# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:24:18 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3cc(O)cc(O)c3C2
#
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
 PV0  PV0  2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol  ligand  35  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PV0
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
 PV0  C12  C  CR56  0  -0.054   2.1416  -0.0653  -0.4634
 PV0  C13  C  CR56  0   0.070   2.1469   0.3555   0.8523
 PV0  C02  C  CR6   0   0.408  -2.7198  -0.4321  -1.0562
 PV0  C03  C  CR16  0  -0.468  -3.4697  -1.5525  -0.7072
 PV0  C04  C  CR6   0   0.398  -3.7519  -1.8338   0.6215
 PV0  O05  O  OH1   0  -0.615  -4.4726  -2.8979   0.9880
 PV0  C06  C  CR16  0  -0.351  -3.2939  -0.9860   1.6380
 PV0  C07  C  CR16  0  -0.229  -2.5519   0.1190   1.2997
 PV0  C08  C  CR6   0  -0.354  -2.2390   0.4054  -0.0333
 PV0  S09  S  S     0   1.409  -1.2138   1.7905  -0.3661
 PV0  N10  N  NR5   0  -0.617   0.3474   1.3323  -0.2046
 PV0  C11  C  CH2   0  -0.283   0.9225   0.4016  -1.1894
 PV0  C14  C  CH2   0  -0.287   0.9113   1.1505   1.1417
 PV0  C15  C  CR16  0  -0.434   3.1682   0.0393   1.7292
 PV0  C16  C  CR6   0   0.384   4.2204  -0.7327   1.2393
 PV0  C17  C  CR16  0  -0.523   4.2354  -1.1656  -0.0874
 PV0  C18  C  CR6   0   0.331   3.1910  -0.8351  -0.9458
 PV0  O19  O  OH1   0  -0.621   3.1458  -1.2245  -2.2308
 PV0  O20  O  OH1   0  -0.635   5.2161  -1.0396   2.0921
 PV0  O21  O  OS    0  -0.676  -1.3886   2.1139  -1.7860
 PV0  O22  O  OS    0  -0.636  -1.4533   2.8082   0.6399
 PV0  H1   H  HOH1  0   0.481  -2.1074   0.6461  -2.5013
 PV0  H2   H  HCR6  0   0.291  -3.8410  -2.1931  -1.4994
 PV0  H3   H  HOH1  0   0.483  -4.7446  -3.4131   0.2192
 PV0  H4   H  HCR6  0   0.279  -3.5306  -1.1959   2.6720
 PV0  H5   H  HCR6  0   0.291  -2.2181   0.7824   2.0866
 PV0  H6   H  HCH2  0   0.278   1.1436   0.9209  -2.1225
 PV0  H7   H  HCH2  0   0.256   0.2547  -0.4382  -1.4191
 PV0  H8   H  HCH2  0   0.264   0.2461   0.5898   1.8092
 PV0  H9   H  HCH2  0   0.284   1.1248   2.1130   1.6062
 PV0  H10  H  HCR6  0   0.261   3.1623   0.3746   2.7583
 PV0  H11  H  HCR6  0   0.284   5.0676  -1.7595  -0.4527
 PV0  H12  H  HOH1  0   0.480   3.9171  -1.7582  -2.4536
 PV0  H13  H  HOH1  0   0.476   5.8860  -1.5752   1.6531
 PV0  O01  O  OH1   0  -0.625  -2.5102  -0.2310  -2.3580

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
 PV0  O20  C16  single    1.346  0.020  1.346
 PV0  O01  C02  single    1.334  0.020  1.334
 PV0  C16  C15  aromatic  1.394  0.020  1.394
 PV0  C16  C17  aromatic  1.396  0.020  1.396
 PV0  C15  C13  aromatic  1.383  0.020  1.383
 PV0  C17  C18  aromatic  1.392  0.020  1.392
 PV0  C13  C14  single    1.497  0.020  1.497
 PV0  C13  C12  aromatic  1.381  0.020  1.381
 PV0  C14  N10  single    1.471  0.020  1.471
 PV0  C02  C03  aromatic  1.393  0.020  1.393
