# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:09:24 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
#
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
 LZ3  LZ3  N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide  ligand  34  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LZ3
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
 LZ3  N1    N  NH1   0  -0.764  29.3266   6.6308  64.3342
 LZ3  C2    C  C     0   0.527  28.3053   6.4219  63.4588
 LZ3  C3    C  CR5   0   0.083  27.4373   5.2846  63.8056
 LZ3  C4    C  CR16  0  -0.330  25.6366   5.1355  61.8988
 LZ3  C5    C  CR16  0  -0.260  24.5448   4.3784  61.5422
 LZ3  C6    C  CR16  0  -0.265  24.1059   3.2974  62.3356
 LZ3  C7    C  CR16  0  -0.288  24.7473   2.9481  63.5011
 LZ3  C9    C  CR56  0  -0.062  26.3101   4.8015  63.0830
 LZ3  O11   O  O     0  -0.448  28.0915   7.0921  62.4649
 LZ3  N12   N  N     0  -0.246  27.6345   4.5685  64.8914
 LZ3  N17   N  NR15  0  -0.523  26.6983   3.6427  64.9210
 LZ3  C20   C  CR16  0  -0.310  30.3938   8.6285  63.3623
 LZ3  C21   C  CR16  0  -0.204  31.4126   9.5597  63.4404
 LZ3  C22   C  CR6   0  -0.234  32.3554   9.4867  64.4567
 LZ3  C23   C  CR16  0  -0.220  32.2893   8.4753  65.4046
 LZ3  C24   C  CR16  0  -0.348  31.2720   7.5453  65.3313
 LZ3  S27   S  S     0   1.361  33.6438  10.6866  64.5286
 LZ3  O28   O  OS    0  -0.669  34.0726  11.0346  63.1810
 LZ3  O29   O  OS    0  -0.654  34.6505  10.2082  65.4680
 LZ3  N30   N  NC2   0  -0.887  32.8196  12.0066  65.0865
 LZ3  C8    C  CR6   0   0.411  30.3118   7.6067  64.3156
 LZ3  C16   C  CR56  0   0.420  25.8571   3.7199  63.8573
 LZ3  H1    H  HNH1  0   0.428  29.3797   5.9778  65.1045
 LZ3  H4    H  HCR6  0   0.260  25.9669   5.9612  61.2852
 LZ3  H5    H  HCR6  0   0.262  24.0067   4.6133  60.6334
 LZ3  H6    H  HCR6  0   0.266  23.2413   2.7305  62.0162
 LZ3  H7    H  HCR6  0   0.277  24.4086   2.1204  64.1095
 LZ3  H17   H  HNR5  0   0.429  26.6703   2.9845  65.6841
 LZ3  H20   H  HCR6  0   0.295  29.6758   8.7075  62.5640
 LZ3  H21   H  HCR6  0   0.286  31.4598  10.3443  62.6972
 LZ3  H23   H  HCR6  0   0.287  33.0187   8.4026  66.1990
 LZ3  H24   H  HCR6  0   0.286  31.2205   6.7574  66.0722
 LZ3  H301  H  HNC2  0   0.414  32.5431  11.9132  66.0587
 LZ3  H302  H  HNC2  0   0.418  33.3574  12.8594  64.9584

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
 LZ3  N1   C2    single    1.361  0.020  1.361
 LZ3  N1   C8    single    1.387  0.020  1.387
 LZ3  C2   C3    single    1.472  0.020  1.472
 LZ3  C2   O11   double    1.218  0.020  1.218
 LZ3  C3   C9    aromatic  1.423  0.020  1.423
 LZ3  C3   N12   aromatic  1.315  0.020  1.315
 LZ3  C4   C5    aromatic  1.376  0.020  1.376
 LZ3  C4   C9    aromatic  1.403  0.020  1.403
 LZ3  C5   C6    aromatic  1.411  0.020  1.411
 LZ3  C6   C7    aromatic  1.375  0.020  1.375
 LZ3  C7   C16   aromatic  1.398  0.020  1.398
 LZ3  C9   C16   aromatic  1.405  0.020  1.405
 LZ3  N12  N17   aromatic  1.317  0.020  1.317
 LZ3  N17  C16   aromatic  1.358  0.020  1.358
 LZ3  C20  C21   aromatic  1.382  0.020  1.382
 LZ3  C20  C8    aromatic  1.400  0.020  1.400
 LZ3  C21  C22   aromatic  1.388  0.020  1.388
 LZ3  C22  C23   aromatic  1.388  0.020  1.388
