# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:26:27 2021
#   Inital geometry file: a 115 line input string
#   Ligand name: 1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(oc2c3ccc4c(CCCC4(C)C)c3C(=O)C(=O)c12)[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
 J0V  J0V  '1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid'  ligand  44  26  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J0V
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
 J0V  C13  C  CR16  0  -0.287   7.8912  55.5302  27.1355
 J0V  C15  C  CR6   0   0.156   7.3670  57.1261  28.8910
 J0V  C17  C  CH2   0  -0.494   9.1337  57.9640  30.4890
 J0V  C20  C  CT    0  -0.180   6.2871  58.0044  29.5197
 J0V  C21  C  CH3   0  -0.622   5.0329  57.1712  29.8147
 J0V  C22  C  CH3   0  -0.611   5.9236  59.1258  28.5348
 J0V  C02  C  CR5   0   0.125  12.0527  53.5344  26.3365
 J0V  C03  C  CR5   0  -0.032  11.0087  53.2237  25.5232
 J0V  C05  C  CR56  0   0.435  10.1596  54.5929  26.9592
 J0V  C06  C  CR56  0  -0.157  11.4766  54.4425  27.2810
 J0V  C07  C  CR6   0   0.237  12.0108  55.1604  28.4076
 J0V  C09  C  CR6   0   0.209  10.9732  55.9577  29.2500
 J0V  C11  C  CR66  0  -0.061   9.5968  56.1790  28.7332
 J0V  C12  C  CR66  0   0.011   9.1880  55.4347  27.6090
 J0V  C14  C  CR16  0  -0.267   7.0018  56.3587  27.7879
 J0V  C16  C  CR6   0   0.067   8.6949  57.0659  29.3586
 J0V  C18  C  CH2   0  -0.441   8.1853  59.1237  30.7360
 J0V  C19  C  CH2   0  -0.406   6.7662  58.6109  30.8405
 J0V  O04  O  O     0  -0.411   9.8620  53.8608  25.8965
 J0V  O08  O  O     0  -0.311  13.1666  55.1679  28.7543
 J0V  O10  O  O     0  -0.305  11.3641  56.3310  30.3279
 J0V  O24  O  OS    0  -0.596  12.1581  51.7695  23.7289
 J0V  O25  O  OS    0  -0.582   9.9316  52.8160  23.2032
 J0V  O26  O  OS    0  -0.682  10.0118  50.9466  24.6881
 J0V  S23  S  S     0   1.443  10.8369  52.1885  24.1321
 J0V  H1   H  HCR6  0   0.256   7.5671  54.9658  26.2718
 J0V  H2   H  HCH2  0   0.252   9.2166  57.3719  31.4048
 J0V  H3   H  HCH2  0   0.257  10.1327  58.3502  30.2914
 J0V  H4   H  HCH3  0   0.229   5.2684  56.3207  30.4561
 J0V  H5   H  HCH3  0   0.226   4.3020  57.7903  30.3384
 J0V  H6   H  HCH3  0   0.221   4.5477  56.7923  28.9149
 J0V  H7   H  HCH3  0   0.220   5.1115  59.7313  28.9419
 J0V  H8   H  HCH3  0   0.228   6.7682  59.7879  28.3382
 J0V  H9   H  HCH3  0   0.224   5.5903  58.7278  27.5752
 J0V  H10  H  HCH3  0   0.261  14.1211  53.9270  26.0804
 J0V  H11  H  HCH3  0   0.256  13.7570  52.7259  27.3056
 J0V  H12  H  HCH3  0   0.260  13.6448  52.2990  25.5963
 J0V  H13  H  HCR6  0   0.238   5.9886  56.4111  27.4128
 J0V  H14  H  HCH2  0   0.235   8.4817  59.6293  31.6566
