# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 02:47:52 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3n[nH]cc3c2
#
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
 1B2  1B2  N-{[3-(2H-indazol-5-yl)phenyl]sulfonyl}-L-threoninamide  ligand  44  26  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1B2
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
 1B2  O8   O  O     0  -0.418   1.6844  -1.3018  -0.1905
 1B2  C4   C  C     0   0.609   2.7144  -0.8304   0.2268
 1B2  C3   C  CH1   0  -0.259   3.7579  -1.6124   1.0067
 1B2  C2   C  CH1   0   0.023   5.0010  -1.8084   0.1025
 1B2  C1   C  CH3   0  -0.700   6.1010  -2.5688   0.8228
 1B2  O6   O  OH1   0  -0.659   4.6423  -2.4121  -1.1206
 1B2  N7   N  NH2   0  -0.787   3.1466  -2.8143   1.5208
 1B2  N5   N  NC1   0  -0.814   3.0523   0.4859   0.0086
 1B2  S9   S  S     0   1.400   2.1152   1.5606  -0.8737
 1B2  O10  O  OS    0  -0.642   2.8632   2.8022  -0.8154
 1B2  O11  O  OS    0  -0.622   1.7923   0.9644  -2.1518
 1B2  C12  C  CR6   0  -0.189   0.6408   1.7267   0.0841
 1B2  C13  C  CR16  0  -0.243   0.6400   2.6133   1.1525
 1B2  C14  C  CR16  0  -0.231  -0.5180   2.7269   1.9048
 1B2  C15  C  CR16  0  -0.290  -1.6357   1.9669   1.5944
 1B2  C16  C  CR6   0   0.107  -1.6339   1.0816   0.5149
 1B2  C17  C  CR16  0  -0.281  -0.4726   0.9734  -0.2485
 1B2  C18  C  CR6   0   0.061  -2.8219   0.2702   0.1861
 1B2  C19  C  CR16  0  -0.375  -4.0867   0.7834   0.3346
 1B2  C20  C  CR56  0  -0.079  -5.1881  -0.0315   0.0073
 1B2  C26  C  CR15  0  -0.016  -6.5716   0.1287   0.0213
 1B2  N25  N  NR15  0  -0.398  -7.0660  -1.0310  -0.4138
 1B2  N24  N  N     0  -0.313  -6.1674  -1.9551  -0.7212
 1B2  C21  C  CR56  0   0.237  -4.9999  -1.3590  -0.4698
 1B2  C22  C  CR16  0  -0.278  -3.6927  -1.8772  -0.6159
 1B2  C23  C  CR16  0  -0.310  -2.6444  -1.0673  -0.2915
 1B2  H1   H  HCH1  0   0.282   4.0723  -1.0040   1.8617
 1B2  H2   H  HCH1  0   0.239   5.3879  -0.8199  -0.1614
 1B2  H3   H  HCH3  0   0.251   6.9900  -2.6361   0.1962
 1B2  H4   H  HCH3  0   0.239   6.3793  -2.0645   1.7485
 1B2  H5   H  HCH3  0   0.225   5.7934  -3.5859   1.0746
 1B2  H6   H  HOH1  0   0.446   4.4648  -3.3463  -0.9669
 1B2  H7   H  HNH2  0   0.347   2.9150  -3.4639   0.7797
 1B2  H8   H  HNH2  0   0.365   3.7820  -3.2877   2.1486
 1B2  H10  H  HNC1  0   0.447   3.8628   0.8924   0.4609
 1B2  H11  H  HCR6  0   0.289   1.5121   3.2028   1.4005
 1B2  H12  H  HCR6  0   0.277  -0.5455   3.4055   2.7462
 1B2  H13  H  HCR6  0   0.269  -2.5193   2.0518   2.2140
 1B2  H14  H  HCR6  0   0.283  -0.4474   0.3160  -1.1059
 1B2  H15  H  HCR6  0   0.260  -4.2419   1.8002   0.6742
 1B2  H16  H  HCR5  0   0.298  -7.2055   0.9533   0.3015
 1B2  H17  H  HNR5  0   0.433  -8.0463  -1.2484  -0.5181
 1B2  H18  H  HCR6  0   0.262  -3.5289  -2.8886  -0.9639
 1B2  H19  H  HCR6  0   0.256  -1.6382  -1.4594  -0.3750

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
 1B2  N25  C26  aromatic  1.334  0.020  1.334
 1B2  N25  N24  aromatic  1.325  0.020  1.325
 1B2  C26  C20  aromatic  1.393  0.020  1.393
 1B2  N24  C21  aromatic  1.335  0.020  1.335
 1B2  C20  C21  aromatic  1.423  0.020  1.423
 1B2  C20  C19  aromatic  1.409  0.020  1.409
