# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 19 06:13:20 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: ~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[S](=O)(=O)Nc1ccc2[nH]ncc2c1
#
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
 O6Z  O6Z  ~{N}-(1~{H}-indazol-5-yl)butane-1-sulfonamide  ligand  32  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O6Z
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
 O6Z  C20  C  CR16  0  -0.263  -1.4642  -1.3127  -1.2038
 O6Z  C22  C  CR16  0  -0.292  -2.6177  -0.7008  -1.6284
 O6Z  C24  C  CR56  0   0.422  -3.2278   0.1932  -0.7414
 O6Z  C28  C  CR15  0  -0.122  -3.6044   1.3894   1.1016
 O6Z  C01  C  CH3   0  -0.663   4.9871   2.9039   0.0553
 O6Z  C05  C  CH2   0  -0.422   3.7299   2.2766   0.6398
 O6Z  C08  C  CH2   0  -0.425   3.3897   0.9491  -0.0302
 O6Z  C11  C  CH2   0  -0.610   2.1113   0.3533   0.5445
 O6Z  S14  S  S     0   1.331   1.7463  -1.2399  -0.1844
 O6Z  O15  O  OS    0  -0.660   1.5630  -1.0558  -1.6158
 O6Z  O16  O  OS    0  -0.668   2.7258  -2.2046   0.2913
 O6Z  C19  C  CR6   0   0.263  -0.9009  -1.0379   0.0637
 O6Z  N25  N  NR15  0  -0.543  -4.3510   0.9395  -0.8350
 O6Z  N27  N  N     0  -0.224  -4.5768   1.6571   0.2666
 O6Z  C30  C  CR56  0  -0.086  -2.6946   0.4587   0.5316
 O6Z  C31  C  CR16  0  -0.358  -1.5041  -0.1574   0.9349
 O6Z  H1   H  HCR6  0   0.270  -0.9780  -2.0348  -1.8444
 O6Z  H2   H  HCR6  0   0.277  -3.0387  -0.9173  -2.6008
 O6Z  H3   H  HCR5  0   0.271  -3.5685   1.8565   2.0739
 O6Z  H4   H  HCH3  0   0.232   5.2343   3.8377   0.5606
 O6Z  H5   H  HCH3  0   0.221   5.8449   2.2365   0.1561
 O6Z  H6   H  HCH3  0   0.221   4.8625   3.1253  -1.0059
 O6Z  H7   H  HCH2  0   0.225   3.8619   2.1179   1.7134
 O6Z  H8   H  HCH2  0   0.225   2.8881   2.9661   0.5319
 O6Z  H9   H  HCH2  0   0.244   3.2713   1.1020  -1.1050
 O6Z  H10  H  HCH2  0   0.243   4.2192   0.2510   0.1057
 O6Z  H11  H  HCH2  0   0.296   2.1901   0.1902   1.6212
 O6Z  H12  H  HCH2  0   0.293   1.2509   0.9993   0.3561
 O6Z  H13  H  HNC1  0   0.422   0.3505  -1.9696   1.4207
 O6Z  H14  H  HNR5  0   0.419  -4.9858   1.0054  -1.6136
 O6Z  H15  H  HCR6  0   0.271  -1.0718   0.0459   1.9073
 O6Z  N17  N  NC1   0  -0.808   0.2837  -1.7292   0.4370

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
 O6Z  N25  N27  aromatic  1.334  0.020  1.334
 O6Z  N25  C24  aromatic  1.352  0.020  1.352
 O6Z  N27  C28  aromatic  1.309  0.020  1.309
 O6Z  C22  C24  aromatic  1.399  0.020  1.399
 O6Z  C22  C20  aromatic  1.373  0.020  1.373
 O6Z  C24  C30  aromatic  1.405  0.020  1.405
 O6Z  C28  C30  aromatic  1.421  0.020  1.421
