# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 10:03:21 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  30  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.737   6.1907   0.9740  -0.4368
 11H  S02  S  S      0   1.423   5.4513  -0.1463   0.1639
 11H  O03  O  OS     0  -0.738   5.5802  -1.4086  -0.5792
 11H  O04  O  OS    -1  -0.747   5.6679  -0.2903   1.6116
 11H  C05  C  CR6    0  -0.196   3.7178   0.3095   0.0331
 11H  C06  C  CR16   0  -0.237   3.3524   1.6498   0.0017
 11H  C07  C  CR16   0  -0.257   2.0140   2.0000  -0.0311
 11H  C08  C  CR66   0  -0.029   1.0306   1.0171  -0.0294
 11H  C09  C  CR6    0   0.328  -0.3952   1.4201  -0.0581
 11H  O10  O  O      0  -0.367  -0.7153   2.5893  -0.0976
 11H  C11  C  CR66   0  -0.009  -1.4160   0.3453  -0.0326
 11H  C12  C  CR66   0  -0.028  -1.0465  -1.0015  -0.0076
 11H  C13  C  CR16   0  -0.260  -2.0329  -1.9835   0.0134
 11H  C14  C  CR16   0  -0.231  -3.3698  -1.6305   0.0138
 11H  C15  C  CR6    0  -0.196  -3.7337  -0.2879  -0.0097
 11H  C16  C  CR16   0  -0.278  -2.7622   0.6964  -0.0352
 11H  S17  S  S      0   1.423  -5.4728   0.1584   0.0619
 11H  O18  O  OS     0  -0.740  -6.1529  -0.8151  -0.8054
 11H  O19  O  OS    -1  -0.747  -5.8164   0.0180   1.4850
 11H  O20  O  OS     0  -0.735  -5.5405   1.5427  -0.4299
 11H  C21  C  CR6    0   0.329   0.3801  -1.4057  -0.0060
 11H  O22  O  O      0  -0.367   0.7001  -2.5755  -0.0005
 11H  C23  C  CR66   0  -0.012   1.4015  -0.3305  -0.0020
 11H  C24  C  CR16   0  -0.271   2.7470  -0.6785   0.0279
 11H  H1   H  HCR6   0   0.284   4.1076   2.4235  -0.0053
 11H  H2   H  HCR6   0   0.276   1.7349   3.0444  -0.0582
 11H  H3   H  HCR6   0   0.277  -1.7555  -3.0285   0.0284
 11H  H4   H  HCR6   0   0.284  -4.1254  -2.4046   0.0229
 11H  H5   H  HCR6   0   0.279  -3.0435   1.7404  -0.0627
 11H  H6   H  HCR6   0   0.279   3.0294  -1.7230   0.0406

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  deloc     1.471  0.020  1.471
 11H  O18  S17  deloc     1.471  0.020  1.471
 11H  C14  C13  aromatic  1.383  0.020  1.383
 11H  C14  C15  aromatic  1.391  0.020  1.391
 11H  S17  C15  single    1.797  0.020  1.797
 11H  S17  O19  deloc     1.471  0.020  1.471
 11H  C13  C12  aromatic  1.392  0.020  1.392
 11H  C15  C16  aromatic  1.383  0.020  1.383
 11H  O22  C21  double    1.213  0.020  1.213
 11H  C12  C21  single    1.483  0.020  1.483
 11H  C12  C11  aromatic  1.397  0.020  1.397
 11H  C16  C11  aromatic  1.391  0.020  1.391
 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  1.398  0.020  1.398
 11H  C09  C08  single    1.482  0.020  1.482
 11H  C09  O10  double    1.213  0.020  1.213
 11H  C24  C05  aromatic  1.385  0.020  1.385
 11H  C08  C07  aromatic  1.390  0.020  1.390
 11H  O03  S02  deloc     1.471  0.020  1.471
 11H  C05  S02  single    1.797  0.020  1.797
 11H  C05  C06  aromatic  1.390  0.020  1.390
 11H  C07  C06  aromatic  1.384  0.020  1.384
 11H  S02  O01  deloc     1.471  0.020  1.471
 11H  S02  O04  deloc     1.471  0.020  1.471
 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

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  103.80  3.000
 11H  O04  S02  O03  113.61  3.000
 11H  C05  S02  O03  105.40  3.000
 11H  O04  S02  O01  113.74  3.000
 11H  C05  S02  O01  105.19  3.000
 11H  O03  S02  O01  113.79  3.000
 11H  C24  C05  C06  120.24  3.000
 11H  C06  C05  S02  120.00  3.000
 11H  C24  C05  S02  119.69  3.000
 11H  H1   C06  C07  119.63  3.000
 11H  H1   C06  C05  120.44  3.000
 11H  C07  C06  C05  119.93  3.000
 11H  H2   C07  C08  120.02  3.000
 11H  H2   C07  C06  119.64  3.000
 11H  C08  C07  C06  120.34  3.000
 11H  C23  C08  C09  121.18  3.000
 11H  C09  C08  C07  119.22  3.000
 11H  C23  C08  C07  119.59  3.000
 11H  C11  C09  O10  121.18  3.000
 11H  O10  C09  C08  121.11  3.000
 11H  C11  C09  C08  117.71  3.000
 11H  C16  C11  C12  119.96  3.000
 11H  C16  C11  C09  118.90  3.000
 11H  C12  C11  C09  121.15  3.000
 11H  C21  C12  C13  119.31  3.000
 11H  C21  C12  C11  121.16  3.000
 11H  C13  C12  C11  119.54  3.000
 11H  H3   C13  C14  119.65  3.000
 11H  H3   C13  C12  120.01  3.000
 11H  C14  C13  C12  120.34  3.000
 11H  H4   C14  C15  120.53  3.000
 11H  H4   C14  C13  119.52  3.000
 11H  C15  C14  C13  119.95  3.000
 11H  S17  C15  C16  120.25  3.000
 11H  C16  C15  C14  120.22  3.000
 11H  S17  C15  C14  119.48  3.000
 11H  H5   C16  C15  120.31  3.000
 11H  H5   C16  C11  119.69  3.000
 11H  C15  C16  C11  119.99  3.000
 11H  O20  S17  O19  113.75  3.000
 11H  O19  S17  O18  113.54  3.000
 11H  O20  S17  O18  113.86  3.000
 11H  O19  S17  C15  103.95  3.000
 11H  O18  S17  C15  105.05  3.000
 11H  O20  S17  C15  105.37  3.000
 11H  C23  C21  O22  121.17  3.000
 11H  C23  C21  C12  117.71  3.000
 11H  O22  C21  C12  121.12  3.000
 11H  C24  C23  C21  119.03  3.000
 11H  C24  C23  C08  119.90  3.000
 11H  C21  C23  C08  121.07  3.000
 11H  H6   C24  C23  119.64  3.000
 11H  H6   C24  C05  120.37  3.000
 11H  C23  C24  C05  119.99  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   155.76  30.0  3
 11H  Var_02    O20  S17  C15  C14  -161.42  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
 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

