# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:55:54 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)[S](O)(=O)=O
#
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
 11H  11H  '9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonic acid'  ligand  32  24  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_11H
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
 11H  O01  O  OS    0  -0.626   6.2074   0.8915  -0.6738
 11H  S02  S  S     0   1.484   5.4319  -0.1750  -0.0776
 11H  O03  O  OS    0  -0.626   5.5674  -1.5188  -0.5977
 11H  O04  O  OS    0  -0.710   5.6536  -0.1845   1.5026
 11H  C05  C  CR6   0  -0.218   3.7222   0.2827  -0.0551
 11H  C06  C  CR16  0  -0.201   3.3821   1.6290  -0.0617
 11H  C07  C  CR16  0  -0.256   2.0453   1.9809  -0.0518
 11H  C08  C  CR66  0  -0.006   1.0628   0.9973  -0.0379
 11H  C09  C  CR6   0   0.341  -0.3661   1.4071  -0.0351
 11H  O10  O  O     0  -0.349  -0.6806   2.5752  -0.0384
 11H  C11  C  CR66  0  -0.007  -1.3905   0.3346  -0.0321
 11H  C12  C  CR66  0  -0.006  -1.0314  -1.0141  -0.0242
 11H  C13  C  CR16  0  -0.257  -2.0139  -1.9983  -0.0260
 11H  C14  C  CR16  0  -0.199  -3.3507  -1.6468  -0.0396
 11H  C15  C  CR6   0  -0.218  -3.6913  -0.3002  -0.0473
 11H  C16  C  CR16  0  -0.241  -2.7332   0.6949  -0.0431
 11H  S17  S  S     0   1.484  -5.4014   0.1541  -0.0818
 11H  O18  O  OS    0  -0.627  -6.1612  -0.8929  -0.7304
 11H  O19  O  OS    0  -0.710  -5.6525   0.1018   1.4933
 11H  O20  O  OS    0  -0.626  -5.5329   1.5158  -0.5542
 11H  C21  C  CR6   0   0.341   0.3973  -1.4239  -0.0222
 11H  O22  O  O     0  -0.348   0.7116  -2.5918  -0.0145
 11H  C23  C  CR66  0  -0.008   1.4217  -0.3517  -0.0323
 11H  C24  C  CR16  0  -0.239   2.7640  -0.7125  -0.0410
 11H  H1   H  HCR6  0   0.308   4.1406   2.3990  -0.0799
 11H  H2   H  HCR6  0   0.293   1.7701   3.0261  -0.0582
 11H  H3   H  HCR6  0   0.293  -1.7378  -3.0431  -0.0217
 11H  H4   H  HCR6  0   0.308  -4.1090  -2.4171  -0.0497
 11H  H5   H  HCR6  0   0.302  -3.0110   1.7403  -0.0557
 11H  H6   H  HCR6  0   0.302   3.0415  -1.7581  -0.0424
 11H  H7   H  H     0   0.511   6.5607  -0.4477   1.7420
 11H  H8   H  H     0   0.511  -6.5654   0.3512   1.7255

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
 11H  O20  S17  double    1.447  0.020  1.447
 11H  O18  S17  double    1.447  0.020  1.447
 11H  C14  C13  aromatic  1.382  0.020  1.382
 11H  C14  C15  aromatic  1.389  0.020  1.389
 11H  S17  C15  single    1.770  0.020  1.770
 11H  S17  O19  single    1.596  0.020  1.596
 11H  C13  C12  aromatic  1.391  0.020  1.391
 11H  C15  C16  aromatic  1.381  0.020  1.381
 11H  O22  C21  double    1.209  0.020  1.209
 11H  C12  C21  single    1.486  0.020  1.486
 11H  C12  C11  aromatic  1.396  0.020  1.396
 11H  C16  C11  aromatic  1.390  0.020  1.390
 11H  C21  C23  single    1.483  0.020  1.483
 11H  C11  C09  single    1.483  0.020  1.483
 11H  C23  C24  aromatic  1.390  0.020  1.390
 11H  C23  C08  aromatic  1.396  0.020  1.396
 11H  C09  C08  single    1.486  0.020  1.486
 11H  C09  O10  double    1.210  0.020  1.210
 11H  C24  C05  aromatic  1.382  0.020  1.382
 11H  C08  C07  aromatic  1.390  0.020  1.390
 11H  O03  S02  double    1.447  0.020  1.447
 11H  C05  S02  single    1.770  0.020  1.770
 11H  C05  C06  aromatic  1.389  0.020  1.389
 11H  C07  C06  aromatic  1.382  0.020  1.382
 11H  S02  O01  double    1.447  0.020  1.447
 11H  S02  O04  single    1.596  0.020  1.596
 11H  C06  H1   single    0.930  0.020  1.080
 11H  C07  H2   single    0.930  0.020  1.080
 11H  C13  H3   single    0.930  0.020  1.080
 11H  C14  H4   single    0.930  0.020  1.080
 11H  C16  H5   single    0.930  0.020  1.080
 11H  C24  H6   single    0.930  0.020  1.080
 11H  O04  H7   single    0.850  0.020  0.980
 11H  O19  H8   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
 11H  C05  S02  O04   97.07  3.000
