# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:15:35 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 9H-fluorene-2,7-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2c(Cc3cc(ccc23)[S](O)(=O)=O)c1
#
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
 XV7  XV7  "9H-fluorene-2,7-disulfonate"
  ligand  29  21  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XV7
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
 XV7  C7   C  CR56   0   0.055  55.0799  -13.1063  41.2167
 XV7  C6   C  CH2    0  -0.522  55.0336  -13.0848  39.7144
 XV7  C1   C  CR16   0  -0.258  50.9042  -12.0925  39.4119
 XV7  C11  C  CR16   0  -0.334  53.6191  -12.7809  43.1197
 XV7  C10  C  CR16   0  -0.255  54.6957  -13.0302  43.9576
 XV7  C9   C  CR6    0  -0.222  55.9537  -13.3110  43.4284
 XV7  C8   C  CR16   0  -0.324  56.1535  -13.3521  42.0519
 XV7  O3   O  OS    -1  -0.744  57.0860  -12.9073  45.7447
 XV7  C12  C  CR56   0   0.121  53.8166  -12.8199  41.7457
 XV7  S1   S  S      0   1.410  57.3053  -13.7176  44.5348
 XV7  O2   O  OS    -1  -0.742  49.5945  -11.2042  36.9156
 XV7  O1   O  OS     0  -0.753  50.3588  -13.4530  36.2890
 XV7  C    C  CR6    0  -0.224  51.6045  -12.2437  38.2183
 XV7  O    O  OS     0  -0.745  51.7393  -11.4998  35.7268
 XV7  C2   C  CR16   0  -0.334  51.5446  -12.2649  40.6311
 XV7  C3   C  CR56   0   0.121  52.8932  -12.5922  40.6392
 XV7  C4   C  CR56   0   0.054  53.5954  -12.7455  39.4377
 XV7  C5   C  CR16   0  -0.321  52.9576  -12.5747  38.2245
 XV7  O4   O  OS     0  -0.754  57.1588  -15.1640  44.7707
 XV7  O5   O  OS     0  -0.743  58.5348  -13.3687  43.8022
 XV7  S    S  S      0   1.410  50.7483  -12.0801  36.6498
 XV7  H1   H  HCH2   0   0.280  55.3168  -14.0483  39.2812
 XV7  H2   H  HCH2   0   0.280  55.7183  -12.3428  39.2940
 XV7  H3   H  HCR6   0   0.262  49.8560  -11.8266  39.3937
 XV7  H4   H  HCR6   0   0.251  52.6456  -12.5580  43.5387
 XV7  H5   H  HCR6   0   0.262  54.5551  -12.9937  45.0298
 XV7  H6   H  HCR6   0   0.259  57.1342  -13.5625  41.6440
 XV7  H7   H  HCR6   0   0.251  50.9938  -12.1378  41.5551
 XV7  H8   H  HCR6   0   0.259  53.5042  -12.6830  37.2957

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
 XV7  O    S    deloc     1.473  0.020  1.473
 XV7  O1   S    deloc     1.472  0.020  1.472
 XV7  S    O2   deloc     1.473  0.020  1.473
 XV7  S    C    single    1.794  0.020  1.794
 XV7  C    C5   aromatic  1.393  0.020  1.393
 XV7  C    C1   aromatic  1.392  0.020  1.392
 XV7  C5   C4   aromatic  1.381  0.020  1.381
 XV7  C1   C2   aromatic  1.388  0.020  1.388
 XV7  C4   C6   single    1.503  0.020  1.503
 XV7  C4   C3   aromatic  1.400  0.020  1.400
 XV7  C6   C7   single    1.503  0.020  1.503
 XV7  C2   C3   aromatic  1.388  0.020  1.388
 XV7  C3   C12  aromatic  1.459  0.020  1.459
 XV7  C7   C12  aromatic  1.399  0.020  1.399
 XV7  C7   C8   aromatic  1.382  0.020  1.382
 XV7  C12  C11  aromatic  1.389  0.020  1.389
 XV7  C8   C9   aromatic  1.391  0.020  1.391
 XV7  C11  C10  aromatic  1.387  0.020  1.387
 XV7  C9   C10  aromatic  1.393  0.020  1.393
 XV7  C9   S1   single    1.793  0.020  1.793
 XV7  O5   S1   deloc     1.473  0.020  1.473
