# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:31:00 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12
#
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
 JFX  JFX  4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide  ligand  35  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JFX
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
 JFX  C01  C  CH3   0  -0.741  -3.6705   2.0708  -1.9879
 JFX  C02  C  CR5   0   0.216  -3.6887   1.4341  -0.6444
 JFX  C05  C  CR56  0   0.425  -3.2656   0.1608   1.1515
 JFX  C06  C  CR56  0  -0.100  -2.8388   0.3941  -0.1654
 JFX  C07  C  CR16  0  -0.376  -1.7744  -0.3375  -0.6989
 JFX  C08  C  CR6   0   0.262  -1.1857  -1.3022   0.0910
 JFX  C11  C  CH2   0  -0.608   1.8386  -0.1602  -0.4502
 JFX  C12  C  CH2   0  -0.451   3.2531   0.2130  -0.0289
 JFX  C13  C  CH2   0  -0.493   3.5992   1.6264  -0.4874
 JFX  C14  C  CH2   0   0.005   4.9995   1.9975  -0.0591
 JFX  C18  C  CR16  0  -0.265  -1.6396  -1.5410   1.4075
 JFX  C19  C  CR16  0  -0.296  -2.6680  -0.8141   1.9582
 JFX  F15  F  F     0  -0.382   5.3107   3.2837  -0.5002
 JFX  N03  N  N     0  -0.251  -4.5349   1.7838   0.2926
 JFX  N04  N  NR15  0  -0.552  -4.2827   1.0235   1.3650
 JFX  N09  N  NC1   0  -0.805  -0.1335  -2.1078  -0.4262
 JFX  O16  O  OS    0  -0.669   2.2529  -2.7621  -0.6873
 JFX  O17  O  OS    0  -0.658   1.4476  -1.8673   1.5173
 JFX  S10  S  S     0   1.334   1.4307  -1.8259   0.0637
 JFX  H1   H  HCH3  0   0.249  -3.8351   1.3328  -2.7747
 JFX  H2   H  HCH3  0   0.254  -4.4439   2.8322  -2.0695
 JFX  H3   H  HCH3  0   0.249  -2.7068   2.5426  -2.1862
 JFX  H4   H  HCR6  0   0.269  -1.4242  -0.1596  -1.7090
 JFX  H5   H  HCH2  0   0.298   1.0993   0.5045   0.0007
 JFX  H6   H  HCH2  0   0.300   1.7185  -0.1284  -1.5347
 JFX  H7   H  HCH2  0   0.255   3.3415   0.1445   1.0574
 JFX  H8   H  HCH2  0   0.254   3.9640  -0.4968  -0.4575
 JFX  H9   H  HCH2  0   0.243   3.5210   1.6926  -1.5757
 JFX  H10  H  HCH2  0   0.243   2.8863   2.3390  -0.0644
 JFX  H11  H  HCH2  0   0.206   5.0957   1.9829   1.0285
 JFX  H12  H  HCH2  0   0.205   5.7355   1.3107  -0.4819
 JFX  H13  H  HCR6  0   0.270  -1.1732  -2.3243   1.9881
 JFX  H14  H  HCR6  0   0.275  -3.0051  -1.0040   2.9682
 JFX  H16  H  HNC1  0   0.420  -0.1824  -2.2727  -1.4265
 JFX  H15  H  HNR5  0   0.416  -4.8327   1.1399   2.1996

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
 JFX  N04  N03  aromatic  1.339  0.020  1.339
 JFX  N04  C05  aromatic  1.351  0.020  1.351
 JFX  C19  C05  aromatic  1.399  0.020  1.399
 JFX  C19  C18  aromatic  1.374  0.020  1.374
 JFX  N03  C02  aromatic  1.310  0.020  1.310
 JFX  C05  C06  aromatic  1.404  0.020  1.404
 JFX  C18  C08  aromatic  1.413  0.020  1.413
 JFX  C02  C06  aromatic  1.426  0.020  1.426
 JFX  C02  C01  single    1.487  0.020  1.487
 JFX  C06  C07  aromatic  1.397  0.020  1.397