 O6Z  C20  C19  aromatic  1.414  0.020  1.414
 O6Z  C30  C31  aromatic  1.400  0.020  1.400
 O6Z  C19  C31  aromatic  1.378  0.020  1.378
 O6Z  C19  N17  single    1.422  0.020  1.422
 O6Z  N17  S14  single    1.663  0.020  1.663
 O6Z  O15  S14  double    1.455  0.020  1.455
 O6Z  S14  O16  double    1.455  0.020  1.455
 O6Z  S14  C11  single    1.790  0.020  1.790
 O6Z  C11  C08  single    1.523  0.020  1.523
 O6Z  C08  C05  single    1.525  0.020  1.525
 O6Z  C05  C01  single    1.522  0.020  1.522
 O6Z  C20  H1   single    0.930  0.020  1.080
 O6Z  C22  H2   single    0.930  0.020  1.080
 O6Z  C28  H3   single    0.930  0.020  1.080
 O6Z  C01  H4   single    0.970  0.020  1.090
 O6Z  C01  H5   single    0.970  0.020  1.090
 O6Z  C01  H6   single    0.970  0.020  1.090
 O6Z  C05  H7   single    0.970  0.020  1.090
 O6Z  C05  H8   single    0.970  0.020  1.090
 O6Z  C08  H9   single    0.970  0.020  1.090
 O6Z  C08  H10  single    0.970  0.020  1.090
 O6Z  C11  H11  single    0.970  0.020  1.090
 O6Z  C11  H12  single    0.970  0.020  1.090
 O6Z  N17  H13  single    0.890  0.020  1.040
 O6Z  N25  H14  single    0.860  0.020  1.020
 O6Z  C31  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
 O6Z  H1   C20  C19  118.81  3.000
 O6Z  H1   C20  C22  119.50  3.000
 O6Z  C19  C20  C22  121.68  3.000
 O6Z  H2   C22  C24  121.88  3.000
 O6Z  H2   C22  C20  121.06  3.000
 O6Z  C24  C22  C20  117.06  3.000
 O6Z  C30  C24  N25  105.88  3.000
 O6Z  C30  C24  C22  121.97  3.000
 O6Z  N25  C24  C22  132.15  3.000
 O6Z  H3   C28  C30  128.59  3.000
 O6Z  H3   C28  N27  120.71  3.000
 O6Z  C30  C28  N27  110.71  3.000
 O6Z  H6   C01  H5   107.67  3.000
 O6Z  H6   C01  H4   107.63  3.000
 O6Z  H5   C01  H4   107.63  3.000
 O6Z  H6   C01  C05  111.27  3.000
 O6Z  H5   C01  C05  111.21  3.000
 O6Z  H4   C01  C05  111.25  3.000
 O6Z  H8   C05  H7   106.34  3.000
 O6Z  H8   C05  C08  109.50  3.000
 O6Z  H7   C05  C08  109.38  3.000
 O6Z  H8   C05  C01  109.77  3.000
 O6Z  H7   C05  C01  109.71  3.000
 O6Z  C08  C05  C01  111.98  3.000
 O6Z  H10  C08  H9   107.11  3.000
 O6Z  H10  C08  C11  109.90  3.000
 O6Z  H9   C08  C11  109.58  3.000
 O6Z  H10  C08  C05  109.40  3.000
 O6Z  H9   C08  C05  109.55  3.000
 O6Z  C11  C08  C05  111.22  3.000
 O6Z  H12  C11  H11  108.38  3.000
 O6Z  H12  C11  S14  107.19  3.000
 O6Z  H11  C11  S14  106.46  3.000
 O6Z  H12  C11  C08  111.39  3.000
 O6Z  H11  C11  C08  111.72  3.000
 O6Z  S14  C11  C08  111.46  3.000
 O6Z  N17  S14  O16  105.96  3.000
 O6Z  O16  S14  O15  119.37  3.000
 O6Z  N17  S14  O15  107.11  3.000
 O6Z  O16  S14  C11  108.65  3.000
 O6Z  O15  S14  C11  108.28  3.000
 O6Z  N17  S14  C11  106.81  3.000
