# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:40:56 2022
#   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  43  26  .  2022-03-22  2022-03-22
;
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  -0.298   7.8627  55.4967  27.2069
 J0V  C15  C  CR6    0   0.149   7.3642  57.1416  28.9272
 J0V  C17  C  CH2    0  -0.499   9.1459  57.9728  30.5128
 J0V  C20  C  CT     0  -0.171   6.3053  58.0611  29.5331
 J0V  C21  C  CH3    0  -0.642   5.0320  57.2671  29.8493
 J0V  C22  C  CH3    0  -0.635   5.9634  59.1650  28.5211
 J0V  C02  C  CR5    0   0.094  12.0148  53.4953  26.3859
 J0V  C03  C  CR5    0  -0.030  10.9745  53.1686  25.5785
 J0V  C05  C  CR56   0   0.413  10.1261  54.5309  27.0416
 J0V  C06  C  CR56   0  -0.150  11.4469  54.3918  27.3502
 J0V  C07  C  CR6    0   0.230  11.9803  55.1042  28.4769
 J0V  C09  C  CR6    0   0.212  10.9424  55.9032  29.3194
 J0V  C11  C  CR66   0  -0.082   9.5732  56.1445  28.7942
 J0V  C12  C  CR66   0   0.015   9.1584  55.3864  27.6823
 J0V  C14  C  CR16   0  -0.288   6.9876  56.3563  27.8392
 J0V  C16  C  CR6    0   0.069   8.6879  57.0612  29.4002
 J0V  C18  C  CH2    0  -0.451   8.2298  59.1650  30.7227
 J0V  C19  C  CH2    0  -0.418   6.7985  58.6916  30.8376
 J0V  O04  O  O      0  -0.421   9.8283  53.7941  25.9807
 J0V  O08  O  O      0  -0.357  13.1354  55.1091  28.8326
 J0V  O10  O  O      0  -0.340  11.3226  56.2612  30.4070
 J0V  O24  O  OS     0  -0.723  12.1103  52.1203  23.5241
 J0V  O25  O  OS     0  -0.728   9.7011  52.6613  23.4125
 J0V  O26  O  OS    -1  -0.730  10.4791  50.7578  24.7604
 J0V  S23  S  S      0   1.405  10.7994  52.0681  24.1826
 J0V  H1   H  HCR6   0   0.267   7.5307  54.9213  26.3534
 J0V  H2   H  HCH2   0   0.251   9.2032  57.4018  31.4437
 J0V  H3   H  HCH2   0   0.253  10.1575  58.3250  30.3153
 J0V  H4   H  HCH3   0   0.231   5.2444  56.4337  30.5209
 J0V  H5   H  HCH3   0   0.233   4.3096  57.9190  30.3448
 J0V  H6   H  HCH3   0   0.232   4.5478  56.8704  28.9570
 J0V  H7   H  HCH3   0   0.230   5.1894  59.8173  28.9302
 J0V  H8   H  HCH3   0   0.234   6.8298  59.7823  28.2796
 J0V  H9   H  HCH3   0   0.233   5.5857  58.7496  27.5857
 J0V  H10  H  HCH3   0   0.251  14.0924  53.8925  26.1149
 J0V  H11  H  HCH3   0   0.249  13.7440  52.6325  27.2851
 J0V  H12  H  HCH3   0   0.252  13.5838  52.2994  25.5596
 J0V  H13  H  HCR6   0   0.267   5.9774  56.4215  27.4568
 J0V  H14  H  HCH2   0   0.241   8.5376  59.6908  31.6281
 J0V  H15  H  HCH2   0   0.228   8.3400  59.8770  29.8999
 J0V  H16  H  HCH2   0   0.235   6.1263  59.5087  31.1118
 J0V  H17  H  HCH2   0   0.228   6.7345  57.9560  31.6474
 J0V  C01  C  CH3    0  -0.740  13.4329  53.0506  26.3283

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  deloc     1.467  0.020  1.467
 J0V  O24  S23  deloc     1.468  0.020  1.468
 J0V  S23  O26  deloc     1.467  0.020  1.467
 J0V  S23  C03  single    1.786  0.020  1.786
 J0V  C03  O04  aromatic  1.366  0.020  1.366
 J0V  C03  C02  aromatic  1.357  0.020  1.357
 J0V  O04  C05  aromatic  1.326  0.020  1.326
 J0V  C01  C02  single    1.487  0.020  1.487
 J0V  C02  C06  aromatic  1.434  0.020  1.434
 J0V  C05  C06  aromatic  1.363  0.020  1.363
 J0V  C05  C12  aromatic  1.442  0.020  1.442
 J0V  C06  C07  single    1.436  0.020  1.436
 J0V  C13  C12  aromatic  1.385  0.020  1.385
 J0V  C13  C14  aromatic  1.380  0.020  1.380
 J0V  C12  C11  aromatic  1.408  0.020  1.408
 J0V  C14  C15  aromatic  1.394  0.020  1.394
 J0V  C07  O08  double    1.209  0.020  1.209
 J0V  C07  C09  single    1.557  0.020  1.557
 J0V  C11  C09  single    1.486  0.020  1.486
 J0V  C11  C16  aromatic  1.411  0.020  1.411
 J0V  C22  C20  single    1.536  0.020  1.536
 J0V  C15  C16  aromatic  1.408  0.020  1.408
 J0V  C15  C20  single    1.528  0.020  1.528