 JFX  C08  C07  aromatic  1.379  0.020  1.379
 JFX  C08  N09  single    1.423  0.020  1.423
 JFX  N09  S10  single    1.663  0.020  1.663
 JFX  S10  O17  double    1.454  0.020  1.454
 JFX  S10  C11  single    1.790  0.020  1.790
 JFX  S10  O16  double    1.455  0.020  1.455
 JFX  C11  C12  single    1.522  0.020  1.522
 JFX  C12  C13  single    1.526  0.020  1.526
 JFX  C13  C14  single    1.511  0.020  1.511
 JFX  C14  F15  single    1.395  0.020  1.395
 JFX  C01  H1   single    0.970  0.020  1.090
 JFX  C01  H2   single    0.970  0.020  1.090
 JFX  C01  H3   single    0.970  0.020  1.090
 JFX  C07  H4   single    0.930  0.020  1.080
 JFX  C11  H5   single    0.970  0.020  1.090
 JFX  C11  H6   single    0.970  0.020  1.090
 JFX  C12  H7   single    0.970  0.020  1.090
 JFX  C12  H8   single    0.970  0.020  1.090
 JFX  C13  H9   single    0.970  0.020  1.090
 JFX  C13  H10  single    0.970  0.020  1.090
 JFX  C14  H11  single    0.970  0.020  1.090
 JFX  C14  H12  single    0.970  0.020  1.090
 JFX  C18  H13  single    0.930  0.020  1.080
 JFX  C19  H14  single    0.930  0.020  1.080
 JFX  N09  H16  single    0.890  0.020  1.040
 JFX  N04  H15  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
 JFX  H3   C01  H2   108.15  3.000
 JFX  H3   C01  H1   107.14  3.000
 JFX  H2   C01  H1   108.17  3.000
 JFX  H3   C01  C02  111.11  3.000
 JFX  H2   C01  C02  111.01  3.000
 JFX  H1   C01  C02  111.10  3.000
 JFX  N03  C02  C06  109.84  3.000
 JFX  C06  C02  C01  127.48  3.000
 JFX  N03  C02  C01  122.67  3.000
 JFX  N04  C05  C19  132.48  3.000
 JFX  C19  C05  C06  121.78  3.000
 JFX  N04  C05  C06  105.73  3.000
 JFX  C07  C06  C05  120.18  3.000
 JFX  C07  C06  C02  135.04  3.000
 JFX  C05  C06  C02  104.78  3.000
 JFX  H4   C07  C08  120.72  3.000
 JFX  H4   C07  C06  121.06  3.000
 JFX  C08  C07  C06  118.22  3.000
 JFX  N09  C08  C18  118.73  3.000
 JFX  N09  C08  C07  120.25  3.000
 JFX  C18  C08  C07  120.99  3.000
 JFX  H6   C11  H5   108.55  3.000
 JFX  H6   C11  S10  106.69  3.000
 JFX  H5   C11  S10  107.08  3.000
 JFX  H6   C11  C12  111.72  3.000
 JFX  H5   C11  C12  111.45  3.000
 JFX  S10  C11  C12  111.12  3.000
 JFX  H8   C12  H7   107.26  3.000
 JFX  H8   C12  C13  109.67  3.000
 JFX  H7   C12  C13  109.80  3.000
 JFX  H8   C12  C11  109.69  3.000
 JFX  H7   C12  C11  109.58  3.000
 JFX  C13  C12  C11  110.78  3.000
 JFX  H10  C13  H9   107.41  3.000
 JFX  H10  C13  C14  109.55  3.000
 JFX  H9   C13  C14  109.49  3.000
 JFX  H10  C13  C12  109.86  3.000
 JFX  H9   C13  C12  109.82  3.000
 JFX  C14  C13  C12  110.65  3.000
 JFX  H12  C14  H11  108.54  3.000
 JFX  H12  C14  F15  107.88  3.000
 JFX  H11  C14  F15  107.91  3.000
 JFX  H12  C14  C13  111.14  3.000
 JFX  H11  C14  C13  111.15  3.000
 JFX  F15  C14  C13  110.10  3.000
 JFX  H13  C18  C19  119.40  3.000