 11H  O04  S02  O03  109.71  3.000
 11H  C05  S02  O03  109.57  3.000
 11H  O04  S02  O01  109.76  3.000
 11H  C05  S02  O01  109.41  3.000
 11H  O03  S02  O01  119.08  3.000
 11H  H7   O04  S02  111.98  3.000
 11H  C24  C05  C06  121.91  3.000
 11H  C06  C05  S02  119.16  3.000
 11H  C24  C05  S02  118.93  3.000
 11H  H1   C06  C07  119.82  3.000
 11H  H1   C06  C05  121.25  3.000
 11H  C07  C06  C05  118.92  3.000
 11H  H2   C07  C08  120.29  3.000
 11H  H2   C07  C06  119.49  3.000
 11H  C08  C07  C06  120.22  3.000
 11H  C23  C08  C09  120.90  3.000
 11H  C09  C08  C07  118.97  3.000
 11H  C23  C08  C07  120.13  3.000
 11H  C11  C09  O10  121.24  3.000
 11H  O10  C09  C08  121.07  3.000
 11H  C11  C09  C08  117.69  3.000
 11H  C16  C11  C12  119.93  3.000
 11H  C16  C11  C09  118.67  3.000
 11H  C12  C11  C09  121.41  3.000
 11H  C21  C12  C13  118.95  3.000
 11H  C21  C12  C11  120.91  3.000
 11H  C13  C12  C11  120.14  3.000
 11H  H3   C13  C14  119.53  3.000
 11H  H3   C13  C12  120.25  3.000
 11H  C14  C13  C12  120.22  3.000
 11H  H4   C14  C15  121.25  3.000
 11H  H4   C14  C13  119.82  3.000
 11H  C15  C14  C13  118.92  3.000
 11H  S17  C15  C16  119.03  3.000
 11H  C16  C15  C14  121.89  3.000
 11H  S17  C15  C14  119.07  3.000
 11H  H5   C16  C15  121.21  3.000
 11H  H5   C16  C11  119.90  3.000
 11H  C15  C16  C11  118.89  3.000
 11H  O20  S17  O19  109.80  3.000
 11H  O19  S17  O18  109.64  3.000
 11H  O20  S17  O18  119.13  3.000
 11H  O19  S17  C15   97.15  3.000
 11H  O18  S17  C15  109.29  3.000
 11H  O20  S17  C15  109.61  3.000
 11H  H8   O19  S17  111.98  3.000
 11H  C23  C21  O22  121.24  3.000
 11H  C23  C21  C12  117.69  3.000
 11H  O22  C21  C12  121.07  3.000
 11H  C24  C23  C21  118.65  3.000
 11H  C24  C23  C08  119.94  3.000
 11H  C21  C23  C08  121.41  3.000
 11H  H6   C24  C23  119.90  3.000
 11H  H6   C24  C05  121.22  3.000
 11H  C23  C24  C05  118.87  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
 11H  CONST_01  C08  C23  C24  C05     0.00   0.0  0
 11H  CONST_02  C08  C07  C06  C05     0.00   0.0  0
 11H  CONST_03  C23  C24  C05  C06     0.00   0.0  0
 11H  CONST_04  C23  C08  C07  C06     0.00   0.0  0
 11H  CONST_05  C24  C23  C08  C07     0.00   0.0  0
 11H  CONST_06  C24  C05  C06  C07     0.00   0.0  0
 11H  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 11H  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 11H  CONST_09  C15  C14  C13  C12     0.00   0.0  0
 11H  CONST_10  C15  C16  C11  C12     0.00   0.0  0
 11H  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 11H  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 11H  CONST_13  C23  C24  C05  S02   180.00   0.0  0
 11H  CONST_14  C07  C06  C05  S02   180.00   0.0  0
 11H  CONST_15  S17  C15  C16  C11   180.00   0.0  0
 11H  CONST_16  S17  C15  C14  C13   180.00   0.0  0
 11H  CONST_17  H2   C07  C06  C05   180.00   0.0  0
 11H  CONST_18  H6   C24  C05  C06   180.00   0.0  0
 11H  CONST_19  H1   C06  C07  C08   180.00   0.0  0
 11H  CONST_20  H5   C16  C11  C09     0.00   0.0  0
 11H  CONST_21  H3   C13  C12  C11   180.00   0.0  0
 11H  CONST_22  H4   C14  C13  C12   180.00   0.0  0
 11H  Var_01    C24  C05  S02  O01   154.65  30.0  3
 11H  Var_02    O20  S17  C15  C14  -159.89  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
 11H  plan-1  S02  0.020
 11H  plan-1  C05  0.020
 11H  plan-1  C06  0.020
 11H  plan-1  C07  0.020
 11H  plan-1  C08  0.020
 11H  plan-1  C09  0.020
 11H  plan-1  O10  0.020
 11H  plan-1  C11  0.020
 11H  plan-1  C12  0.020
 11H  plan-1  C13  0.020
 11H  plan-1  C14  0.020
 11H  plan-1  C15  0.020
 11H  plan-1  C16  0.020
 11H  plan-1  S17  0.020
 11H  plan-1  C21  0.020
 11H  plan-1  O22  0.020
 11H  plan-1  C23  0.020
 11H  plan-1  C24  0.020
 11H  plan-1  H1   0.020
 11H  plan-1  H2   0.020
 11H  plan-1  H3   0.020
 11H  plan-1  H4   0.020
 11H  plan-1  H5   0.020
 11H  plan-1  H6   0.020