 J0V  H15  H  HCH2  0   0.220   8.2743  59.8638  29.9357
 J0V  H16  H  HCH2  0   0.225   6.0760  59.4049  31.1367
 J0V  H17  H  HCH2  0   0.223   6.7215  57.8517  31.6299
 J0V  H18  H  H     0   0.467  10.5527  50.3420  25.2240
 J0V  C01  C  CH3   0  -0.734  13.4687  53.0870  26.3197

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
 J0V  O25  S23  double    1.441  0.020  1.441
 J0V  O24  S23  double    1.443  0.020  1.443
 J0V  S23  O26  single    1.591  0.020  1.591
 J0V  S23  C03  single    1.742  0.020  1.742
 J0V  C03  O04  aromatic  1.364  0.020  1.364
 J0V  C03  C02  aromatic  1.359  0.020  1.359
 J0V  O04  C05  aromatic  1.324  0.020  1.324
 J0V  C01  C02  single    1.485  0.020  1.485
 J0V  C02  C06  aromatic  1.431  0.020  1.431
 J0V  C05  C06  aromatic  1.364  0.020  1.364
 J0V  C05  C12  aromatic  1.440  0.020  1.440
 J0V  C06  C07  single    1.439  0.020  1.439
 J0V  C13  C12  aromatic  1.384  0.020  1.384
 J0V  C13  C14  aromatic  1.380  0.020  1.380
 J0V  C12  C11  aromatic  1.409  0.020  1.409
 J0V  C14  C15  aromatic  1.393  0.020  1.393
 J0V  C07  O08  double    1.207  0.020  1.207
 J0V  C07  C09  single    1.556  0.020  1.556
 J0V  C11  C09  single    1.487  0.020  1.487
 J0V  C11  C16  aromatic  1.411  0.020  1.411
 J0V  C22  C20  single    1.536  0.020  1.536
 J0V  C15  C16  aromatic  1.409  0.020  1.409
 J0V  C15  C20  single    1.527  0.020  1.527
 J0V  C09  O10  double    1.206  0.020  1.206
 J0V  C16  C17  single    1.509  0.020  1.509
 J0V  C20  C21  single    1.534  0.020  1.534
 J0V  C20  C19  single    1.530  0.020  1.530
 J0V  C17  C18  single    1.518  0.020  1.518
 J0V  C19  C18  single    1.512  0.020  1.512
 J0V  C13  H1   single    0.930  0.020  1.080
 J0V  C17  H2   single    0.970  0.020  1.090
 J0V  C17  H3   single    0.970  0.020  1.090
 J0V  C21  H4   single    0.970  0.020  1.090
 J0V  C21  H5   single    0.970  0.020  1.090
 J0V  C21  H6   single    0.970  0.020  1.090
 J0V  C22  H7   single    0.970  0.020  1.090
 J0V  C22  H8   single    0.970  0.020  1.090
 J0V  C22  H9   single    0.970  0.020  1.090
 J0V  C01  H10  single    0.970  0.020  1.090
 J0V  C01  H11  single    0.970  0.020  1.090
 J0V  C01  H12  single    0.970  0.020  1.090
 J0V  C14  H13  single    0.930  0.020  1.080
 J0V  C18  H14  single    0.970  0.020  1.090
 J0V  C18  H15  single    0.970  0.020  1.090
 J0V  C19  H16  single    0.970  0.020  1.090
 J0V  C19  H17  single    0.970  0.020  1.090
 J0V  O26  H18  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
 J0V  H1   C13  C14  119.86  3.000
 J0V  H1   C13  C12  121.21  3.000
 J0V  C14  C13  C12  118.93  3.000
 J0V  C16  C15  C14  119.11  3.000
