# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:38:11 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F
#
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
 B0R  B0R  2,6-difluoro-N-(3-methoxy-2H-pyrazolo[3,4-b]pyridin-5-yl)-3-[(propylsulfonyl)amino]benzamide  ligand  46  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B0R
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
 B0R  C1    C  CR56  0  -0.220   4.7791   0.2416   0.2459
 B0R  C2    C  CR56  0   0.377   5.1136  -1.0084   0.8362
 B0R  N3    N  N     0  -0.424   4.2885  -2.0790   0.8229
 B0R  C4    C  CR16  0  -0.081   3.1414  -1.8990   0.2349
 B0R  C5    C  CR6   0   0.224   2.7050  -0.6794  -0.3632
 B0R  C6    C  CR16  0  -0.211   3.5289   0.4129  -0.3624
 B0R  C7    C  CR5   0   0.600   5.9045   1.0313   0.4858
 B0R  N8    N  NR15  0  -0.481   6.7596   0.2501   1.1505
 B0R  N9    N  N     0  -0.330   6.3185  -1.0010   1.3843
 B0R  N10   N  NH1   0  -0.725   1.4320  -0.6402  -0.9714
 B0R  C11   C  C     0   0.521   0.2961  -0.8626  -0.2836
 B0R  C12   C  CR6   0  -0.481  -0.9486  -0.8567  -1.1199
 B0R  O13   O  O     0  -0.438   0.2509  -1.0637   0.9137
 B0R  C14   C  CR6   0   0.593  -1.9615   0.0544  -0.8748
 B0R  C15   C  CR6   0   0.105  -3.1599   0.0511  -1.5749
 B0R  C16   C  CR16  0  -0.238  -3.3446  -0.9245  -2.5488
 B0R  C17   C  CR16  0  -0.430  -2.3695  -1.8724  -2.8041
 B0R  C18   C  CR6   0   0.597  -1.1902  -1.8177  -2.0886
 B0R  F19   F  F     0  -0.291  -0.2446  -2.7313  -2.3208
 B0R  F20   F  F     0  -0.284  -1.7663   0.9879   0.0576
 B0R  N21   N  NC1   0  -0.808  -4.1584   1.0147  -1.3248
 B0R  S22   S  S     0   1.335  -5.4855   0.6032  -0.4031
 B0R  C23   C  CH2   0  -0.602  -4.9046   0.4387   1.2807
 B0R  C24   C  CH2   0  -0.437  -6.0265   0.0126   2.2191
 B0R  C25   C  CH3   0  -0.662  -5.5146  -0.1149   3.6475
 B0R  O26   O  OS    0  -0.660  -6.3871   1.7395  -0.4814
 B0R  O27   O  OS    0  -0.654  -5.9254  -0.7027  -0.8648
 B0R  O28   O  O2    0  -0.442   6.0930   2.2881   0.1374
 B0R  C29   C  CH3   0  -0.457   7.3289   2.9043   0.4935
 B0R  H4    H  HCR6  0   0.272   2.4756  -2.7554   0.1926
 B0R  H6    H  HCR6  0   0.282   3.2244   1.3515  -0.8085
 B0R  HN10  H  HNH1  0   0.423   1.3734  -0.3834  -1.9456
 B0R  H16   H  HCR6  0   0.297  -4.2631  -0.9324  -3.1178
 B0R  H17   H  HCR6  0   0.299  -2.5179  -2.6365  -3.5545
 B0R  HN21  H  HNC1  0   0.426  -3.8440   1.9664  -1.1671
 B0R  H23   H  HCH2  0   0.290  -4.1002  -0.2994   1.2693
 B0R  H23A  H  HCH2  0   0.300  -4.4867   1.4062   1.5639
 B0R  H24   H  HCH2  0   0.249  -6.8371   0.7425   2.1824
 B0R  H24A  H  HCH2  0   0.249  -6.4372  -0.9427   1.8889
 B0R  H25   H  HCH3  0   0.243  -6.3184  -0.4306   4.3120
 B0R  H25A  H  HCH3  0   0.229  -4.7142  -0.8523   3.7195
 B0R  H25B  H  HCH3  0   0.230  -5.1295   0.8356   4.0182
 B0R  H29   H  HCH3  0   0.249   8.1743   2.3919   0.0302
 B0R  H29A  H  HCH3  0   0.275   7.2819   3.9216   0.1185
 B0R  H29B  H  HCH3  0   0.249   7.4609   2.9298   1.5770
