# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:35:34 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccccc3C2
#
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
 PV2  PV2  4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol  ligand  33  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PV2
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
 PV2  O2   O  OH1   0  -0.617  -4.7508  -2.1840   0.9926
 PV2  C2   C  CR6   0  -0.345  -1.7491   0.4794   0.0708
 PV2  C1   C  CR16  0  -0.227  -2.5937   0.6880   1.1582
 PV2  C4   C  CR16  0  -0.512  -2.9274  -1.5656  -0.4192
 PV2  C5   C  CR6   0   0.395  -3.7663  -1.3399   0.6672
 PV2  C6   C  CR16  0  -0.356  -3.5971  -0.2053   1.4643
 PV2  C3   C  CR6   0   0.461  -1.9190  -0.6601  -0.7250
 PV2  O3   O  OS    0  -0.658  -0.6086   2.0965  -1.6874
 PV2  C11  C  CR16  0  -0.310   3.5540  -1.0005   1.5194
 PV2  C12  C  CR16  0  -0.256   4.7189  -1.5011   0.9512
 PV2  C13  C  CR16  0  -0.255   4.9849  -1.3093  -0.4018
 PV2  C14  C  CR16  0  -0.311   4.0899  -0.6149  -1.2063
 PV2  O4   O  OS    0  -0.658  -0.5629   2.6660   0.7492
 PV2  O1   O  OH1   0  -0.608  -1.0903  -0.8426  -1.7555
 PV2  N    N  NR5   0  -0.662   0.9081   0.8555  -0.1829
 PV2  C10  C  CH2   0  -0.244   1.8323   0.6564  -1.2997
 PV2  C9   C  CR56  0   0.045   2.9288  -0.1183  -0.6351
 PV2  C8   C  CR56  0   0.050   2.6653  -0.3088   0.7122
 PV2  C7   C  CH2   0  -0.258   1.3654   0.3264   1.0981
 PV2  H1   H  HOH1  0   0.483  -4.7883  -2.9275   0.3794
 PV2  H2   H  HCR6  0   0.285  -2.4652   1.5635   1.7789
 PV2  H3   H  HCR6  0   0.296  -3.0555  -2.4499  -1.0355
 PV2  H4   H  HCR6  0   0.275  -4.2479  -0.0339   2.3110
 PV2  H6   H  HCR6  0   0.259   5.4252  -2.0450   1.5648
 PV2  H7   H  HCR6  0   0.259   5.8959  -1.7057  -0.8307
 PV2  H8   H  HCR6  0   0.256   4.2981  -0.4670  -2.2587
 PV2  H9   H  HOH1  0   0.488  -1.2820  -1.6731  -2.2074
 PV2  H10  H  HCH2  0   0.262   1.3730   0.0964  -2.1160
 PV2  H11  H  HCH2  0   0.262   2.1971   1.6038  -1.7040
 PV2  H12  H  HCH2  0   0.267   1.5028   1.1149   1.8436
 PV2  H13  H  HCH2  0   0.261   0.6586  -0.4014   1.5109
 PV2  S    S  S     0   1.419  -0.4970   1.6601  -0.3039
 PV2  H5   H  HCR6  0   0.256   3.3486  -1.1501   2.5721

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
 PV2  C12  C11  aromatic  1.389  0.020  1.389
 PV2  C12  C13  aromatic  1.392  0.020  1.392
 PV2  O1   C3   single    1.335  0.020  1.335
 PV2  C11  C8   aromatic  1.386  0.020  1.386
 PV2  C13  C14  aromatic  1.389  0.020  1.389
 PV2  C8   C7   single    1.497  0.020  1.497
 PV2  C8   C9   aromatic  1.386  0.020  1.386
 PV2  C7   N    single    1.460  0.020  1.460
 PV2  C14  C9   aromatic  1.386  0.020  1.386
 PV2  C9   C10  single    1.498  0.020  1.498