 O6Z  C31  C19  N17  120.64  3.000
 O6Z  N17  C19  C20  118.22  3.000
 O6Z  C31  C19  C20  121.11  3.000
 O6Z  H14  N25  N27  119.79  3.000
 O6Z  H14  N25  C24  127.85  3.000
 O6Z  N27  N25  C24  112.36  3.000
 O6Z  N25  N27  C28  106.92  3.000
 O6Z  C31  C30  C28  135.83  3.000
 O6Z  C31  C30  C24  120.03  3.000
 O6Z  C28  C30  C24  104.14  3.000
 O6Z  H15  C31  C30  121.02  3.000
 O6Z  H15  C31  C19  120.85  3.000
 O6Z  C30  C31  C19  118.13  3.000
 O6Z  H13  N17  C19  115.12  3.000
 O6Z  H13  N17  S14  111.97  3.000
 O6Z  C19  N17  S14  119.46  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
 O6Z  CONST_01  N25  C24  C22  C20   180.00   0.0  0
 O6Z  CONST_02  C30  C24  C22  C20     0.00   0.0  0
 O6Z  CONST_03  C30  C31  C19  C20     0.00   0.0  0
 O6Z  CONST_04  N27  N25  C24  C22   180.00   0.0  0
 O6Z  CONST_05  C28  C30  C24  C22   180.00   0.0  0
 O6Z  CONST_06  C31  C30  C24  C22     0.00   0.0  0
 O6Z  CONST_07  C31  C19  C20  C22     0.00   0.0  0
 O6Z  CONST_08  C28  N27  N25  C24     0.00   0.0  0
 O6Z  CONST_09  C19  C20  C22  C24     0.00   0.0  0
 O6Z  CONST_10  N27  C28  C30  C24     0.00   0.0  0
 O6Z  CONST_11  C19  C31  C30  C24     0.00   0.0  0
 O6Z  CONST_12  N25  C24  C30  C28     0.00   0.0  0
 O6Z  CONST_13  C19  C31  C30  C28   180.00   0.0  0
 O6Z  CONST_14  C30  C28  N27  N25     0.00   0.0  0
 O6Z  CONST_15  C31  C30  C24  N25   180.00   0.0  0
 O6Z  CONST_16  C30  C24  N25  N27     0.00   0.0  0
 O6Z  CONST_17  C31  C30  C28  N27   180.00   0.0  0
 O6Z  CONST_18  N17  C19  C20  C22   180.00   0.0  0
 O6Z  CONST_19  C30  C31  C19  N17   180.00   0.0  0
 O6Z  CONST_20  H15  C31  C19  C20   180.00   0.0  0
 O6Z  CONST_21  H14  N25  C24  C22     0.00   0.0  0
 O6Z  CONST_22  H1   C20  C22  C24   180.00   0.0  0
 O6Z  CONST_23  H3   C28  C30  C24   180.00   0.0  0
 O6Z  CONST_24  H2   C22  C20  C19   180.00   0.0  0
 O6Z  Var_01    C19  N17  S14  C11    69.03  30.0  1
 O6Z  Var_02    C11  C08  C05  C01  -178.65  30.0  1
 O6Z  Var_03    S14  C11  C08  C05  -177.42  30.0  1
 O6Z  Var_04    N17  S14  C11  C08  -175.95  30.0  2
 O6Z  Var_05    H4   C01  C05  C08  -178.46  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
 O6Z  plan-1  C20  0.020
 O6Z  plan-1  C22  0.020
 O6Z  plan-1  C24  0.020
 O6Z  plan-1  C28  0.020
 O6Z  plan-1  C19  0.020
 O6Z  plan-1  N25  0.020
 O6Z  plan-1  N27  0.020
 O6Z  plan-1  C30  0.020
 O6Z  plan-1  C31  0.020
 O6Z  plan-1  H1   0.020
 O6Z  plan-1  H2   0.020
 O6Z  plan-1  H3   0.020
 O6Z  plan-1  H14  0.020
 O6Z  plan-1  H15  0.020
 O6Z  plan-1  N17  0.020
 O6Z  plan-2  S14  0.020
 O6Z  plan-2  C19  0.020
 O6Z  plan-2  H13  0.020
 O6Z  plan-2  N17  0.020

