# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 13:05:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)[S](=O)(=O)N2Cc3ccc(NC4CCNCC4)cc3C2
#
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
 P35  P35  4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol  ligand  50  27  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P35
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
 P35  C26   C  CR16  0  -0.225   3.9600  -0.5801  -1.1522
 P35  C21   C  CR16  0  -0.306  -1.4570   0.2854   1.6232
 P35  C10   C  CR56  0   0.078  -0.5573   0.6798  -0.5562
 P35  C11   C  CR16  0  -0.426  -1.7308   0.2724  -1.1550
 P35  C12   C  CR6   0   0.394  -2.8057  -0.1513  -0.3546
 P35  C14   C  CH1   0  -0.087  -5.2075  -0.7817  -0.2609
 P35  C15   C  CH2   0  -0.434  -6.1638  -1.5978  -1.1229
 P35  C19   C  CH2   0  -0.430  -5.8735   0.5332   0.1544
 P35  C20   C  CR16  0  -0.347  -2.6453  -0.1337   1.0424
 P35  C18   C  CH2   0  -0.297  -7.2152   0.2620   0.8197
 P35  O01   O  OH1   0  -0.614   5.4989  -3.4982   0.3626
 P35  C02   C  CR6   0   0.391   4.9654  -2.2849   0.1912
 P35  C03   C  CR16  0  -0.424   4.9042  -1.4532   1.3007
 P35  C04   C  CR6   0   0.406   4.3680  -0.1740   1.2033
 P35  O05   O  OH1   0  -0.626   4.3617   0.5626   2.3155
 P35  C06   C  CR6   0  -0.351   3.8724   0.2619  -0.0414
 P35  S07   S  S     0   1.409   3.1022   1.8273  -0.2417
 P35  N08   N  NR5   0  -0.616   1.4868   1.6304  -0.0860
 P35  C09   C  CH2   0  -0.290   0.7029   1.1303  -1.2272
 P35  C16   C  CH2   0  -0.295  -7.4980  -1.7811  -0.4138
 P35  N17   N  NH1   0  -0.596  -8.0704  -0.4891  -0.0813
 P35  C22   C  CR56  0   0.018  -0.4075   0.6957   0.8209
 P35  C23   C  CH2   0  -0.300   0.9570   1.1702   1.2090
 P35  O24   O  OS    0  -0.678   3.5189   2.6470   0.9016
 P35  O25   O  OS    0  -0.636   3.3367   2.3092  -1.5903
 P35  C27   C  CR16  0  -0.396   4.4950  -1.8428  -1.0511
 P35  H261  H  HCR6  0   0.292   3.6150  -0.2383  -2.1187
 P35  H211  H  HCR6  0   0.252  -1.3672   0.2901   2.7026
 P35  H111  H  HCR6  0   0.254  -1.8295   0.2703  -2.2349
 P35  H141  H  HCH1  0   0.227  -5.0097  -1.3687   0.6439
 P35  H151  H  HCH2  0   0.220  -6.3305  -1.0847  -2.0763
 P35  H152  H  HCH2  0   0.240  -5.7248  -2.5718  -1.3498
 P35  H192  H  HCH2  0   0.236  -5.2279   1.0920   0.8365
 P35  H191  H  HCH2  0   0.218  -6.0216   1.1561  -0.7336
 P35  H201  H  HCR6  0   0.262  -3.4534  -0.4488   1.6887
 P35  H181  H  HCH2  0   0.188  -7.0368  -0.2660   1.7719
 P35  H182  H  HCH2  0   0.234  -7.7050   1.2047   1.0710
 P35  H011  H  HOH1  0   0.483   5.5162  -3.9880  -0.4681
 P35  H031  H  HCR6  0   0.286   5.2900  -1.7913   2.2544
 P35  H051  H  HOH1  0   0.481   4.1086   1.4818   2.1069
 P35  H091  H  HCH2  0   0.261   1.1847   0.2902  -1.7408
 P35  H092  H  HCH2  0   0.280   0.5419   1.9212  -1.9598
 P35  H131  H  HNH1  0   0.373  -4.0477  -0.3462  -1.9285
 P35  H161  H  HCH2  0   0.235  -8.1899  -2.3180  -1.0657
 P35  H162  H  HCH2  0   0.189  -7.3429  -2.4164   0.4742
 P35  H171  H  HNH1  0   0.352  -8.9770  -0.6233   0.3468