 LZ3  C22  S27   single    1.762  0.020  1.762
 LZ3  C23  C24   aromatic  1.380  0.020  1.380
 LZ3  C24  C8    aromatic  1.399  0.020  1.399
 LZ3  S27  O28   double    1.456  0.020  1.456
 LZ3  S27  O29   double    1.458  0.020  1.458
 LZ3  S27  N30   single    1.653  0.020  1.653
 LZ3  N1   H1    single    0.860  0.020  1.020
 LZ3  C4   H4    single    0.930  0.020  1.080
 LZ3  C5   H5    single    0.930  0.020  1.080
 LZ3  C6   H6    single    0.930  0.020  1.080
 LZ3  C7   H7    single    0.930  0.020  1.080
 LZ3  N17  H17   single    0.860  0.020  1.020
 LZ3  C20  H20   single    0.930  0.020  1.080
 LZ3  C21  H21   single    0.930  0.020  1.080
 LZ3  C23  H23   single    0.930  0.020  1.080
 LZ3  C24  H24   single    0.930  0.020  1.080
 LZ3  N30  H301  single    0.890  0.020  1.040
 LZ3  N30  H302  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
 LZ3  H1    N1   C8    115.30  3.000
 LZ3  H1    N1   C2    115.47  3.000
 LZ3  C8    N1   C2    129.23  3.000
 LZ3  O11   C2   C3    120.93  3.000
 LZ3  O11   C2   N1    124.90  3.000
 LZ3  C3    C2   N1    114.17  3.000
 LZ3  N12   C3   C9    110.67  3.000
 LZ3  N12   C3   C2    121.78  3.000
 LZ3  C9    C3   C2    127.56  3.000
 LZ3  H4    C4   C9    120.97  3.000
 LZ3  H4    C4   C5    121.06  3.000
 LZ3  C9    C4   C5    117.96  3.000
 LZ3  H5    C5   C6    118.94  3.000
 LZ3  H5    C5   C4    119.54  3.000
 LZ3  C6    C5   C4    121.52  3.000
 LZ3  H6    C6   C7    119.32  3.000
 LZ3  H6    C6   C5    118.95  3.000
 LZ3  C7    C6   C5    121.74  3.000
 LZ3  H7    C7   C16   121.85  3.000
 LZ3  H7    C7   C6    121.67  3.000
 LZ3  C16   C7   C6    116.48  3.000
 LZ3  C16   C9   C4    119.58  3.000
 LZ3  C16   C9   C3    103.70  3.000
 LZ3  C4    C9   C3    136.72  3.000
 LZ3  N17   N12  C3    107.14  3.000
 LZ3  H17   N17  C16   127.78  3.000
 LZ3  H17   N17  N12   119.72  3.000
 LZ3  C16   N17  N12   112.50  3.000
 LZ3  H20   C20  C8    121.29  3.000
 LZ3  H20   C20  C21   118.95  3.000
 LZ3  C8    C20  C21   119.76  3.000
 LZ3  H21   C21  C22   120.77  3.000
 LZ3  H21   C21  C20   118.80  3.000
 LZ3  C22   C21  C20   120.43  3.000
 LZ3  S27   C22  C23   120.22  3.000
 LZ3  S27   C22  C21   119.38  3.000
 LZ3  C23   C22  C21   120.40  3.000
 LZ3  H23   C23  C24   119.41  3.000
 LZ3  H23   C23  C22   121.25  3.000
 LZ3  C24   C23  C22   119.33  3.000
 LZ3  H24   C24  C8    119.74  3.000
 LZ3  H24   C24  C23   119.28  3.000
 LZ3  C8    C24  C23   120.99  3.000
 LZ3  N30   S27  O29   112.88  3.000
 LZ3  N30   S27  O28   105.56  3.000
 LZ3  O29   S27  O28   118.13  3.000
 LZ3  N30   S27  C22   101.13  3.000
 LZ3  O29   S27  C22   107.92  3.000
 LZ3  O28   S27  C22   109.89  3.000
 LZ3  H302  N30  H301  110.01  3.000
 LZ3  H302  N30  S27   111.32  3.000
 LZ3  H301  N30  S27   112.67  3.000
 LZ3  C24   C8   C20   119.09  3.000
 LZ3  C24   C8   N1    116.55  3.000
 LZ3  C20   C8   N1    124.36  3.000
 LZ3  N17   C16  C9    106.00  3.000
 LZ3  N17   C16  C7    131.29  3.000
 LZ3  C9    C16  C7    122.72  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
 LZ3  CONST_01  C5    C4   C9   C3    180.00   0.0  0
 LZ3  CONST_02  C7    C16  C9   C3    180.00   0.0  0
 LZ3  CONST_03  N17   C16  C9   C3      0.00   0.0  0
