O02  C07  C04  121.00  3.000
 9JF  C11  C08  C09  120.37  3.000
 9JF  C11  C08  C07  118.93  3.000
 9JF  C09  C08  C07  120.70  3.000
 9JF  C14  C09  C10  119.32  3.000
 9JF  C14  C09  C08  119.20  3.000
 9JF  C10  C09  C08  121.48  3.000
 9JF  O01  C10  C09  121.08  3.000
 9JF  C09  C10  C05  118.33  3.000
 9JF  O01  C10  C05  120.59  3.000
 9JF  H05  C11  C12  120.21  3.000
 9JF  H05  C11  C08  119.26  3.000
 9JF  C12  C11  C08  120.52  3.000
 9JF  C13  C12  C11  119.87  3.000
 9JF  C11  C12  N    121.64  3.000
 9JF  C13  C12  N    118.47  3.000
 9JF  O04  C13  C14  121.62  3.000
 9JF  O04  C13  C12  118.49  3.000
 9JF  C14  C13  C12  119.88  3.000
 9JF  O03  C14  C13  115.94  3.000
 9JF  C13  C14  C09  120.12  3.000
 9JF  O03  C14  C09  123.93  3.000
 9JF  H06  O03  C14  107.74  3.000
 9JF  H07  O04  C13  111.23  3.000
 9JF  C15  S    O06  109.82  3.000
 9JF  O06  S    O05  119.84  3.000
 9JF  C15  S    O05  107.54  3.000
 9JF  O06  S    N    105.51  3.000
 9JF  O05  S    N    108.60  3.000
 9JF  C15  S    N    104.49  3.000
 9JF  C16  C15  S    119.01  3.000
 9JF  S    C15  C    120.07  3.000
 9JF  C16  C15  C    120.91  3.000
 9JF  H09  C16  C17  119.94  3.000
 9JF  H09  C16  C15  120.05  3.000
 9JF  C17  C16  C15  120.01  3.000
 9JF  H10  C17  C18  120.63  3.000
 9JF  H10  C17  C16  120.06  3.000
 9JF  C18  C17  C16  119.31  3.000
 9JF  H11  C18  C19  119.05  3.000
 9JF  H11  C18  C17  119.97  3.000
 9JF  C19  C18  C17  120.99  3.000
 9JF  H12  C19  C18  120.12  3.000
 9JF  H12  C19  C    119.60  3.000
 9JF  C18  C19  C    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
 9JF  CONST_01  C17  C18  C19  C      0.00   0.0  0
 9JF  CONST_02  C17  C16  C15  C      0.00   0.0  0
 9JF  CONST_03  C04  C05  C06  C01    0.00   0.0  0
 9JF  CONST_04  C04  C03  C02  C01    0.00   0.0  0
 9JF  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 9JF  CONST_06  C05  C04  C03  C02    0.00   0.0  0
 9JF  CONST_07  C06  C01  C02  C03    0.00   0.0  0
 9JF  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 9JF  CONST_09  C13  C14  C09  C08    0.00   0.0  0
 9JF  CONST_10  C13  C12  C11  C08    0.00   0.0  0
 9JF  CONST_11  C12  C13  C14  C09    0.00   0.0  0
 9JF  CONST_12  C12  C11  C08  C09    0.00   0.0  0
 9JF  CONST_13  C14  C09  C08  C11    0.00   0.0  0
 9JF  CONST_14  C14  C13  C12  C11    0.00   0.0  0
 9JF  CONST_15  C18  C19  C    C15    0.00   0.0  0
 9JF  CONST_16  C18  C17  C16  C15    0.00   0.0  0
 9JF  CONST_17  C19  C18  C17  C16    0.00   0.0  0
 9JF  CONST_18  C19  C    C15  C16    0.00   0.0  0
 9JF  CONST_19  C14  C13  C12  N    180.00   0.0  0
 9JF  CONST_20  C08  C11  C12  N    180.00   0.0  0
 9JF  CONST_21  C18  C19  C    O    180.00   0.0  0
 9JF  CONST_22  C16  C15  C    O    180.00   0.0  0
 9JF  CONST_23  O03  C14  C09  C08  180.00   0.0  0
 9JF  CONST_24  O04  C13  C14  C09  180.00   0.0  0
 9JF  CONST_25  O03  C14  C09  C10    0.00   0.0  0
 9JF  CONST_26  O04  C13  C12  C11  180.00   0.0  0
 9JF  CONST_27  O03  C14  C13  C12  180.00   0.0  0
 9JF  CONST_28  C19  C    C15  S    180.00   0.0  0
 9JF  CONST_29  C17  C16  C15  S    180.00   0.0  0
 9JF  CONST_30  H11  C18  C19  C    180.00   0.0  0
 9JF  CONST_31  H09  C16  C15  C    180.00   0.0  0
 9JF  CONST_32  H03  C03  C02  C01  180.00   0.0  0
 9JF  CONST_33  H04  C06  C01  C02  180.00   0.0  0
 9JF  CONST_34  H01  C01  C02  C03  180.00   0.0  0
 9JF  CONST_35  H02  C02  C03  C04  180.00   0.0  0
 9JF  CONST_36  H05  C11  C08  C07    0.00   0.0  0
 9JF  CONST_37  H12  C19  C    C15  180.00   0.0  0
 9JF  CONST_38  H10  C17  C16  C15  180.00   0.0  0
 9JF  Var_01    C    C15  S    N    -60.77  30.0  2
 9JF  Var_02    C15  S    N    C12  -89.86  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
 9JF  plan-1  C    0.020
 9JF  plan-1  O    0.020
 9JF  plan-1  S    0.020
 9JF  plan-1  C15  0.020
 9JF  plan-1  C16  0.020
 9JF  plan-1  C17  0.020
 9JF  plan-1  C18  0.020
 9JF  plan-1  C19  0.020
 9JF  plan-1  H09  0.020
 9JF  plan-1  H10  0.020
 9JF  plan-1  H11  0.020
 9JF  plan-1  H12  0.020
 9JF  plan-2  N    0.020
 9JF  plan-2  C01  0.020
 9JF  plan-2  C02  0.020
 9JF  plan-2  C03  0.020
 9JF  plan-2  C04  0.020
 9JF  plan-2  C05  0.020
 9JF  plan-2  C06  0.020
 9JF  plan-2  C07  0.020
 9JF  plan-2  C08  0.020
 9JF  plan-2  C09  0.020
 9JF  plan-2  C10  0.020
 9JF  plan-2  C11  0.020
 9JF  plan-2  C12  0.020
 9JF  plan-2  C13  0.020
 9JF  plan-2  C14  0.020
 9JF  plan-2  O02  0.020
 9JF  plan-2  O03  0.020
 9JF  plan-2  O04  0.020
 9JF  plan-2  H01  0.020
 9JF  plan-2  H02  0.020
 9JF  plan-2  H03  0.020
 9JF  plan-2  H04  0.020
 9JF  plan-2  H05  0.020
 9JF  plan-2  O01  0.020
 9JF  plan-3  N    0.020
 9JF  plan-3  C12  0.020
 9JF  plan-3  S    0.020
 9JF  plan-3  H08  0.020