 PV0  C02  C08  aromatic  1.407  0.020  1.407
 PV0  C18  C12  aromatic  1.388  0.020  1.388
 PV0  C18  O19  single    1.343  0.020  1.343
 PV0  C03  C04  aromatic  1.387  0.020  1.387
 PV0  C12  C11  single    1.494  0.020  1.494
 PV0  N10  C11  single    1.472  0.020  1.472
 PV0  N10  S09  single    1.635  0.020  1.635
 PV0  O22  S09  double    1.451  0.020  1.451
 PV0  S09  C08  single    1.755  0.020  1.755
 PV0  S09  O21  double    1.467  0.020  1.467
 PV0  C08  C07  aromatic  1.399  0.020  1.399
 PV0  C04  O05  single    1.336  0.020  1.336
 PV0  C04  C06  aromatic  1.401  0.020  1.401
 PV0  C07  C06  aromatic  1.373  0.020  1.373
 PV0  O01  H1   single    0.850  0.020  0.980
 PV0  C03  H2   single    0.930  0.020  1.080
 PV0  O05  H3   single    0.850  0.020  0.980
 PV0  C06  H4   single    0.930  0.020  1.080
 PV0  C07  H5   single    0.930  0.020  1.080
 PV0  C11  H6   single    0.970  0.020  1.090
 PV0  C11  H7   single    0.970  0.020  1.090
 PV0  C14  H8   single    0.970  0.020  1.090
 PV0  C14  H9   single    0.970  0.020  1.090
 PV0  C15  H10  single    0.930  0.020  1.080
 PV0  C17  H11  single    0.930  0.020  1.080
 PV0  O19  H12  single    0.850  0.020  0.980
 PV0  O20  H13  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
 PV0  C18  C12  C11  128.43  3.000
 PV0  C11  C12  C13  111.77  3.000
 PV0  C18  C12  C13  119.81  3.000
 PV0  C15  C13  C14  127.47  3.000
 PV0  C14  C13  C12  110.04  3.000
 PV0  C15  C13  C12  122.49  3.000
 PV0  C08  C02  C03  118.74  3.000
 PV0  C08  C02  O01  124.49  3.000
 PV0  C03  C02  O01  116.78  3.000
 PV0  H2   C03  C04  120.69  3.000
 PV0  H2   C03  C02  118.46  3.000
 PV0  C04  C03  C02  120.84  3.000
 PV0  C06  C04  O05  117.34  3.000
 PV0  C06  C04  C03  120.39  3.000
 PV0  O05  C04  C03  122.27  3.000
 PV0  H3   O05  C04  111.02  3.000
 PV0  H4   C06  C07  120.67  3.000
 PV0  H4   C06  C04  120.33  3.000
 PV0  C07  C06  C04  119.00  3.000
 PV0  H5   C07  C08  119.90  3.000
 PV0  H5   C07  C06  118.74  3.000
 PV0  C08  C07  C06  121.35  3.000
 PV0  S09  C08  C07  118.23  3.000
 PV0  C07  C08  C02  119.64  3.000
 PV0  S09  C08  C02  122.11  3.000
 PV0  O22  S09  O21  119.79  3.000
 PV0  O21  S09  N10  105.74  3.000
 PV0  O22  S09  N10  106.60  3.000
 PV0  O21  S09  C08  106.74  3.000
 PV0  O22  S09  C08  109.00  3.000
 PV0  N10  S09  C08  108.53  3.000
 PV0  C14  N10  C11  112.60  3.000
 PV0  C11  N10  S09  118.95  3.000
 PV0  C14  N10  S09  119.42  3.000
 PV0  H7   C11  H6   107.99  3.000
 PV0  H7   C11  N10  112.72  3.000
 PV0  H6   C11  N10  110.52  3.000
 PV0  H7   C11  C12  111.06  3.000
 PV0  H6   C11  C12  113.53  3.000
 PV0  N10  C11  C12  101.03  3.000
 PV0  H9   C14  H8   108.11  3.000
 PV0  H9   C14  N10  110.85  3.000
 PV0  H8   C14  N10  112.82  3.000
 PV0  H9   C14  C13  112.93  3.000
 PV0  H8   C14  C13  110.29  3.000
 PV0  N10  C14  C13  101.84  3.000
 PV0  H10  C15  C16  120.65  3.000