 J0V  C16  C15  C20  123.66  3.000
 J0V  C14  C15  C20  117.23  3.000
 J0V  H3   C17  H2   105.93  3.000
 J0V  H3   C17  C18  109.37  3.000
 J0V  H2   C17  C18  108.94  3.000
 J0V  H3   C17  C16  110.00  3.000
 J0V  H2   C17  C16  109.09  3.000
 J0V  C18  C17  C16  113.25  3.000
 J0V  C19  C20  C22  109.76  3.000
 J0V  C19  C20  C21  107.77  3.000
 J0V  C22  C20  C21  109.04  3.000
 J0V  C19  C20  C15  111.21  3.000
 J0V  C21  C20  C15  110.17  3.000
 J0V  C22  C20  C15  108.86  3.000
 J0V  H6   C21  H5   107.17  3.000
 J0V  H6   C21  H4   108.08  3.000
 J0V  H5   C21  H4   107.74  3.000
 J0V  H6   C21  C20  113.19  3.000
 J0V  H5   C21  C20  109.36  3.000
 J0V  H4   C21  C20  111.09  3.000
 J0V  H9   C22  H8   107.42  3.000
 J0V  H9   C22  H7   107.64  3.000
 J0V  H8   C22  H7   107.84  3.000
 J0V  H9   C22  C20  111.71  3.000
 J0V  H8   C22  C20  112.05  3.000
 J0V  H7   C22  C20  109.99  3.000
 J0V  C06  C02  C03  103.34  3.000
 J0V  C06  C02  C01  125.62  3.000
 J0V  C03  C02  C01  131.04  3.000
 J0V  S23  C03  O04  114.40  3.000
 J0V  O04  C03  C02  112.03  3.000
 J0V  S23  C03  C02  133.56  3.000
 J0V  O04  C05  C12  122.24  3.000
 J0V  C12  C05  C06  127.54  3.000
 J0V  O04  C05  C06  110.20  3.000
 J0V  C07  C06  C05  119.22  3.000
 J0V  C07  C06  C02  133.15  3.000
 J0V  C05  C06  C02  107.63  3.000
 J0V  O08  C07  C09  118.68  3.000
 J0V  C09  C07  C06  115.59  3.000
 J0V  O08  C07  C06  125.71  3.000
 J0V  O10  C09  C11  124.39  3.000
 J0V  O10  C09  C07  115.24  3.000
 J0V  C11  C09  C07  120.35  3.000
 J0V  C16  C11  C12  120.02  3.000
 J0V  C16  C11  C09  122.08  3.000
 J0V  C12  C11  C09  117.86  3.000
 J0V  C11  C12  C05  118.23  3.000
 J0V  C11  C12  C13  120.56  3.000
 J0V  C05  C12  C13  121.20  3.000
 J0V  H13  C14  C15  119.58  3.000
 J0V  H13  C14  C13  117.97  3.000
 J0V  C15  C14  C13  122.45  3.000
 J0V  C11  C16  C17  121.35  3.000
 J0V  C17  C16  C15  119.82  3.000
 J0V  C11  C16  C15  118.82  3.000
 J0V  H15  C18  H14  106.36  3.000
 J0V  H15  C18  C19  110.87  3.000
 J0V  H14  C18  C19  110.71  3.000
 J0V  H15  C18  C17  110.30  3.000
 J0V  H14  C18  C17  108.75  3.000
 J0V  C19  C18  C17  109.78  3.000
 J0V  H17  C19  H16  106.39  3.000
 J0V  H17  C19  C18  108.83  3.000
 J0V  H16  C19  C18  111.41  3.000
 J0V  H17  C19  C20  109.53  3.000
 J0V  H16  C19  C20  108.91  3.000
 J0V  C18  C19  C20  111.62  3.000
 J0V  C05  O04  C03  106.80  3.000
 J0V  H18  O26  S23  112.92  3.000
 J0V  O26  S23  O25  103.84  3.000
 J0V  O26  S23  O24  110.22  3.000
 J0V  O25  S23  O24  121.43  3.000
 J0V  O26  S23  C03  103.64  3.000
 J0V  O24  S23  C03  107.77  3.000
 J0V  O25  S23  C03  108.53  3.000
