# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 18:50:52 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3cnc4n[nH]cc4c3)cc2
#
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
 2P1  2P1  N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide  ligand  47  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2P1
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
 2P1  C1   C  CR16  0  -0.225   4.2047   0.9462  -2.3353
 2P1  C2   C  CR16  0  -0.265   4.1480   2.1217  -1.5976
 2P1  C3   C  CR6   0  -0.172   3.9532   2.0697  -0.2251
 2P1  C4   C  CR16  0  -0.267   3.8127   0.8452   0.4185
 2P1  C5   C  CR6   0  -0.152   3.8689  -0.3130  -0.3354
 2P1  C6   C  CR16  0  -0.220   4.0700  -0.2801  -1.7099
 2P1  S7   S  S     0   1.225   3.6835  -1.8854   0.4729
 2P1  O8   O  OS    0  -0.645   4.4948  -2.8547  -0.2541
 2P1  O9   O  OS    0  -0.645   3.8984  -1.6812   1.9014
 2P1  C10  C  CR6   0  -0.187   1.9777  -2.2811   0.2167
 2P1  C11  C  CR16  0  -0.209   1.0251  -1.7796   1.0972
 2P1  C12  C  CR16  0  -0.278  -0.3090  -2.0716   0.8805
 2P1  C13  C  CR6   0   0.143  -0.6989  -2.8603  -0.2013
 2P1  C14  C  CR16  0  -0.297   0.2723  -3.3566  -1.0620
 2P1  C15  C  CR16  0  -0.221   1.6155  -3.0747  -0.8600
 2P1  C16  C  CH2   0  -0.381  -2.1544  -3.1810  -0.4302
 2P1  N17  N  NH1   0  -0.648  -2.9722  -1.9960  -0.5377
 2P1  C18  C  C     0   0.554  -3.8300  -1.5916   0.4177
 2P1  O19  O  O     0  -0.490  -4.0123  -2.2121   1.4562
 2P1  C20  C  CR6   0  -0.156  -4.5797  -0.3330   0.1386
 2P1  C21  C  CR16  0  -0.204  -5.7809  -0.1354   0.7753
 2P1  C22  C  CR56  0  -0.124  -6.4611   1.0535   0.4905
 2P1  C23  C  CR15  0  -0.005  -7.6624   1.6523   0.8622
 2P1  N24  N  NR15  0  -0.388  -7.6887   2.8085   0.2051
 2P1  N25  N  N     0  -0.300  -6.6395   3.0602  -0.5686
 2P1  C27  C  CR56  0   0.375  -5.8703   1.9880  -0.4063
 2P1  N28  N  N     0  -0.416  -4.6769   1.8067  -1.0050
 2P1  C29  C  CR16  0  -0.085  -4.0777   0.6816  -0.7311
 2P1  C30  C  CT    0   1.060   3.8944   3.3161   0.6047
 2P1  F31  F  F     0  -0.298   4.0338   4.4239  -0.1247
 2P1  F32  F  F     0  -0.311   2.7293   3.4144   1.2579
 2P1  F33  F  F     0  -0.310   4.8571   3.3300   1.5357
 2P1  H1   H  HCR6  0   0.288   4.3593   0.9910  -3.4040
 2P1  H2   H  HCR6  0   0.288   4.2609   3.0672  -2.1091
 2P1  H3   H  HCR6  0   0.301   3.6667   0.7925   1.4899
 2P1  H4   H  HCR6  0   0.295   4.1234  -1.1908  -2.2913
 2P1  H5   H  HCR6  0   0.285   1.3112  -1.1735   1.9465
 2P1  H6   H  HCR6  0   0.269  -1.0500  -1.6887   1.5707
 2P1  H7   H  HCR6  0   0.273  -0.0174  -3.9707  -1.9056
 2P1  H8   H  HCR6  0   0.285   2.3562  -3.4736  -1.5394
 2P1  H9   H  HCH2  0   0.280  -2.2623  -3.7697  -1.3417
 2P1  H10  H  HCH2  0   0.280  -2.5344  -3.7909   0.3888
 2P1  H11  H  HNH1  0   0.413  -2.9202  -1.4925  -1.4083
 2P1  H12  H  HCR6  0   0.276  -6.1859  -0.8726   1.4562
 2P1  H13  H  HCR5  0   0.306  -8.4599   1.3435   1.5170
 2P1  H14  H  HNR5  0   0.441  -8.4327   3.4899   0.2518
 2P1  H15  H  HCR6  0   0.261  -3.1057   0.5468  -1.1954

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
 2P1  N24  N25  aromatic  1.328  0.020  1.328
 2P1  N24  C23  aromatic  1.330  0.020  1.330
