# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:11:45 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1
#
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
 KMG  KMG  N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide  ligand  35  18  .  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_KMG
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
 KMG  C01  C  CH3   0  -0.736   3.7538   1.6546   1.9834
 KMG  C02  C  CR5   0   0.376   3.5725   0.9682   0.6802
 KMG  C05  C  CR56  0   0.243   2.9758  -0.2379  -1.0983
 KMG  C06  C  CR56  0  -0.133   2.5678   0.1180   0.2162
 KMG  C07  C  CR16  0  -0.374   1.3637  -0.3705   0.7601
 KMG  C08  C  CR6   0   0.257   0.6149  -1.2243  -0.0045
 KMG  C11  C  CH2   0  -0.610  -2.2038   0.4310   0.4272
 KMG  C12  C  CH2   0  -0.425  -3.5233   1.0269  -0.0446
 KMG  C13  C  CH2   0  -0.421  -3.6133   2.5065   0.3163
 KMG  C14  C  CH3   0  -0.665  -4.9253   3.1266  -0.1410
 KMG  C17  C  CR16  0  -0.263   1.0330  -1.6038  -1.3148
 KMG  C18  C  CR16  0  -0.298   2.1815  -1.1190  -1.8693
 KMG  N03  N  NR15  0  -0.459   4.4407   1.0452  -0.3335
 KMG  N04  N  N     0  -0.316   4.1320   0.3437  -1.4195
 KMG  N09  N  NC1   0  -0.805  -0.5715  -1.8065   0.5215
 KMG  O15  O  OS    0  -0.670  -3.0394  -2.0632   0.7170
 KMG  O16  O  OS    0  -0.660  -2.0364  -1.3810  -1.4808
 KMG  S10  S  S     0   1.332  -2.0561  -1.2930  -0.0290
 KMG  H1   H  HCH3  0   0.265   4.2597   1.0092   2.7036
 KMG  H2   H  HCH3  0   0.263   4.3438   2.5645   1.8802
 KMG  H3   H  HCH3  0   0.260   2.7882   1.9259   2.4072
 KMG  H4   H  HCR6  0   0.265   1.0446  -0.0890   1.7571
 KMG  H5   H  HCH2  0   0.293  -1.3509   0.9497  -0.0155
 KMG  H6   H  HCH2  0   0.297  -2.1074   0.4761   1.5138
 KMG  H7   H  HCH2  0   0.244  -3.6163   0.9099  -1.1266
 KMG  H8   H  HCH2  0   0.244  -4.3572   0.4878   0.4112
 KMG  H9   H  HCH2  0   0.225  -3.5062   2.6243   1.3981
 KMG  H10  H  HCH2  0   0.225  -2.7736   3.0407  -0.1369
 KMG  H11  H  HCH3  0   0.221  -5.0456   3.0431  -1.2223
 KMG  H12  H  HCH3  0   0.221  -5.7791   2.6334   0.3261
 KMG  H13  H  HCH3  0   0.233  -4.9730   4.1851   0.1156
 KMG  H14  H  HCR6  0   0.265   0.4249  -2.3048  -1.8684
 KMG  H15  H  HCR6  0   0.261   2.4854  -1.4149  -2.8648
 KMG  H16  H  HNR5  0   0.425   5.2935   1.5861  -0.3316
 KMG  H17  H  HNC1  0   0.419  -0.5726  -1.9043   1.5319

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
 KMG  N04  N03  aromatic  1.329  0.020  1.329
 KMG  N04  C05  aromatic  1.334  0.020  1.334
 KMG  C18  C05  aromatic  1.415  0.020  1.415
 KMG  C18  C17  aromatic  1.364  0.020  1.364
 KMG  N03  C02  aromatic  1.337  0.020  1.337
 KMG  C05  C06  aromatic  1.422  0.020  1.422
 KMG  C17  C08  aromatic  1.427  0.020  1.427
 KMG  C02  C06  aromatic  1.396  0.020  1.396
 KMG  C02  C01  single    1.484  0.020  1.484
 KMG  C06  C07  aromatic  1.409  0.020  1.409