 JFX  H13  C18  C08  118.97  3.000
 JFX  C19  C18  C08  121.62  3.000
 JFX  H14  C19  C18  120.97  3.000
 JFX  H14  C19  C05  121.84  3.000
 JFX  C18  C19  C05  117.19  3.000
 JFX  N04  N03  C02  107.44  3.000
 JFX  H15  N04  N03  119.72  3.000
 JFX  H15  N04  C05  128.07  3.000
 JFX  N03  N04  C05  112.21  3.000
 JFX  H16  N09  S10  111.29  3.000
 JFX  H16  N09  C08  114.50  3.000
 JFX  S10  N09  C08  119.51  3.000
 JFX  O17  S10  O16  119.41  3.000
 JFX  O16  S10  N09  105.69  3.000
 JFX  O17  S10  N09  107.49  3.000
 JFX  O16  S10  C11  108.77  3.000
 JFX  O17  S10  C11  108.10  3.000
 JFX  N09  S10  C11  106.70  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
 JFX  CONST_01  C05  N04  N03  C02    0.00   0.0  0
 JFX  CONST_02  N04  C05  C06  C02    0.00   0.0  0
 JFX  CONST_03  C19  C05  C06  C02  180.00   0.0  0
 JFX  CONST_04  C08  C07  C06  C02  180.00   0.0  0
 JFX  CONST_05  C08  C18  C19  C05    0.00   0.0  0
 JFX  CONST_06  N03  C02  C06  C05    0.00   0.0  0
 JFX  CONST_07  C08  C07  C06  C05    0.00   0.0  0
 JFX  CONST_08  N03  N04  C05  C06    0.00   0.0  0
 JFX  CONST_09  C18  C19  C05  C06    0.00   0.0  0
 JFX  CONST_10  N04  N03  C02  C06    0.00   0.0  0
 JFX  CONST_11  C18  C08  C07  C06    0.00   0.0  0
 JFX  CONST_12  N04  C05  C06  C07  180.00   0.0  0
 JFX  CONST_13  C19  C05  C06  C07    0.00   0.0  0
 JFX  CONST_14  N03  C02  C06  C07  180.00   0.0  0
 JFX  CONST_15  C19  C18  C08  C07    0.00   0.0  0
 JFX  CONST_16  N04  C05  C19  C18  180.00   0.0  0
 JFX  CONST_17  N03  N04  C05  C19  180.00   0.0  0
 JFX  CONST_18  N04  N03  C02  C01  180.00   0.0  0
 JFX  CONST_19  C05  C06  C02  C01  180.00   0.0  0
 JFX  CONST_20  C07  C06  C02  C01    0.00   0.0  0
 JFX  CONST_21  N09  C08  C07  C06  180.00   0.0  0
 JFX  CONST_22  N09  C08  C18  C19  180.00   0.0  0
 JFX  CONST_23  H15  N04  N03  C02  180.00   0.0  0
 JFX  CONST_24  H4   C07  C06  C02    0.00   0.0  0
 JFX  CONST_25  H13  C18  C19  C05  180.00   0.0  0
 JFX  CONST_26  H14  C19  C05  C06  180.00   0.0  0
 JFX  Var_01    H1   C01  C02  C06   59.10  30.0  2
 JFX  Var_02    O17  S10  N09  C08   54.10  30.0  3
 JFX  Var_03    C14  C13  C12  C11  179.58  30.0  3
 JFX  Var_04    N09  S10  C11  C12  179.09  30.0  1
 JFX  Var_05    F15  C14  C13  C12  179.16  30.0  3
 JFX  Var_06    S10  C11  C12  C13  179.22  30.0  2

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
 JFX  plan-1  C01  0.020
 JFX  plan-1  C02  0.020
 JFX  plan-1  C05  0.020
 JFX  plan-1  C06  0.020
 JFX  plan-1  C07  0.020
 JFX  plan-1  C08  0.020
 JFX  plan-1  C18  0.020
 JFX  plan-1  C19  0.020
 JFX  plan-1  N03  0.020
 JFX  plan-1  N04  0.020
 JFX  plan-1  N09  0.020
 JFX  plan-1  H4   0.020
 JFX  plan-1  H13  0.020
 JFX  plan-1  H14  0.020
 JFX  plan-1  H15  0.020
 JFX  plan-2  C08  0.020
 JFX  plan-2  N09  0.020
 JFX  plan-2  S10  0.020
 JFX  plan-2  H16  0.020