 B0R  HN8   H  HNR5  0   0.443   7.6778   0.5025   1.4860

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
 B0R  C7   C1    aromatic  1.396  0.020  1.396
 B0R  C1   C6    aromatic  1.401  0.020  1.401
 B0R  C1   C2    aromatic  1.422  0.020  1.422
 B0R  N9   C2    aromatic  1.324  0.020  1.324
 B0R  C2   N3    aromatic  1.352  0.020  1.352
 B0R  N3   C4    aromatic  1.302  0.020  1.302
 B0R  C5   C4    aromatic  1.427  0.020  1.427
 B0R  C4   H4    single    0.930  0.020  1.080
 B0R  C6   C5    aromatic  1.368  0.020  1.368
 B0R  C5   N10   single    1.411  0.020  1.411
 B0R  C6   H6    single    0.930  0.020  1.080
 B0R  O28  C7    single    1.318  0.020  1.318
 B0R  N8   C7    aromatic  1.335  0.020  1.335
 B0R  N8   N9    aromatic  1.347  0.020  1.347
 B0R  N10  C11   single    1.346  0.020  1.346
 B0R  N10  HN10  single    0.860  0.020  1.020
 B0R  C12  C11   single    1.500  0.020  1.500
 B0R  C11  O13   double    1.215  0.020  1.215
 B0R  C18  C12   aromatic  1.386  0.020  1.386
 B0R  C12  C14   aromatic  1.384  0.020  1.384
 B0R  C14  C15   aromatic  1.388  0.020  1.388
 B0R  C14  F20   single    1.334  0.020  1.334
 B0R  C16  C15   aromatic  1.391  0.020  1.391
 B0R  C15  N21   single    1.410  0.020  1.410
 B0R  C17  C16   aromatic  1.384  0.020  1.384
 B0R  C16  H16   single    0.930  0.020  1.080
 B0R  C18  C17   aromatic  1.380  0.020  1.380
 B0R  C17  H17   single    0.930  0.020  1.080
 B0R  F19  C18   single    1.335  0.020  1.335
 B0R  N21  S22   single    1.667  0.020  1.667
 B0R  N21  HN21  single    0.890  0.020  1.040
 B0R  O26  S22   double    1.453  0.020  1.453
 B0R  C23  S22   single    1.789  0.020  1.789
 B0R  S22  O27   double    1.453  0.020  1.453
 B0R  C23  C24   single    1.523  0.020  1.523
 B0R  C23  H23   single    0.970  0.020  1.090
 B0R  C23  H23A  single    0.970  0.020  1.090
 B0R  C24  C25   single    1.523  0.020  1.523
 B0R  C24  H24   single    0.970  0.020  1.090
 B0R  C24  H24A  single    0.970  0.020  1.090
 B0R  C25  H25   single    0.970  0.020  1.090
 B0R  C25  H25A  single    0.970  0.020  1.090
 B0R  C25  H25B  single    0.970  0.020  1.090
 B0R  O28  C29   single    1.426  0.020  1.426
 B0R  C29  H29   single    0.970  0.020  1.090
 B0R  C29  H29A  single    0.970  0.020  1.090
 B0R  C29  H29B  single    0.970  0.020  1.090
 B0R  N8   HN8   single    0.860  0.020  1.020

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
 B0R  C7    C1   C6    136.48  3.000
 B0R  C6    C1   C2    119.84  3.000
 B0R  C7    C1   C2    103.67  3.000
 B0R  N9    C2   N3    124.34  3.000
 B0R  N3    C2   C1    123.26  3.000
 B0R  N9    C2   C1    112.39  3.000
 B0R  C4    N3   C2    115.65  3.000
 B0R  H4    C4   C5    118.06  3.000
 B0R  H4    C4   N3    116.68  3.000
 B0R  C5    C4   N3    125.25  3.000
 B0R  N10   C5   C6    121.41  3.000
 B0R  N10   C5   C4    118.71  3.000
 B0R  C6    C5   C4    119.87  3.000
 B0R  H6    C6   C5    121.49  3.000
 B0R  H6    C6   C1    122.40  3.000
 B0R  C5    C6   C1    116.11  3.000