 PV2  C3   C4   aromatic  1.389  0.020  1.389
 PV2  C3   C2   aromatic  1.400  0.020  1.400
 PV2  C4   C5   aromatic  1.391  0.020  1.391
 PV2  N    C10  single    1.463  0.020  1.463
 PV2  N    S    single    1.624  0.020  1.624
 PV2  O3   S    double    1.455  0.020  1.455
 PV2  S    C2   single    1.761  0.020  1.761
 PV2  S    O4   double    1.458  0.020  1.458
 PV2  C2   C1   aromatic  1.393  0.020  1.393
 PV2  C5   O2   single    1.337  0.020  1.337
 PV2  C5   C6   aromatic  1.397  0.020  1.397
 PV2  C1   C6   aromatic  1.378  0.020  1.378
 PV2  O2   H1   single    0.850  0.020  0.980
 PV2  C1   H2   single    0.930  0.020  1.080
 PV2  C4   H3   single    0.930  0.020  1.080
 PV2  C6   H4   single    0.930  0.020  1.080
 PV2  C11  H5   single    0.930  0.020  1.080
 PV2  C12  H6   single    0.930  0.020  1.080
 PV2  C13  H7   single    0.930  0.020  1.080
 PV2  C14  H8   single    0.930  0.020  1.080
 PV2  O1   H9   single    0.850  0.020  0.980
 PV2  C10  H10  single    0.970  0.020  1.090
 PV2  C10  H11  single    0.970  0.020  1.090
 PV2  C7   H12  single    0.970  0.020  1.090
 PV2  C7   H13  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
 PV2  H1   O2   C5   111.13  3.000
 PV2  S    C2   C3   120.72  3.000
 PV2  S    C2   C1   119.79  3.000
 PV2  C3   C2   C1   119.48  3.000
 PV2  H2   C1   C6   118.96  3.000
 PV2  H2   C1   C2   119.85  3.000
 PV2  C6   C1   C2   121.20  3.000
 PV2  H3   C4   C3   119.45  3.000
 PV2  H3   C4   C5   120.30  3.000
 PV2  C3   C4   C5   120.26  3.000
 PV2  C6   C5   C4   120.29  3.000
 PV2  C6   C5   O2   117.58  3.000
 PV2  C4   C5   O2   122.12  3.000
 PV2  H4   C6   C5   120.17  3.000
 PV2  H4   C6   C1   120.62  3.000
 PV2  C5   C6   C1   119.21  3.000
 PV2  O1   C3   C4   122.10  3.000
 PV2  C4   C3   C2   119.56  3.000
 PV2  O1   C3   C2   118.34  3.000
 PV2  H5   C11  C8   120.90  3.000
 PV2  H5   C11  C12  120.45  3.000
 PV2  C8   C11  C12  118.64  3.000
 PV2  H6   C12  C13  119.71  3.000
 PV2  H6   C12  C11  119.76  3.000
 PV2  C13  C12  C11  120.53  3.000
 PV2  H7   C13  C14  119.73  3.000
 PV2  H7   C13  C12  119.71  3.000
 PV2  C14  C13  C12  120.56  3.000
 PV2  H8   C14  C9   120.84  3.000
 PV2  H8   C14  C13  120.47  3.000
 PV2  C9   C14  C13  118.69  3.000
 PV2  H9   O1   C3   110.85  3.000
 PV2  C7   N    C10  115.00  3.000
 PV2  C10  N    S    123.86  3.000
 PV2  C7   N    S    121.08  3.000
 PV2  H11  C10  H10  107.98  3.000
 PV2  H11  C10  C9   111.60  3.000
 PV2  H10  C10  C9   111.99  3.000
 PV2  H11  C10  N    112.04  3.000
 PV2  H10  C10  N    112.02  3.000
 PV2  C9   C10  N    101.19  3.000
 PV2  C8   C9   C10  111.30  3.000
 PV2  C10  C9   C14  128.00  3.000
 PV2  C8   C9   C14  120.71  3.000
 PV2  C7   C8   C9   110.94  3.000
 PV2  C9   C8   C11  120.86  3.000