 J0V  C09  O10  double    1.206  0.020  1.206
 J0V  C16  C17  single    1.510  0.020  1.510
 J0V  C20  C21  single    1.534  0.020  1.534
 J0V  C20  C19  single    1.531  0.020  1.531
 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

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  119.89  3.000
 J0V  H1   C13  C12  121.05  3.000
 J0V  C14  C13  C12  119.06  3.000
 J0V  C16  C15  C14  118.96  3.000
 J0V  C16  C15  C20  123.56  3.000
 J0V  C14  C15  C20  117.48  3.000
 J0V  H3   C17  H2   105.94  3.000
 J0V  H3   C17  C18  109.36  3.000
 J0V  H2   C17  C18  108.90  3.000
 J0V  H3   C17  C16  110.09  3.000
 J0V  H2   C17  C16  109.15  3.000
 J0V  C18  C17  C16  113.14  3.000
 J0V  C19  C20  C22  109.70  3.000
 J0V  C19  C20  C21  107.76  3.000
 J0V  C22  C20  C21  108.85  3.000
 J0V  C19  C20  C15  111.26  3.000
 J0V  C21  C20  C15  110.22  3.000
 J0V  C22  C20  C15  108.99  3.000
 J0V  H6   C21  H5   107.15  3.000
 J0V  H6   C21  H4   108.20  3.000
 J0V  H5   C21  H4   107.78  3.000
 J0V  H6   C21  C20  112.86  3.000
 J0V  H5   C21  C20  109.49  3.000
 J0V  H4   C21  C20  111.14  3.000
 J0V  H9   C22  H8   107.49  3.000
 J0V  H9   C22  H7   107.65  3.000
 J0V  H8   C22  H7   107.94  3.000
 J0V  H9   C22  C20  111.61  3.000
 J0V  H8   C22  C20  112.07  3.000
 J0V  H7   C22  C20  109.90  3.000
 J0V  C06  C02  C03  104.30  3.000
 J0V  C06  C02  C01  126.20  3.000
 J0V  C03  C02  C01  129.50  3.000
 J0V  S23  C03  O04  115.46  3.000
 J0V  O04  C03  C02  110.97  3.000
 J0V  S23  C03  C02  133.52  3.000
 J0V  O04  C05  C12  122.32  3.000
 J0V  C12  C05  C06  127.60  3.000
 J0V  O04  C05  C06  110.00  3.000
 J0V  C07  C06  C05  119.13  3.000
 J0V  C07  C06  C02  133.70  3.000
 J0V  C05  C06  C02  107.17  3.000
 J0V  O08  C07  C09  118.40  3.000
 J0V  C09  C07  C06  115.56  3.000
 J0V  O08  C07  C06  126.01  3.000
 J0V  O10  C09  C11  124.10  3.000
 J0V  O10  C09  C07  115.46  3.000
 J0V  C11  C09  C07  120.40  3.000
 J0V  C16  C11  C12  120.26  3.000
 J0V  C16  C11  C09  122.12  3.000
 J0V  C12  C11  C09  117.58  3.000
 J0V  C11  C12  C05  118.20  3.000
 J0V  C11  C12  C13  120.25  3.000
 J0V  C05  C12  C13  121.52  3.000
 J0V  H13  C14  C15  119.62  3.000
 J0V  H13  C14  C13  117.88  3.000
 J0V  C15  C14  C13  122.50  3.000
 J0V  C11  C16  C17  121.22  3.000
 J0V  C17  C16  C15  119.90  3.000
 J0V  C11  C16  C15  118.86  3.000
 J0V  H15  C18  H14  106.38  3.000
 J0V  H15  C18  C19  110.88  3.000
 J0V  H14  C18  C19  110.78  3.000
 J0V  H15  C18  C17  110.27  3.000
 J0V  H14  C18  C17  108.83  3.000
 J0V  C19  C18  C17  109.63  3.000
 J0V  H17  C19  H16  106.30  3.000
 J0V  H17  C19  C18  108.76  3.000
 J0V  H16  C19  C18  111.54  3.000
 J0V  H17  C19  C20  109.54  3.000
 J0V  H16  C19  C20  108.88  3.000
 J0V  C18  C19  C20  111.67  3.000
 J0V  C05  O04  C03  107.55  3.000
 J0V  O26  S23  O25  113.86  3.000
 J0V  O26  S23  O24  113.78  3.000
 J0V  O25  S23  O24  114.76  3.000
 J0V  O26  S23  C03  105.30  3.000
 J0V  O24  S23  C03  103.95  3.000
 J0V  O25  S23  C03  103.57  3.000
 J0V  H12  C01  H11  108.46  3.000
 J0V  H12  C01  H10  108.16  3.000
 J0V  H11  C01  H10  107.18  3.000
 J0V  H12  C01  C02  111.53  3.000
 J0V  H11  C01  C02  110.67  3.000
 J0V  H10  C01  C02  110.69  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   -17.17  30.0  1
 J0V  Var_02    C18  C19  C20  C15    43.15  30.0  1
 J0V  Var_03    C20  C19  C18  C17   -64.93  30.0  1
 J0V  Var_04    C19  C20  C15  C14   171.30  30.0  1
 J0V  Var_05    C19  C18  C17  C16    50.38  30.0  1
 J0V  Var_06    O25  S23  C03  C02  -152.93  30.0  3
 J0V  Var_07    H7   C22  C20  C15   178.63  30.0  3
 J0V  Var_08    H4   C21  C20  C15    57.12  30.0  3
 J0V  Var_09    H10  C01  C02  C03   115.29  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