 B0R  O28   C7   N8    126.72  3.000
 B0R  N8    C7   C1    105.72  3.000
 B0R  O28   C7   C1    127.56  3.000
 B0R  HN8   N8   N9    118.18  3.000
 B0R  HN8   N8   C7    126.98  3.000
 B0R  N9    N8   C7    114.84  3.000
 B0R  N8    N9   C2    103.38  3.000
 B0R  HN10  N10  C11   119.09  3.000
 B0R  HN10  N10  C5    118.39  3.000
 B0R  C11   N10  C5    122.42  3.000
 B0R  O13   C11  C12   121.29  3.000
 B0R  O13   C11  N10   124.21  3.000
 B0R  C12   C11  N10   114.50  3.000
 B0R  C18   C12  C14   116.91  3.000
 B0R  C14   C12  C11   120.74  3.000
 B0R  C18   C12  C11   122.13  3.000
 B0R  F20   C14  C15   118.73  3.000
 B0R  F20   C14  C12   118.51  3.000
 B0R  C15   C14  C12   122.74  3.000
 B0R  N21   C15  C16   120.63  3.000
 B0R  N21   C15  C14   121.35  3.000
 B0R  C16   C15  C14   118.01  3.000
 B0R  H16   C16  C17   119.79  3.000
 B0R  H16   C16  C15   119.13  3.000
 B0R  C17   C16  C15   121.08  3.000
 B0R  H17   C17  C18   120.33  3.000
 B0R  H17   C17  C16   121.03  3.000
 B0R  C18   C17  C16   118.64  3.000
 B0R  F19   C18  C17   119.19  3.000
 B0R  F19   C18  C12   118.20  3.000
 B0R  C17   C18  C12   122.60  3.000
 B0R  HN21  N21  S22   113.10  3.000
 B0R  HN21  N21  C15   116.69  3.000
 B0R  S22   N21  C15   119.54  3.000
 B0R  O27   S22  O26   119.87  3.000
 B0R  O27   S22  C23   108.34  3.000
 B0R  O26   S22  C23   108.92  3.000
 B0R  O27   S22  N21   106.68  3.000
 B0R  C23   S22  N21   106.53  3.000
 B0R  O26   S22  N21   105.73  3.000
 B0R  H23A  C23  H23   108.66  3.000
 B0R  H23A  C23  C24   111.72  3.000
 B0R  H23   C23  C24   111.09  3.000
 B0R  H23A  C23  S22   106.69  3.000
 B0R  H23   C23  S22   106.96  3.000
 B0R  C24   C23  S22   111.49  3.000
 B0R  H24A  C24  H24   107.21  3.000
 B0R  H24A  C24  C25   109.70  3.000
 B0R  H24   C24  C25   109.71  3.000
 B0R  H24A  C24  C23   109.62  3.000
 B0R  H24   C24  C23   109.83  3.000
 B0R  C25   C24  C23   110.71  3.000
 B0R  H25B  C25  H25A  107.92  3.000
 B0R  H25B  C25  H25   107.80  3.000
 B0R  H25A  C25  H25   107.77  3.000
 B0R  H25B  C25  C24   111.39  3.000
 B0R  H25A  C25  C24   111.42  3.000
 B0R  H25   C25  C24   110.38  3.000
 B0R  C29   O28  C7    118.04  3.000
 B0R  H29B  C29  H29A  109.04  3.000
 B0R  H29B  C29  H29   109.79  3.000
 B0R  H29A  C29  H29   109.08  3.000
 B0R  H29B  C29  O28   111.26  3.000
 B0R  H29A  C29  O28   106.33  3.000
 B0R  H29   C29  O28   111.24  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
 B0R  CONST_01  N9   N8   C7   C1      0.00   0.0  0
 B0R  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 B0R  CONST_03  N8   N9   C2   C1      0.00   0.0  0
 B0R  CONST_04  C4   N3   C2   C1      0.00   0.0  0
 B0R  CONST_05  N8   C7   C1   C2      0.00   0.0  0
 B0R  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 B0R  CONST_07  C7   N8   N9   C2      0.00   0.0  0
 B0R  CONST_08  C5   C4   N3   C2      0.00   0.0  0
 B0R  CONST_09  C7   C1   C2   N3    180.00   0.0  0
 B0R  CONST_10  C6   C1   C2   N3      0.00   0.0  0
 B0R  CONST_11  N8   N9   C2   N3    180.00   0.0  0