 2P1  N25  C27  aromatic  1.330  0.020  1.330
 2P1  C23  C22  aromatic  1.393  0.020  1.393
 2P1  C27  C22  aromatic  1.424  0.020  1.424
 2P1  C27  N28  aromatic  1.347  0.020  1.347
 2P1  C22  C21  aromatic  1.399  0.020  1.399
 2P1  N28  C29  aromatic  1.304  0.020  1.304
 2P1  C21  C20  aromatic  1.374  0.020  1.374
 2P1  C29  C20  aromatic  1.428  0.020  1.428
 2P1  C20  C18  single    1.491  0.020  1.491
 2P1  C18  N17  single    1.346  0.020  1.346
 2P1  C18  O19  double    1.223  0.020  1.223
 2P1  N17  C16  single    1.444  0.020  1.444
 2P1  C16  C13  single    1.508  0.020  1.508
 2P1  C12  C13  aromatic  1.394  0.020  1.394
 2P1  C12  C11  aromatic  1.383  0.020  1.383
 2P1  C13  C14  aromatic  1.389  0.020  1.389
 2P1  C11  C10  aromatic  1.391  0.020  1.391
 2P1  C14  C15  aromatic  1.387  0.020  1.387
 2P1  O9   S7   double    1.459  0.020  1.459
 2P1  C10  C15  aromatic  1.386  0.020  1.386
 2P1  C10  S7   single    1.770  0.020  1.770
 2P1  S7   O8   double    1.458  0.020  1.458
 2P1  S7   C5   single    1.778  0.020  1.778
 2P1  F32  C30  single    1.339  0.020  1.339
 2P1  C4   C5   aromatic  1.383  0.020  1.383
 2P1  C4   C3   aromatic  1.390  0.020  1.390
 2P1  C5   C6   aromatic  1.390  0.020  1.390
 2P1  C30  F31  single    1.334  0.020  1.334
 2P1  C30  C3   single    1.498  0.020  1.498
 2P1  C30  F33  single    1.339  0.020  1.339
 2P1  C3   C2   aromatic  1.387  0.020  1.387
 2P1  C6   C1   aromatic  1.383  0.020  1.383
 2P1  C2   C1   aromatic  1.389  0.020  1.389
 2P1  C1   H1   single    0.930  0.020  1.080
 2P1  C2   H2   single    0.930  0.020  1.080
 2P1  C4   H3   single    0.930  0.020  1.080
 2P1  C6   H4   single    0.930  0.020  1.080
 2P1  C11  H5   single    0.930  0.020  1.080
 2P1  C12  H6   single    0.930  0.020  1.080
 2P1  C14  H7   single    0.930  0.020  1.080
 2P1  C15  H8   single    0.930  0.020  1.080
 2P1  C16  H9   single    0.970  0.020  1.090
 2P1  C16  H10  single    0.970  0.020  1.090
 2P1  N17  H11  single    0.860  0.020  1.020
 2P1  C21  H12  single    0.930  0.020  1.080
 2P1  C23  H13  single    0.930  0.020  1.080
 2P1  N24  H14  single    0.860  0.020  1.020
 2P1  C29  H15  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
 2P1  H1   C1   C6   119.86  3.000
 2P1  H1   C1   C2   119.74  3.000
 2P1  C6   C1   C2   120.41  3.000
 2P1  H2   C2   C3   121.04  3.000
 2P1  H2   C2   C1   118.99  3.000
 2P1  C3   C2   C1   119.97  3.000
 2P1  C30  C3   C4   118.18  3.000
 2P1  C30  C3   C2   121.48  3.000
 2P1  C4   C3   C2   120.34  3.000
 2P1  H3   C4   C5   120.28  3.000
 2P1  H3   C4   C3   120.97  3.000
 2P1  C5   C4   C3   118.76  3.000
 2P1  S7   C5   C6   119.07  3.000
 2P1  C6   C5   C4   121.68  3.000
 2P1  S7   C5   C4   119.25  3.000
 2P1  H4   C6   C5   121.25  3.000
 2P1  H4   C6   C1   119.90  3.000
 2P1  C5   C6   C1   118.84  3.000
 2P1  C10  S7   O9   108.36  3.000
 2P1  C10  S7   O8   108.38  3.000
 2P1  O9   S7   O8   119.95  3.000
 2P1  O8   S7   C5   107.66  3.000
 2P1  C10  S7   C5   103.44  3.000
 2P1  O9   S7   C5   107.82  3.000
 2P1  C15  C10  C11  121.29  3.000
 2P1  C15  C10  S7   119.51  3.000
 2P1  C11  C10  S7   119.20  3.000