 PV2  C7   C8   C11  128.20  3.000
 PV2  H13  C7   H12  107.65  3.000
 PV2  H13  C7   C8   112.06  3.000
 PV2  H12  C7   C8   111.86  3.000
 PV2  H13  C7   N    111.69  3.000
 PV2  H12  C7   N    112.10  3.000
 PV2  C8   C7   N    101.51  3.000
 PV2  N    S    O4   109.10  3.000
 PV2  O4   S    O3   118.46  3.000
 PV2  N    S    O3   106.60  3.000
 PV2  O4   S    C2   106.07  3.000
 PV2  O3   S    C2   110.42  3.000
 PV2  N    S    C2   105.49  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
 PV2  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 PV2  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 PV2  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 PV2  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 PV2  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 PV2  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 PV2  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 PV2  CONST_08  C14  C9   C8   C11     0.00   0.0  0
 PV2  CONST_09  C9   C8   C11  C12     0.00   0.0  0
 PV2  CONST_10  C9   C14  C13  C12     0.00   0.0  0
 PV2  CONST_11  C8   C11  C12  C13     0.00   0.0  0
 PV2  CONST_12  C8   C9   C14  C13     0.00   0.0  0
 PV2  CONST_13  C3   C4   C5   O2    180.00   0.0  0
 PV2  CONST_14  C1   C6   C5   O2    180.00   0.0  0
 PV2  CONST_15  O1   C3   C2   C1    180.00   0.0  0
 PV2  CONST_16  S    C2   C3   C4    180.00   0.0  0
 PV2  CONST_17  O1   C3   C4   C5    180.00   0.0  0
 PV2  CONST_18  S    C2   C1   C6    180.00   0.0  0
 PV2  CONST_19  H3   C4   C3   C2    180.00   0.0  0
 PV2  CONST_20  H4   C6   C1   C2    180.00   0.0  0
 PV2  CONST_21  H2   C1   C6   C5    180.00   0.0  0
 PV2  CONST_22  H7   C13  C12  C11   180.00   0.0  0
 PV2  CONST_23  H8   C14  C13  C12   180.00   0.0  0
 PV2  CONST_24  H5   C11  C12  C13   180.00   0.0  0
 PV2  CONST_25  H6   C12  C13  C14   180.00   0.0  0
 PV2  Var_01    N    C7   C8   C11  -178.80  30.0  1
 PV2  Var_02    N    C10  C9   C14   179.04  30.0  1
 PV2  Var_03    C8   C7   N    C10    -2.63  30.0  1
 PV2  Var_04    C7   N    C10  C9      2.44  30.0  1
 PV2  Var_05    N    S    C2   C1    119.22  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
 PV2  plan-1  O2   0.020
 PV2  plan-1  C2   0.020
 PV2  plan-1  C1   0.020
 PV2  plan-1  C4   0.020
 PV2  plan-1  C5   0.020
 PV2  plan-1  C6   0.020
 PV2  plan-1  C3   0.020
 PV2  plan-1  O1   0.020
 PV2  plan-1  H2   0.020
 PV2  plan-1  H3   0.020
 PV2  plan-1  H4   0.020
 PV2  plan-1  S    0.020
 PV2  plan-2  C11  0.020
 PV2  plan-2  C12  0.020
 PV2  plan-2  C13  0.020
 PV2  plan-2  C14  0.020
 PV2  plan-2  C10  0.020
 PV2  plan-2  C9   0.020
 PV2  plan-2  C8   0.020
 PV2  plan-2  C7   0.020
 PV2  plan-2  H6   0.020
 PV2  plan-2  H7   0.020
 PV2  plan-2  H8   0.020
 PV2  plan-2  H5   0.020