 J0V  H12  C01  H11  108.67  3.000
 J0V  H12  C01  H10  108.45  3.000
 J0V  H11  C01  H10  107.20  3.000
 J0V  H12  C01  C02  112.42  3.000
 J0V  H11  C01  C02  110.01  3.000
 J0V  H10  C01  C02  109.93  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
 J0V  CONST_01  O04  C05  C12  C13     0.00   0.0  0
 J0V  CONST_02  C06  C05  C12  C13   180.00   0.0  0
 J0V  CONST_03  C16  C11  C12  C13     0.00   0.0  0
 J0V  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 J0V  CONST_05  C12  C13  C14  C15     0.00   0.0  0
 J0V  CONST_06  C12  C11  C16  C15     0.00   0.0  0
 J0V  CONST_07  C05  O04  C03  C02     0.00   0.0  0
 J0V  CONST_08  O04  C05  C06  C02     0.00   0.0  0
 J0V  CONST_09  C12  C05  C06  C02   180.00   0.0  0
 J0V  CONST_10  C06  C05  O04  C03     0.00   0.0  0
 J0V  CONST_11  C12  C05  O04  C03   180.00   0.0  0
 J0V  CONST_12  C05  C06  C02  C03     0.00   0.0  0
 J0V  CONST_13  C14  C13  C12  C05   180.00   0.0  0
 J0V  CONST_14  C16  C11  C12  C05   180.00   0.0  0
 J0V  CONST_15  O04  C03  C02  C06     0.00   0.0  0
 J0V  CONST_16  C11  C12  C05  C06     0.00   0.0  0
 J0V  CONST_17  O04  C05  C12  C11   180.00   0.0  0
 J0V  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 J0V  CONST_19  C14  C15  C16  C11     0.00   0.0  0
 J0V  CONST_20  O04  C03  C02  C01   180.00   0.0  0
 J0V  CONST_21  C05  C06  C02  C01   180.00   0.0  0
 J0V  CONST_22  C07  C06  C02  C01     0.00   0.0  0
 J0V  CONST_23  S23  C03  O04  C05   180.00   0.0  0
 J0V  CONST_24  S23  C03  C02  C06   180.00   0.0  0
 J0V  CONST_25  H1   C13  C14  C15   180.00   0.0  0
 J0V  CONST_26  H13  C14  C15  C20     0.00   0.0  0
 J0V  Var_01    C18  C17  C16  C15   -16.68  30.0  1
 J0V  Var_02    C18  C19  C20  C15    43.35  30.0  1
 J0V  Var_03    C20  C19  C18  C17   -64.81  30.0  1
 J0V  Var_04    C19  C20  C15  C14   170.97  30.0  1
 J0V  Var_05    C19  C18  C17  C16    49.93  30.0  1
 J0V  Var_06    O25  S23  C03  C02  -143.13  30.0  2
 J0V  Var_07    H7   C22  C20  C15   176.74  30.0  3
 J0V  Var_08    H4   C21  C20  C15    56.52  30.0  3
 J0V  Var_09    H10  C01  C02  C03   113.31  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
 J0V  plan-1  C13  0.020
 J0V  plan-1  C15  0.020
 J0V  plan-1  C17  0.020
 J0V  plan-1  C20  0.020
 J0V  plan-1  C02  0.020
 J0V  plan-1  C03  0.020
 J0V  plan-1  C05  0.020
 J0V  plan-1  C06  0.020
 J0V  plan-1  C07  0.020
 J0V  plan-1  C09  0.020
 J0V  plan-1  C11  0.020
 J0V  plan-1  C12  0.020
 J0V  plan-1  C14  0.020
 J0V  plan-1  C16  0.020
 J0V  plan-1  O04  0.020
 J0V  plan-1  O08  0.020
 J0V  plan-1  O10  0.020
 J0V  plan-1  S23  0.020
 J0V  plan-1  H1   0.020
 J0V  plan-1  H13  0.020
 J0V  plan-1  C01  0.020