 2P1  H5   C11  C12  119.77  3.000
 2P1  H5   C11  C10  121.19  3.000
 2P1  C12  C11  C10  119.04  3.000
 2P1  H6   C12  C13  120.21  3.000
 2P1  H6   C12  C11  119.06  3.000
 2P1  C13  C12  C11  120.72  3.000
 2P1  C16  C13  C14  120.31  3.000
 2P1  C14  C13  C12  119.16  3.000
 2P1  C16  C13  C12  120.53  3.000
 2P1  H7   C14  C15  119.19  3.000
 2P1  H7   C14  C13  119.88  3.000
 2P1  C15  C14  C13  120.93  3.000
 2P1  H8   C15  C14  119.79  3.000
 2P1  H8   C15  C10  121.35  3.000
 2P1  C14  C15  C10  118.86  3.000
 2P1  H10  C16  H9   106.96  3.000
 2P1  H10  C16  N17  108.53  3.000
 2P1  H9   C16  N17  108.96  3.000
 2P1  H10  C16  C13  109.97  3.000
 2P1  H9   C16  C13  109.71  3.000
 2P1  N17  C16  C13  112.55  3.000
 2P1  H11  N17  C18  119.76  3.000
 2P1  H11  N17  C16  116.45  3.000
 2P1  C18  N17  C16  123.69  3.000
 2P1  C20  C18  O19  120.80  3.000
 2P1  O19  C18  N17  123.03  3.000
 2P1  C20  C18  N17  116.17  3.000
 2P1  C29  C20  C21  119.19  3.000
 2P1  C29  C20  C18  122.48  3.000
 2P1  C21  C20  C18  118.31  3.000
 2P1  H12  C21  C22  121.67  3.000
 2P1  H12  C21  C20  121.39  3.000
 2P1  C22  C21  C20  116.93  3.000
 2P1  C27  C22  C23  104.11  3.000
 2P1  C27  C22  C21  118.97  3.000
 2P1  C23  C22  C21  136.92  3.000
 2P1  H13  C23  N24  122.34  3.000
 2P1  H13  C23  C22  132.65  3.000
 2P1  N24  C23  C22  105.01  3.000
 2P1  H14  N24  N25  118.76  3.000
 2P1  H14  N24  C23  125.32  3.000
 2P1  N25  N24  C23  115.91  3.000
 2P1  C27  N25  N24  103.48  3.000
 2P1  N28  C27  N25  124.52  3.000
 2P1  N28  C27  C22  124.00  3.000
 2P1  N25  C27  C22  111.48  3.000
 2P1  C29  N28  C27  115.46  3.000
 2P1  H15  C29  N28  115.39  3.000
 2P1  H15  C29  C20  119.16  3.000
 2P1  N28  C29  C20  125.43  3.000
 2P1  F33  C30  F32  106.59  3.000
 2P1  F33  C30  F31  107.24  3.000
 2P1  F32  C30  F31  107.26  3.000
 2P1  F33  C30  C3   111.43  3.000
 2P1  F31  C30  C3   112.58  3.000
 2P1  F32  C30  C3   111.42  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
 2P1  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 2P1  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 2P1  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 2P1  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 2P1  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 2P1  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 2P1  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 2P1  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 2P1  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 2P1  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 2P1  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 2P1  CONST_12  C15  C10  C11  C12     0.00   0.0  0
 2P1  CONST_13  C23  C22  C21  C20   180.00   0.0  0
 2P1  CONST_14  C27  C22  C21  C20     0.00   0.0  0
 2P1  CONST_15  C27  N28  C29  C20     0.00   0.0  0
 2P1  CONST_16  N24  C23  C22  C21   180.00   0.0  0
 2P1  CONST_17  N25  C27  C22  C21   180.00   0.0  0
 2P1  CONST_18  N28  C27  C22  C21     0.00   0.0  0
 2P1  CONST_19  N28  C29  C20  C21     0.00   0.0  0
 2P1  CONST_20  N25  N24  C23  C22     0.00   0.0  0
 2P1  CONST_21  N24  N25  C27  C22     0.00   0.0  0