 P35  H231  H  HCH2  0   0.255   1.5511   0.3518   1.6350
 P35  H232  H  HCH2  0   0.277   0.9452   1.9875   1.9310
 P35  H271  H  HCR6  0   0.286   4.5579  -2.4764  -1.9266
 P35  N13   N  NH1   0  -0.700  -3.9517  -0.6061  -0.9582

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
 P35  C18  N17   single    1.452  0.020  1.452
 P35  C18  C19   single    1.522  0.020  1.522
 P35  N17  C16   single    1.452  0.020  1.452
 P35  C19  C14   single    1.531  0.020  1.531
 P35  C16  C15   single    1.522  0.020  1.522
 P35  C14  C15   single    1.524  0.020  1.524
 P35  C14  N13   single    1.447  0.020  1.447
 P35  N13  C12   single    1.373  0.020  1.373
 P35  O05  C04   single    1.334  0.020  1.334
 P35  C12  C11   aromatic  1.406  0.020  1.406
 P35  C12  C20   aromatic  1.406  0.020  1.406
 P35  C11  C10   aromatic  1.379  0.020  1.379
 P35  C20  C21   aromatic  1.387  0.020  1.387
 P35  C10  C09   single    1.497  0.020  1.497
 P35  C10  C22   aromatic  1.385  0.020  1.385
 P35  C09  N08   single    1.472  0.020  1.472
 P35  C21  C22   aromatic  1.383  0.020  1.383
 P35  C04  C03   aromatic  1.390  0.020  1.390
 P35  C04  C06   aromatic  1.409  0.020  1.409
 P35  C22  C23   single    1.496  0.020  1.496
 P35  C03  C02   aromatic  1.388  0.020  1.388
 P35  N08  C23   single    1.473  0.020  1.473
 P35  N08  S07   single    1.635  0.020  1.635
 P35  O25  S07   double    1.451  0.020  1.451
 P35  S07  C06   single    1.756  0.020  1.756
 P35  S07  O24   double    1.467  0.020  1.467
 P35  C06  C26   aromatic  1.397  0.020  1.397
 P35  C02  O01   single    1.336  0.020  1.336
 P35  C02  C27   aromatic  1.400  0.020  1.400
 P35  C26  C27   aromatic  1.375  0.020  1.375
 P35  C26  H261  single    0.930  0.020  1.080
 P35  C21  H211  single    0.930  0.020  1.080
 P35  C11  H111  single    0.930  0.020  1.080
 P35  C14  H141  single    0.970  0.020  1.090
 P35  C15  H151  single    0.970  0.020  1.090
 P35  C15  H152  single    0.970  0.020  1.090
 P35  C19  H192  single    0.970  0.020  1.090
 P35  C19  H191  single    0.970  0.020  1.090
 P35  C20  H201  single    0.930  0.020  1.080
 P35  C18  H181  single    0.970  0.020  1.090
 P35  C18  H182  single    0.970  0.020  1.090
 P35  O01  H011  single    0.850  0.020  0.980
 P35  C03  H031  single    0.930  0.020  1.080
 P35  O05  H051  single    0.850  0.020  0.980
 P35  C09  H091  single    0.970  0.020  1.090
 P35  C09  H092  single    0.970  0.020  1.090
 P35  N13  H131  single    0.890  0.020  1.040
 P35  C16  H161  single    0.970  0.020  1.090
 P35  C16  H162  single    0.970  0.020  1.090
 P35  N17  H171  single    0.890  0.020  1.040
 P35  C23  H231  single    0.970  0.020  1.090
 P35  C23  H232  single    0.970  0.020  1.090
 P35  C27  H271  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
 P35  H261  C26  C27   118.69  3.000
 P35  H261  C26  C06   120.01  3.000
 P35  C27   C26  C06   121.30  3.000
 P35  H211  C21  C22   120.92  3.000
 P35  H211  C21  C20   119.30  3.000
 P35  C22   C21  C20   119.78  3.000
 P35  C22   C10  C09   110.55  3.000
 P35  C22   C10  C11   121.81  3.000