 KMG  C08  C07  aromatic  1.369  0.020  1.369
 KMG  C08  N09  single    1.422  0.020  1.422
 KMG  N09  S10  single    1.665  0.020  1.665
 KMG  O16  S10  double    1.455  0.020  1.455
 KMG  S10  O15  double    1.455  0.020  1.455
 KMG  S10  C11  single    1.789  0.020  1.789
 KMG  C11  C12  single    1.523  0.020  1.523
 KMG  C12  C13  single    1.526  0.020  1.526
 KMG  C13  C14  single    1.522  0.020  1.522
 KMG  C01  H1   single    0.970  0.020  1.090
 KMG  C01  H2   single    0.970  0.020  1.090
 KMG  C01  H3   single    0.970  0.020  1.090
 KMG  C07  H4   single    0.930  0.020  1.080
 KMG  C11  H5   single    0.970  0.020  1.090
 KMG  C11  H6   single    0.970  0.020  1.090
 KMG  C12  H7   single    0.970  0.020  1.090
 KMG  C12  H8   single    0.970  0.020  1.090
 KMG  C13  H9   single    0.970  0.020  1.090
 KMG  C13  H10  single    0.970  0.020  1.090
 KMG  C14  H11  single    0.970  0.020  1.090
 KMG  C14  H12  single    0.970  0.020  1.090
 KMG  C14  H13  single    0.970  0.020  1.090
 KMG  C17  H14  single    0.930  0.020  1.080
 KMG  C18  H15  single    0.930  0.020  1.080
 KMG  N03  H16  single    0.860  0.020  1.020
 KMG  N09  H17  single    0.890  0.020  1.040

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
 KMG  H3   C01  H2   108.01  3.000
 KMG  H3   C01  H1   107.56  3.000
 KMG  H2   C01  H1   107.78  3.000
 KMG  H3   C01  C02  110.40  3.000
 KMG  H2   C01  C02  111.67  3.000
 KMG  H1   C01  C02  111.26  3.000
 KMG  N03  C02  C06  104.51  3.000
 KMG  C06  C02  C01  131.43  3.000
 KMG  N03  C02  C01  124.05  3.000
 KMG  N04  C05  C18  128.84  3.000
 KMG  C18  C05  C06  119.91  3.000
 KMG  N04  C05  C06  111.25  3.000
 KMG  C07  C06  C05  121.03  3.000
 KMG  C07  C06  C02  134.29  3.000
 KMG  C05  C06  C02  104.67  3.000
 KMG  H4   C07  C08  120.97  3.000
 KMG  H4   C07  C06  121.11  3.000
 KMG  C08  C07  C06  117.92  3.000
 KMG  N09  C08  C17  118.37  3.000
 KMG  N09  C08  C07  120.33  3.000
 KMG  C17  C08  C07  121.23  3.000
 KMG  H6   C11  H5   108.36  3.000
 KMG  H6   C11  S10  106.63  3.000
 KMG  H5   C11  S10  106.85  3.000
 KMG  H6   C11  C12  111.63  3.000
 KMG  H5   C11  C12  111.42  3.000
 KMG  S10  C11  C12  111.69  3.000
 KMG  H8   C12  H7   107.18  3.000
 KMG  H8   C12  C13  109.56  3.000
 KMG  H7   C12  C13  109.46  3.000
 KMG  H8   C12  C11  109.82  3.000
 KMG  H7   C12  C11  109.80  3.000
 KMG  C13  C12  C11  110.94  3.000
 KMG  H10  C13  H9   106.39  3.000
 KMG  H10  C13  C14  109.78  3.000
 KMG  H9   C13  C14  109.74  3.000
 KMG  H10  C13  C12  109.30  3.000
 KMG  H9   C13  C12  109.44  3.000
 KMG  C14  C13  C12  112.03  3.000
 KMG  H13  C14  H12  107.70  3.000
 KMG  H13  C14  H11  107.62  3.000
 KMG  H12  C14  H11  107.65  3.000
 KMG  H13  C14  C13  111.27  3.000
 KMG  H12  C14  C13  111.22  3.000
 KMG  H11  C14  C13  111.21  3.000
 KMG  H14  C17  C18  119.74  3.000