 PV0  H10  C15  C13  121.88  3.000
 PV0  C16  C15  C13  117.47  3.000
 PV0  O20  C16  C17  121.56  3.000
 PV0  C17  C16  C15  120.93  3.000
 PV0  O20  C16  C15  117.51  3.000
 PV0  H11  C17  C18  119.85  3.000
 PV0  H11  C17  C16  119.85  3.000
 PV0  C18  C17  C16  120.30  3.000
 PV0  O19  C18  C17  123.11  3.000
 PV0  O19  C18  C12  117.89  3.000
 PV0  C17  C18  C12  118.99  3.000
 PV0  H12  O19  C18  110.78  3.000
 PV0  H13  O20  C16  110.63  3.000
 PV0  H1   O01  C02  110.11  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
 PV0  CONST_01  C16  C15  C13  C12    0.00   0.0  0
 PV0  CONST_02  C16  C17  C18  C12    0.00   0.0  0
 PV0  CONST_03  C17  C16  C15  C13    0.00   0.0  0
 PV0  CONST_04  C17  C18  C12  C13    0.00   0.0  0
 PV0  CONST_05  C06  C04  C03  C02    0.00   0.0  0
 PV0  CONST_06  C06  C07  C08  C02    0.00   0.0  0
 PV0  CONST_07  C07  C08  C02  C03    0.00   0.0  0
 PV0  CONST_08  C07  C06  C04  C03    0.00   0.0  0
 PV0  CONST_09  C08  C02  C03  C04    0.00   0.0  0
 PV0  CONST_10  C08  C07  C06  C04    0.00   0.0  0
 PV0  CONST_11  C18  C17  C16  C15    0.00   0.0  0
 PV0  CONST_12  C18  C12  C13  C15    0.00   0.0  0
 PV0  CONST_13  O20  C16  C15  C13  180.00   0.0  0
 PV0  CONST_14  O19  C18  C12  C13  180.00   0.0  0
 PV0  CONST_15  C04  C03  C02  O01  180.00   0.0  0
 PV0  CONST_16  C07  C08  C02  O01  180.00   0.0  0
 PV0  CONST_17  O05  C04  C03  C02  180.00   0.0  0
 PV0  CONST_18  S09  C08  C02  C03  180.00   0.0  0
 PV0  CONST_19  C07  C06  C04  O05  180.00   0.0  0
 PV0  CONST_20  S09  C08  C07  C06  180.00   0.0  0
 PV0  CONST_21  O19  C18  C12  C11    0.00   0.0  0
 PV0  CONST_22  O19  C18  C17  C16  180.00   0.0  0
 PV0  CONST_23  O20  C16  C17  C18  180.00   0.0  0
 PV0  CONST_24  H10  C15  C13  C12  180.00   0.0  0
 PV0  CONST_25  H11  C17  C18  C12  180.00   0.0  0
 PV0  CONST_26  H5   C07  C08  C02  180.00   0.0  0
 PV0  CONST_27  H4   C06  C04  C03  180.00   0.0  0
 PV0  CONST_28  H2   C03  C04  C06  180.00   0.0  0
 PV0  Var_01    N10  C14  C13  C12   -9.88  30.0  1
 PV0  Var_02    C14  N10  C11  C12  -16.25  30.0  1
 PV0  Var_03    C11  N10  C14  C13   16.54  30.0  1
 PV0  Var_04    N10  C11  C12  C13    9.41  30.0  1
 PV0  Var_05    N10  S09  C08  C02  -94.45  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
 PV0  plan-1  C02  0.020
 PV0  plan-1  C03  0.020
 PV0  plan-1  C04  0.020
 PV0  plan-1  O05  0.020
 PV0  plan-1  C06  0.020
 PV0  plan-1  C07  0.020
 PV0  plan-1  C08  0.020
 PV0  plan-1  S09  0.020
 PV0  plan-1  H2   0.020
 PV0  plan-1  H4   0.020
 PV0  plan-1  H5   0.020
 PV0  plan-1  O01  0.020
 PV0  plan-2  C12  0.020
 PV0  plan-2  C13  0.020
 PV0  plan-2  C11  0.020
 PV0  plan-2  C14  0.020
 PV0  plan-2  C15  0.020
 PV0  plan-2  C16  0.020
 PV0  plan-2  C17  0.020
 PV0  plan-2  C18  0.020
 PV0  plan-2  O19  0.020
 PV0  plan-2  O20  0.020
 PV0  plan-2  H10  0.020
 PV0  plan-2  H11  0.020