 P35  C09   C10  C11   127.63  3.000
 P35  H111  C11  C12   119.79  3.000
 P35  H111  C11  C10   120.69  3.000
 P35  C12   C11  C10   119.51  3.000
 P35  N13   C12  C20   122.42  3.000
 P35  C20   C12  C11   118.34  3.000
 P35  N13   C12  C11   119.21  3.000
 P35  H141  C14  N13   107.82  3.000
 P35  H141  C14  C19   108.32  3.000
 P35  N13   C14  C19   113.82  3.000
 P35  H141  C14  C15   107.05  3.000
 P35  N13   C14  C15   109.69  3.000
 P35  C19   C14  C15   109.89  3.000
 P35  H152  C15  H151  107.34  3.000
 P35  H152  C15  C16   109.98  3.000
 P35  H151  C15  C16   109.18  3.000
 P35  H152  C15  C14   110.04  3.000
 P35  H151  C15  C14   109.69  3.000
 P35  C16   C15  C14   110.55  3.000
 P35  H191  C19  H192  107.17  3.000
 P35  H191  C19  C18   109.68  3.000
 P35  H192  C19  C18   109.82  3.000
 P35  H191  C19  C14   109.11  3.000
 P35  H192  C19  C14   110.57  3.000
 P35  C18   C19  C14   110.43  3.000
 P35  H201  C20  C12   120.31  3.000
 P35  H201  C20  C21   118.54  3.000
 P35  C12   C20  C21   121.15  3.000
 P35  H182  C18  H181  106.69  3.000
 P35  H182  C18  N17   108.99  3.000
 P35  H181  C18  N17   112.54  3.000
 P35  H182  C18  C19   110.01  3.000
 P35  H181  C18  C19   108.66  3.000
 P35  N17   C18  C19   109.89  3.000
 P35  H011  O01  C02   110.96  3.000
 P35  C27   C02  C03   120.35  3.000
 P35  C27   C02  O01   122.32  3.000
 P35  C03   C02  O01   117.33  3.000
 P35  H031  C03  C04   119.09  3.000
 P35  H031  C03  C02   120.08  3.000
 P35  C04   C03  C02   120.82  3.000
 P35  C06   C04  O05   124.34  3.000
 P35  C06   C04  C03   118.83  3.000
 P35  O05   C04  C03   116.84  3.000
 P35  H051  O05  C04   110.07  3.000
 P35  S07   C06  C04   122.06  3.000
 P35  S07   C06  C26   118.31  3.000
 P35  C04   C06  C26   119.61  3.000
 P35  O25   S07  O24   119.52  3.000
 P35  O24   S07  N08   105.89  3.000
 P35  O25   S07  N08   106.75  3.000
 P35  O24   S07  C06   106.53  3.000
 P35  O25   S07  C06   109.34  3.000
 P35  N08   S07  C06   108.37  3.000
 P35  C23   N08  C09   112.58  3.000
 P35  C23   N08  S07   118.47  3.000
 P35  C09   N08  S07   119.56  3.000
 P35  H092  C09  H091  107.83  3.000
 P35  H092  C09  N08   110.68  3.000
 P35  H091  C09  N08   112.92  3.000
 P35  H092  C09  C10   113.28  3.000
 P35  H091  C09  C10   110.45  3.000
 P35  N08   C09  C10   101.71  3.000
 P35  H162  C16  H161  106.66  3.000
 P35  H162  C16  N17   112.56  3.000
 P35  H161  C16  N17   108.93  3.000
 P35  H162  C16  C15   108.74  3.000
 P35  H161  C16  C15   109.67  3.000
 P35  N17   C16  C15   110.19  3.000
 P35  H171  N17  C16   109.40  3.000
 P35  H171  N17  C18   109.51  3.000
 P35  C16   N17  C18   111.74  3.000
 P35  C23   C22  C10   111.11  3.000
 P35  C23   C22  C21   129.47  3.000
 P35  C10   C22  C21   119.41  3.000
 P35  H232  C23  H231  107.93  3.000
 P35  H232  C23  C22   113.55  3.000
 P35  H231  C23  C22   110.98  3.000
 P35  H232  C23  N08   110.60  3.000
 P35  H231  C23  N08   112.31  3.000
 P35  C22   C23  N08   101.48  3.000
 P35  H271  C27  C02   120.89  3.000
 P35  H271  C27  C26   120.03  3.000