 B0R  CONST_12  C6   C5   C4   N3      0.00   0.0  0
 B0R  CONST_13  N9   C2   N3   C4    180.00   0.0  0
 B0R  CONST_14  C7   C1   C6   C5    180.00   0.0  0
 B0R  CONST_15  N8   C7   C1   C6    180.00   0.0  0
 B0R  CONST_16  N9   C2   C1   C6    180.00   0.0  0
 B0R  CONST_17  N9   C2   C1   C7      0.00   0.0  0
 B0R  CONST_18  C16  C17  C18  C12     0.00   0.0  0
 B0R  CONST_19  C16  C15  C14  C12     0.00   0.0  0
 B0R  CONST_20  C17  C18  C12  C14     0.00   0.0  0
 B0R  CONST_21  C17  C16  C15  C14     0.00   0.0  0
 B0R  CONST_22  C18  C12  C14  C15     0.00   0.0  0
 B0R  CONST_23  C18  C17  C16  C15     0.00   0.0  0
 B0R  CONST_24  N10  C5   C6   C1    180.00   0.0  0
 B0R  CONST_25  O28  C7   C1   C2    180.00   0.0  0
 B0R  CONST_26  N10  C5   C4   N3    180.00   0.0  0
 B0R  CONST_27  O28  C7   C1   C6      0.00   0.0  0
 B0R  CONST_28  O28  C7   N8   N9    180.00   0.0  0
 B0R  CONST_29  C17  C18  C12  C11   180.00   0.0  0
 B0R  CONST_30  C15  C14  C12  C11   180.00   0.0  0
 B0R  CONST_31  N21  C15  C14  C12   180.00   0.0  0
 B0R  CONST_32  F19  C18  C12  C14   180.00   0.0  0
 B0R  CONST_33  F20  C14  C15  C16   180.00   0.0  0
 B0R  CONST_34  F19  C18  C17  C16   180.00   0.0  0
 B0R  CONST_35  N21  C15  C16  C17   180.00   0.0  0
 B0R  CONST_36  F20  C14  C12  C18   180.00   0.0  0
 B0R  CONST_37  HN8  N8   C7   C1    180.00   0.0  0
 B0R  CONST_38  H6   C6   C1   C2    180.00   0.0  0
 B0R  CONST_39  H4   C4   N3   C2    180.00   0.0  0
 B0R  CONST_40  H17  C17  C18  C12   180.00   0.0  0
 B0R  CONST_41  H16  C16  C15  C14   180.00   0.0  0
 B0R  CONST_42  C12  C11  N10  C5    180.00   0.0  0
 B0R  CONST_49  O13  C11  N10  C5      0.00   0.0  0
 B0R  Var_01    C18  C12  C11  N10    65.79  30.0  2
 B0R  Var_02    O26  S22  N21  C15  -172.82  30.0  3
 B0R  Var_03    H29  C29  O28  C7     61.31  30.0  3
 B0R  Var_04    C24  C23  S22  N21  -177.97  30.0  1
 B0R  Var_05    C25  C24  C23  S22  -179.70  30.0  3
 B0R  Var_06    H25  C25  C24  C23  -179.37  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
 B0R  plan-1  C11   0.020
 B0R  plan-1  C12   0.020
 B0R  plan-1  C14   0.020
 B0R  plan-1  C15   0.020
 B0R  plan-1  C16   0.020
 B0R  plan-1  C17   0.020
 B0R  plan-1  C18   0.020
 B0R  plan-1  F19   0.020
 B0R  plan-1  F20   0.020
 B0R  plan-1  N21   0.020
 B0R  plan-1  H16   0.020
 B0R  plan-1  H17   0.020
 B0R  plan-2  C1    0.020
 B0R  plan-2  C2    0.020
 B0R  plan-2  N3    0.020
 B0R  plan-2  C4    0.020
 B0R  plan-2  C5    0.020
 B0R  plan-2  C6    0.020
 B0R  plan-2  C7    0.020
 B0R  plan-2  N8    0.020
 B0R  plan-2  N9    0.020
 B0R  plan-2  N10   0.020
 B0R  plan-2  O28   0.020
 B0R  plan-2  H4    0.020
 B0R  plan-2  H6    0.020
 B0R  plan-2  HN8   0.020
 B0R  plan-3  C5    0.020
 B0R  plan-3  N10   0.020
 B0R  plan-3  C11   0.020
 B0R  plan-3  C12   0.020
 B0R  plan-3  O13   0.020
 B0R  plan-3  HN10  0.020
 B0R  plan-4  C15   0.020
 B0R  plan-4  N21   0.020
 B0R  plan-4  S22   0.020
 B0R  plan-4  HN21  0.020