 LZ3  CONST_04  C16   N17  N12  C3      0.00   0.0  0
 LZ3  CONST_05  C7    C6   C5   C4      0.00   0.0  0
 LZ3  CONST_06  N12   C3   C9   C4    180.00   0.0  0
 LZ3  CONST_07  C7    C16  C9   C4      0.00   0.0  0
 LZ3  CONST_08  N17   C16  C9   C4    180.00   0.0  0
 LZ3  CONST_09  C16   C9   C4   C5      0.00   0.0  0
 LZ3  CONST_10  C16   C7   C6   C5      0.00   0.0  0
 LZ3  CONST_11  C9    C4   C5   C6      0.00   0.0  0
 LZ3  CONST_12  C9    C16  C7   C6      0.00   0.0  0
 LZ3  CONST_13  N17   C16  C7   C6    180.00   0.0  0
 LZ3  CONST_14  N12   N17  C16  C7    180.00   0.0  0
 LZ3  CONST_15  N17   N12  C3   C9      0.00   0.0  0
 LZ3  CONST_16  N12   N17  C16  C9      0.00   0.0  0
 LZ3  CONST_17  C16   C9   C3   N12     0.00   0.0  0
 LZ3  CONST_18  C23   C22  C21  C20     0.00   0.0  0
 LZ3  CONST_19  C23   C24  C8   C20     0.00   0.0  0
 LZ3  CONST_20  C24   C8   C20  C21     0.00   0.0  0
 LZ3  CONST_21  C24   C23  C22  C21     0.00   0.0  0
 LZ3  CONST_22  C8    C20  C21  C22     0.00   0.0  0
 LZ3  CONST_23  C8    C24  C23  C22     0.00   0.0  0
 LZ3  CONST_24  C21   C20  C8   N1    180.00   0.0  0
 LZ3  CONST_25  C23   C24  C8   N1    180.00   0.0  0
 LZ3  CONST_26  C4    C9   C3   C2      0.00   0.0  0
 LZ3  CONST_27  C16   C9   C3   C2    180.00   0.0  0
 LZ3  CONST_28  N17   N12  C3   C2    180.00   0.0  0
 LZ3  CONST_29  S27   C22  C21  C20   180.00   0.0  0
 LZ3  CONST_30  S27   C22  C23  C24   180.00   0.0  0
 LZ3  CONST_31  H4    C4   C9   C3      0.00   0.0  0
 LZ3  CONST_32  H17   N17  N12  C3    180.00   0.0  0
 LZ3  CONST_33  H6    C6   C5   C4    180.00   0.0  0
 LZ3  CONST_34  H7    C7   C6   C5    180.00   0.0  0
 LZ3  CONST_35  H5    C5   C6   C7    180.00   0.0  0
 LZ3  CONST_36  H24   C24  C8   C20   180.00   0.0  0
 LZ3  CONST_37  H23   C23  C22  C21   180.00   0.0  0
 LZ3  CONST_38  H20   C20  C21  C22   180.00   0.0  0
 LZ3  CONST_39  H21   C21  C22  C23   180.00   0.0  0
 LZ3  CONST_40  C8    N1   C2   C3    180.00   0.0  0
 LZ3  CONST_41  C20   C8   N1   C2      0.00   0.0  0
 LZ3  CONST_42  C24   C8   N1   C2    180.00   0.0  0
 LZ3  CONST_43  H1    N1   C8   C20   180.00   0.0  0
 LZ3  CONST_44  C8    N1   C2   O11     0.00   0.0  0
 LZ3  Var_01    C9    C3   C2   N1   -178.81  30.0  2
 LZ3  Var_02    O28   S27  C22  C21   -36.70  30.0  2
 LZ3  Var_03    H301  N30  S27  C22    70.84  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
 LZ3  plan-1  N1   0.020
 LZ3  plan-1  C20  0.020
 LZ3  plan-1  C21  0.020
 LZ3  plan-1  C22  0.020
 LZ3  plan-1  C23  0.020
 LZ3  plan-1  C24  0.020
 LZ3  plan-1  S27  0.020
 LZ3  plan-1  C8   0.020
 LZ3  plan-1  H20  0.020
 LZ3  plan-1  H21  0.020
 LZ3  plan-1  H23  0.020
 LZ3  plan-1  H24  0.020
 LZ3  plan-2  C2   0.020
 LZ3  plan-2  C3   0.020
 LZ3  plan-2  C4   0.020
 LZ3  plan-2  C5   0.020
 LZ3  plan-2  C6   0.020
 LZ3  plan-2  C7   0.020
 LZ3  plan-2  C9   0.020
 LZ3  plan-2  N12  0.020
 LZ3  plan-2  N17  0.020
 LZ3  plan-2  C16  0.020
 LZ3  plan-2  H4   0.020
 LZ3  plan-2  H5   0.020
 LZ3  plan-2  H6   0.020
 LZ3  plan-2  H7   0.020
 LZ3  plan-2  H17  0.020
 LZ3  plan-3  N1   0.020
 LZ3  plan-3  C2   0.020
 LZ3  plan-3  C3   0.020
 LZ3  plan-3  O11  0.020
 LZ3  plan-3  C8   0.020
 LZ3  plan-3  H1   0.020