 P35  C02   C27  C26   119.07  3.000
 P35  H131  N13  C14   114.33  3.000
 P35  H131  N13  C12   114.64  3.000
 P35  C14   N13  C12   123.56  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
 P35  CONST_01  C03   C04  C06  C26     0.00   0.0  0
 P35  CONST_02  C03   C02  C27  C26     0.00   0.0  0
 P35  CONST_03  C11   C12  C20  C21     0.00   0.0  0
 P35  CONST_04  C11   C10  C22  C21     0.00   0.0  0
 P35  CONST_05  C20   C12  C11  C10     0.00   0.0  0
 P35  CONST_06  C20   C21  C22  C10     0.00   0.0  0
 P35  CONST_07  C22   C10  C11  C12     0.00   0.0  0
 P35  CONST_08  C22   C21  C20  C12     0.00   0.0  0
 P35  CONST_09  C06   C04  C03  C02     0.00   0.0  0
 P35  CONST_10  C06   C26  C27  C02     0.00   0.0  0
 P35  CONST_11  C27   C02  C03  C04     0.00   0.0  0
 P35  CONST_12  C27   C26  C06  C04     0.00   0.0  0
 P35  CONST_13  O05   C04  C06  C26   180.00   0.0  0
 P35  CONST_14  O01   C02  C27  C26   180.00   0.0  0
 P35  CONST_15  N13   C12  C20  C21   180.00   0.0  0
 P35  CONST_16  N13   C12  C11  C10   180.00   0.0  0
 P35  CONST_17  C04   C03  C02  O01   180.00   0.0  0
 P35  CONST_18  O05   C04  C03  C02   180.00   0.0  0
 P35  CONST_19  S07   C06  C04  C03   180.00   0.0  0
 P35  CONST_20  C27   C26  C06  S07   180.00   0.0  0
 P35  CONST_21  C14   N13  C12  C11   180.00   0.0  0
 P35  CONST_23  H211  C21  C22  C10   180.00   0.0  0
 P35  CONST_24  H201  C20  C12  C11   180.00   0.0  0
 P35  CONST_25  H111  C11  C12  C20   180.00   0.0  0
 P35  CONST_26  H261  C26  C27  C02   180.00   0.0  0
 P35  CONST_27  H271  C27  C02  C03   180.00   0.0  0
 P35  CONST_28  H031  C03  C04  C06   180.00   0.0  0
 P35  Var_01    N08   C23  C22  C21  -171.90  30.0  1
 P35  Var_02    C23   N08  C09  C10    16.07  30.0  1
 P35  Var_03    N08   C09  C10  C11   171.15  30.0  1
 P35  Var_04    N17   C18  C19  C14   -57.38  30.0  1
 P35  Var_05    N17   C16  C15  C14    56.92  30.0  1
 P35  Var_06    C18   N17  C16  C15   -61.40  30.0  1
 P35  Var_07    C16   N17  C18  C19    61.62  30.0  1
 P35  Var_08    C22   C23  N08  C09   -15.71  30.0  1
 P35  Var_09    N08   S07  C06  C26    84.20  30.0  3
 P35  Var_10    C09   N08  S07  C06   -80.49  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P35  chir_01  C14  C19  C15  N13  negativ

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
 P35  plan-1  C26   0.020
 P35  plan-1  O01   0.020
 P35  plan-1  C02   0.020
 P35  plan-1  C03   0.020
 P35  plan-1  C04   0.020
 P35  plan-1  O05   0.020
 P35  plan-1  C06   0.020
 P35  plan-1  S07   0.020
 P35  plan-1  C27   0.020
 P35  plan-1  H261  0.020
 P35  plan-1  H031  0.020
 P35  plan-1  H271  0.020
 P35  plan-2  C21   0.020
 P35  plan-2  C10   0.020
 P35  plan-2  C11   0.020
 P35  plan-2  C12   0.020
 P35  plan-2  C20   0.020
 P35  plan-2  C09   0.020
 P35  plan-2  C22   0.020
 P35  plan-2  C23   0.020
 P35  plan-2  H211  0.020
 P35  plan-2  H111  0.020
 P35  plan-2  H201  0.020
 P35  plan-2  N13   0.020
 P35  plan-3  C12   0.020
 P35  plan-3  C14   0.020
 P35  plan-3  H131  0.020
 P35  plan-3  N13   0.020