 XV7  S1   O4   deloc     1.473  0.020  1.473
 XV7  S1   O3   deloc     1.473  0.020  1.473
 XV7  C6   H1   single    0.970  0.020  1.090
 XV7  C6   H2   single    0.970  0.020  1.090
 XV7  C1   H3   single    0.930  0.020  1.080
 XV7  C11  H4   single    0.930  0.020  1.080
 XV7  C10  H5   single    0.930  0.020  1.080
 XV7  C8   H6   single    0.930  0.020  1.080
 XV7  C2   H7   single    0.930  0.020  1.080
 XV7  C5   H8   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
 XV7  C12  C7   C8   120.61  3.000
 XV7  C8   C7   C6   129.08  3.000
 XV7  C12  C7   C6   110.31  3.000
 XV7  H2   C6   H1   106.46  3.000
 XV7  H2   C6   C4   112.03  3.000
 XV7  H1   C6   C4   111.95  3.000
 XV7  H2   C6   C7   112.00  3.000
 XV7  H1   C6   C7   112.04  3.000
 XV7  C4   C6   C7   102.51  3.000
 XV7  H3   C1   C2   119.51  3.000
 XV7  H3   C1   C    119.98  3.000
 XV7  C2   C1   C    120.50  3.000
 XV7  H4   C11  C12  121.09  3.000
 XV7  H4   C11  C10  120.07  3.000
 XV7  C12  C11  C10  118.84  3.000
 XV7  H5   C10  C9   120.03  3.000
 XV7  H5   C10  C11  119.46  3.000
 XV7  C9   C10  C11  120.50  3.000
 XV7  S1   C9   C8   119.69  3.000
 XV7  S1   C9   C10  119.46  3.000
 XV7  C8   C9   C10  120.75  3.000
 XV7  H6   C8   C9   120.56  3.000
 XV7  H6   C8   C7   120.69  3.000
 XV7  C9   C8   C7   118.75  3.000
 XV7  C3   C12  C11  131.00  3.000
 XV7  C11  C12  C7   120.55  3.000
 XV7  C3   C12  C7   108.46  3.000
 XV7  O5   S1   O4   113.29  3.000
 XV7  O4   S1   O3   113.19  3.000
 XV7  O5   S1   O3   113.74  3.000
 XV7  O3   S1   C9   105.66  3.000
 XV7  O4   S1   C9   104.27  3.000
 XV7  O5   S1   C9   105.58  3.000
 XV7  S    C    C5   119.28  3.000
 XV7  C5   C    C1   120.70  3.000
 XV7  S    C    C1   119.97  3.000
 XV7  H7   C2   C3   121.12  3.000
 XV7  H7   C2   C1   120.01  3.000
 XV7  C3   C2   C1   118.87  3.000
 XV7  C4   C3   C2   120.55  3.000
 XV7  C2   C3   C12  131.01  3.000
 XV7  C4   C3   C12  108.44  3.000
 XV7  C5   C4   C3   120.57  3.000
 XV7  C3   C4   C6   110.28  3.000
 XV7  C5   C4   C6   129.14  3.000
 XV7  H8   C5   C4   120.52  3.000
 XV7  H8   C5   C    120.67  3.000
 XV7  C4   C5   C    118.80  3.000
 XV7  O    S    C    105.23  3.000
 XV7  C    S    O1   104.80  3.000
 XV7  O    S    O1   113.06  3.000
 XV7  C    S    O2   105.68  3.000
 XV7  O1   S    O2   113.06  3.000
 XV7  O    S    O2   113.94  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
 XV7  CONST_01  C5   C4   C6   C7    180.00   0.0  0
 XV7  CONST_02  C3   C4   C6   C7      0.00   0.0  0
 XV7  CONST_03  C4   C3   C12  C7      0.00   0.0  0
 XV7  CONST_04  C2   C3   C12  C7    180.00   0.0  0
 XV7  CONST_05  C10  C11  C12  C7      0.00   0.0  0
 XV7  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 XV7  CONST_07  C4   C5   C    C1      0.00   0.0  0
 XV7  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 XV7  CONST_09  C12  C3   C2   C1    180.00   0.0  0
 XV7  CONST_10  C4   C3   C12  C11   180.00   0.0  0
 XV7  CONST_11  C2   C3   C12  C11     0.00   0.0  0
 XV7  CONST_12  C8   C7   C12  C11     0.00   0.0  0
 XV7  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 XV7  CONST_14  C3   C12  C11  C10   180.00   0.0  0
 XV7  CONST_15  C12  C7   C8   C9      0.00   0.0  0