 2P1  CONST_22  C29  N28  C27  C22     0.00   0.0  0
 2P1  CONST_23  C29  C20  C21  C22     0.00   0.0  0
 2P1  CONST_24  C27  N25  N24  C23     0.00   0.0  0
 2P1  CONST_25  N25  C27  C22  C23     0.00   0.0  0
 2P1  CONST_26  N28  C27  C22  C23   180.00   0.0  0
 2P1  CONST_27  N28  C27  N25  N24   180.00   0.0  0
 2P1  CONST_28  C27  C22  C23  N24     0.00   0.0  0
 2P1  CONST_29  C29  N28  C27  N25   180.00   0.0  0
 2P1  CONST_30  S7   C5   C6   C1    180.00   0.0  0
 2P1  CONST_31  C30  C3   C2   C1    180.00   0.0  0
 2P1  CONST_32  S7   C5   C4   C3    180.00   0.0  0
 2P1  CONST_33  C30  C3   C4   C5    180.00   0.0  0
 2P1  CONST_34  C12  C11  C10  S7    180.00   0.0  0
 2P1  CONST_35  C14  C15  C10  S7    180.00   0.0  0
 2P1  CONST_36  C16  C13  C12  C11   180.00   0.0  0
 2P1  CONST_37  C16  C13  C14  C15   180.00   0.0  0
 2P1  CONST_38  C22  C21  C20  C18   180.00   0.0  0
 2P1  CONST_39  N28  C29  C20  C18   180.00   0.0  0
 2P1  CONST_40  H3   C4   C3   C2    180.00   0.0  0
 2P1  CONST_41  H4   C6   C1   C2    180.00   0.0  0
 2P1  CONST_42  H1   C1   C2   C3    180.00   0.0  0
 2P1  CONST_43  H2   C2   C3   C4    180.00   0.0  0
 2P1  CONST_44  H6   C12  C11  C10   180.00   0.0  0
 2P1  CONST_45  H7   C14  C15  C10   180.00   0.0  0
 2P1  CONST_46  H8   C15  C10  C11   180.00   0.0  0
 2P1  CONST_47  H5   C11  C12  C13   180.00   0.0  0
 2P1  CONST_48  H13  C23  C22  C21     0.00   0.0  0
 2P1  CONST_49  H15  C29  C20  C21   180.00   0.0  0
 2P1  CONST_50  H14  N24  C23  C22   180.00   0.0  0
 2P1  CONST_51  H12  C21  C22  C23     0.00   0.0  0
 2P1  CONST_52  C20  C18  N17  C16   180.00   0.0  0
 2P1  CONST_53  H11  N17  C18  C20     0.00   0.0  0
 2P1  CONST_54  O19  C18  N17  C16     0.00   0.0  0
 2P1  Var_01    C10  S7   C5   C4     97.68  30.0  2
 2P1  Var_02    C11  C10  S7   C5    -85.06  30.0  2
 2P1  Var_03    F32  C30  C3   C2    121.20  30.0  3
 2P1  Var_04    N17  C16  C13  C12    56.17  30.0  2
 2P1  Var_05    C21  C20  C18  N17   155.70  30.0  2
 2P1  Var_06    C18  N17  C16  C13  -107.48  30.0  1

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
 2P1  plan-1  C1   0.020
 2P1  plan-1  C2   0.020
 2P1  plan-1  C3   0.020
 2P1  plan-1  C4   0.020
 2P1  plan-1  C5   0.020
 2P1  plan-1  C6   0.020
 2P1  plan-1  S7   0.020
 2P1  plan-1  C30  0.020
 2P1  plan-1  H1   0.020
 2P1  plan-1  H2   0.020
 2P1  plan-1  H3   0.020
 2P1  plan-1  H4   0.020
 2P1  plan-2  S7   0.020
 2P1  plan-2  C10  0.020
 2P1  plan-2  C11  0.020
 2P1  plan-2  C12  0.020
 2P1  plan-2  C13  0.020
 2P1  plan-2  C14  0.020
 2P1  plan-2  C15  0.020
 2P1  plan-2  C16  0.020
 2P1  plan-2  H5   0.020
 2P1  plan-2  H6   0.020
 2P1  plan-2  H7   0.020
 2P1  plan-2  H8   0.020
 2P1  plan-3  C18  0.020
 2P1  plan-3  C20  0.020
 2P1  plan-3  C21  0.020
 2P1  plan-3  C22  0.020
 2P1  plan-3  C23  0.020
 2P1  plan-3  N24  0.020
 2P1  plan-3  N25  0.020
 2P1  plan-3  C27  0.020
 2P1  plan-3  N28  0.020
 2P1  plan-3  C29  0.020
 2P1  plan-3  H12  0.020
 2P1  plan-3  H13  0.020
 2P1  plan-3  H14  0.020
 2P1  plan-3  H15  0.020
 2P1  plan-4  C16  0.020
 2P1  plan-4  N17  0.020
 2P1  plan-4  C18  0.020
 2P1  plan-4  O19  0.020
 2P1  plan-4  C20  0.020
 2P1  plan-4  H11  0.020