 KMG  H14  C17  C08  118.56  3.000
 KMG  C18  C17  C08  121.70  3.000
 KMG  H15  C18  C17  120.87  3.000
 KMG  H15  C18  C05  120.93  3.000
 KMG  C17  C18  C05  118.19  3.000
 KMG  H16  N03  N04  118.70  3.000
 KMG  H16  N03  C02  125.30  3.000
 KMG  N04  N03  C02  116.00  3.000
 KMG  N03  N04  C05  103.57  3.000
 KMG  H17  N09  S10  110.97  3.000
 KMG  H17  N09  C08  114.11  3.000
 KMG  S10  N09  C08  119.69  3.000
 KMG  O16  S10  O15  119.27  3.000
 KMG  O15  S10  N09  105.66  3.000
 KMG  O16  S10  N09  107.41  3.000
 KMG  O15  S10  C11  108.88  3.000
 KMG  O16  S10  C11  108.29  3.000
 KMG  N09  S10  C11  106.65  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
 KMG  CONST_01  C05  N04  N03  C02     0.00   0.0  0
 KMG  CONST_02  N04  C05  C06  C02     0.00   0.0  0
 KMG  CONST_03  C18  C05  C06  C02   180.00   0.0  0
 KMG  CONST_04  C08  C07  C06  C02   180.00   0.0  0
 KMG  CONST_05  C08  C17  C18  C05     0.00   0.0  0
 KMG  CONST_06  N03  C02  C06  C05     0.00   0.0  0
 KMG  CONST_07  C08  C07  C06  C05     0.00   0.0  0
 KMG  CONST_08  N03  N04  C05  C06     0.00   0.0  0
 KMG  CONST_09  C17  C18  C05  C06     0.00   0.0  0
 KMG  CONST_10  N04  N03  C02  C06     0.00   0.0  0
 KMG  CONST_11  C17  C08  C07  C06     0.00   0.0  0
 KMG  CONST_12  N04  C05  C06  C07   180.00   0.0  0
 KMG  CONST_13  C18  C05  C06  C07     0.00   0.0  0
 KMG  CONST_14  N03  C02  C06  C07   180.00   0.0  0
 KMG  CONST_15  C18  C17  C08  C07     0.00   0.0  0
 KMG  CONST_16  N04  C05  C18  C17   180.00   0.0  0
 KMG  CONST_17  N03  N04  C05  C18   180.00   0.0  0
 KMG  CONST_18  N04  N03  C02  C01   180.00   0.0  0
 KMG  CONST_19  C05  C06  C02  C01   180.00   0.0  0
 KMG  CONST_20  C07  C06  C02  C01     0.00   0.0  0
 KMG  CONST_21  N09  C08  C07  C06   180.00   0.0  0
 KMG  CONST_22  N09  C08  C17  C18   180.00   0.0  0
 KMG  CONST_23  H4   C07  C06  C02     0.00   0.0  0
 KMG  CONST_24  H16  N03  N04  C05   180.00   0.0  0
 KMG  CONST_25  H14  C17  C18  C05   180.00   0.0  0
 KMG  CONST_26  H15  C18  C05  C06   180.00   0.0  0
 KMG  Var_01    H1   C01  C02  C06    86.14  30.0  2
 KMG  Var_02    O16  S10  N09  C08    52.56  30.0  3
 KMG  Var_03    C14  C13  C12  C11  -179.85  30.0  3
 KMG  Var_04    N09  S10  C11  C12   179.11  30.0  1
 KMG  Var_05    S10  C11  C12  C13  -178.30  30.0  2
 KMG  Var_06    H11  C14  C13  C12   -59.57  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
 KMG  plan-1  C01  0.020
 KMG  plan-1  C02  0.020
 KMG  plan-1  C05  0.020
 KMG  plan-1  C06  0.020
 KMG  plan-1  C07  0.020
 KMG  plan-1  C08  0.020
 KMG  plan-1  C17  0.020
 KMG  plan-1  C18  0.020
 KMG  plan-1  N03  0.020
 KMG  plan-1  N04  0.020
 KMG  plan-1  N09  0.020
 KMG  plan-1  H4   0.020
 KMG  plan-1  H14  0.020
 KMG  plan-1  H15  0.020
 KMG  plan-1  H16  0.020
 KMG  plan-2  C08  0.020
 KMG  plan-2  N09  0.020
 KMG  plan-2  S10  0.020
 KMG  plan-2  H17  0.020