 XV7  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 XV7  CONST_17  C4   C6   C7   C8    180.00   0.0  0
 XV7  CONST_18  C3   C12  C7   C8    180.00   0.0  0
 XV7  CONST_19  C5   C4   C3   C12   180.00   0.0  0
 XV7  CONST_20  C4   C6   C7   C12     0.00   0.0  0
 XV7  CONST_21  C3   C4   C5   C       0.00   0.0  0
 XV7  CONST_22  C3   C2   C1   C       0.00   0.0  0
 XV7  CONST_23  C5   C    C1   C2      0.00   0.0  0
 XV7  CONST_24  C5   C4   C3   C2      0.00   0.0  0
 XV7  CONST_25  S1   C9   C8   C7    180.00   0.0  0
 XV7  CONST_26  S1   C9   C10  C11   180.00   0.0  0
 XV7  CONST_27  S    C    C1   C2    180.00   0.0  0
 XV7  CONST_28  S    C    C5   C4    180.00   0.0  0
 XV7  CONST_29  H4   C11  C12  C7    180.00   0.0  0
 XV7  CONST_30  H8   C5   C4   C6      0.00   0.0  0
 XV7  CONST_31  H6   C8   C7   C6      0.00   0.0  0
 XV7  CONST_32  H8   C5   C    C1    180.00   0.0  0
 XV7  CONST_33  H6   C8   C9   C10   180.00   0.0  0
 XV7  CONST_34  H4   C11  C10  C9    180.00   0.0  0
 XV7  CONST_35  H5   C10  C9   C8    180.00   0.0  0
 XV7  CONST_36  H7   C2   C3   C12     0.00   0.0  0
 XV7  CONST_37  H6   C8   C7   C12   180.00   0.0  0
 XV7  CONST_38  H5   C10  C11  C12   180.00   0.0  0
 XV7  CONST_39  H7   C2   C1   C     180.00   0.0  0
 XV7  CONST_40  H8   C5   C4   C3    180.00   0.0  0
 XV7  CONST_41  H3   C1   C2   C3    180.00   0.0  0
 XV7  CONST_42  H4   C11  C12  C3      0.00   0.0  0
 XV7  CONST_43  H7   C2   C3   C4    180.00   0.0  0
 XV7  CONST_44  H3   C1   C    C5    180.00   0.0  0
 XV7  Var_01    H1   C6   C7   C8     60.44  30.0  1
 XV7  Var_02    H2   C6   C7   C8    -59.11  30.0  1
 XV7  Var_03    H1   C6   C7   C12  -119.93  30.0  1
 XV7  Var_04    H2   C6   C7   C12   120.53  30.0  1
 XV7  Var_05    H1   C6   C4   C3    120.13  30.0  1
 XV7  Var_06    H2   C6   C4   C3   -120.37  30.0  1
 XV7  Var_07    H1   C6   C4   C5    -60.40  30.0  1
 XV7  Var_08    H2   C6   C4   C5     59.11  30.0  1
 XV7  Var_09    O    S    C    C1    147.07  30.0  3
 XV7  Var_10    O1   S    C    C1    -93.47  30.0  3
 XV7  Var_11    O2   S    C    C1     26.19  30.0  3
 XV7  Var_12    O5   S1   C9   C10  -155.40  30.0  2
 XV7  Var_13    O4   S1   C9   C10    84.97  30.0  2
 XV7  Var_14    O3   S1   C9   C10   -34.59  30.0  2
 XV7  Var_15    O5   S1   C9   C8     28.15  30.0  2
 XV7  Var_16    O4   S1   C9   C8    -91.48  30.0  2
 XV7  Var_17    O3   S1   C9   C8    148.96  30.0  2
 XV7  Var_18    C5   C    S    O2   -156.36  30.0  2
 XV7  Var_19    C5   C    S    O1     83.98  30.0  2
 XV7  Var_20    C5   C    S    O     -35.48  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
 XV7  plan-1  C7   0.020
 XV7  plan-1  C6   0.020
 XV7  plan-1  C1   0.020
 XV7  plan-1  C11  0.020
 XV7  plan-1  C10  0.020
 XV7  plan-1  C9   0.020
 XV7  plan-1  C8   0.020
 XV7  plan-1  C12  0.020
 XV7  plan-1  S1   0.020
 XV7  plan-1  C    0.020
 XV7  plan-1  C2   0.020
 XV7  plan-1  C3   0.020
 XV7  plan-1  C4   0.020
 XV7  plan-1  C5   0.020
 XV7  plan-1  S    0.020
 XV7  plan-1  H3   0.020
 XV7  plan-1  H4   0.020
 XV7  plan-1  H5   0.020
 XV7  plan-1  H6   0.020
 XV7  plan-1  H7   0.020
 XV7  plan-1  H8   0.020