 1B2  C21  C22  aromatic  1.414  0.020  1.414
 1B2  C19  C18  aromatic  1.373  0.020  1.373
 1B2  C15  C14  aromatic  1.387  0.020  1.387
 1B2  C15  C16  aromatic  1.396  0.020  1.396
 1B2  C22  C23  aromatic  1.364  0.020  1.364
 1B2  C18  C23  aromatic  1.431  0.020  1.431
 1B2  C18  C16  single    1.476  0.020  1.476
 1B2  C14  C13  aromatic  1.386  0.020  1.386
 1B2  C16  C17  aromatic  1.394  0.020  1.394
 1B2  C13  C12  aromatic  1.388  0.020  1.388
 1B2  C17  C12  aromatic  1.385  0.020  1.385
 1B2  C12  S9   single    1.766  0.020  1.766
 1B2  C1   C2   single    1.519  0.020  1.519
 1B2  O8   C4   double    1.207  0.020  1.207
 1B2  C2   O6   single    1.410  0.020  1.410
 1B2  C2   C3   single    1.550  0.020  1.550
 1B2  S9   O10  double    1.451  0.020  1.451
 1B2  S9   O11  double    1.447  0.020  1.447
 1B2  S9   N5   single    1.677  0.020  1.677
 1B2  C4   N5   single    1.376  0.020  1.376
 1B2  C4   C3   single    1.519  0.020  1.519
 1B2  C3   N7   single    1.443  0.020  1.443
 1B2  C3   H1   single    0.970  0.020  1.090
 1B2  C2   H2   single    0.970  0.020  1.090
 1B2  C1   H3   single    0.970  0.020  1.090
 1B2  C1   H4   single    0.970  0.020  1.090
 1B2  C1   H5   single    0.970  0.020  1.090
 1B2  O6   H6   single    0.850  0.020  0.980
 1B2  N7   H7   single    0.890  0.020  1.040
 1B2  N7   H8   single    0.890  0.020  1.040
 1B2  N5   H10  single    0.860  0.020  1.020
 1B2  C13  H11  single    0.930  0.020  1.080
 1B2  C14  H12  single    0.930  0.020  1.080
 1B2  C15  H13  single    0.930  0.020  1.080
 1B2  C17  H14  single    0.930  0.020  1.080
 1B2  C19  H15  single    0.930  0.020  1.080
 1B2  C26  H16  single    0.930  0.020  1.080
 1B2  N25  H17  single    0.860  0.020  1.020
 1B2  C22  H18  single    0.930  0.020  1.080
 1B2  C23  H19  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
 1B2  N5   C4   C3   113.89  3.000
 1B2  C3   C4   O8   124.22  3.000
 1B2  N5   C4   O8   121.88  3.000
 1B2  H1   C3   N7   107.82  3.000
 1B2  H1   C3   C2   107.19  3.000
 1B2  N7   C3   C2   116.25  3.000
 1B2  H1   C3   C4   108.17  3.000
 1B2  N7   C3   C4   108.70  3.000
 1B2  C2   C3   C4   108.45  3.000
 1B2  H2   C2   O6   105.52  3.000
 1B2  H2   C2   C1   108.10  3.000
 1B2  O6   C2   C1   112.40  3.000
 1B2  H2   C2   C3   108.07  3.000
 1B2  O6   C2   C3   110.86  3.000
 1B2  C1   C2   C3   111.57  3.000
 1B2  H5   C1   H4   107.87  3.000
 1B2  H5   C1   H3   107.75  3.000
 1B2  H4   C1   H3   107.97  3.000
 1B2  H5   C1   C2   111.82  3.000
 1B2  H4   C1   C2   110.85  3.000
 1B2  H3   C1   C2   110.43  3.000
 1B2  H6   O6   C2   108.88  3.000
 1B2  H8   N7   H7   107.34  3.000
 1B2  H8   N7   C3   110.18  3.000
 1B2  H7   N7   C3   111.75  3.000
 1B2  H10  N5   S9   115.13  3.000
 1B2  H10  N5   C4   120.62  3.000
 1B2  S9   N5   C4   124.00  3.000
 1B2  C12  S9   O11  109.36  3.000
 1B2  O11  S9   O10  120.22  3.000
 1B2  C12  S9   O10  109.16  3.000
 1B2  O11  S9   N5   108.99  3.000
 1B2  O10  S9   N5   103.84  3.000
 1B2  C12  S9   N5   103.98  3.000
 1B2  C17  C12  C13  122.12  3.000
 1B2  C17  C12  S9   119.33  3.000
 1B2  C13  C12  S9   118.55  3.000
 1B2  H11  C13  C14  120.32  3.000
 1B2  H11  C13  C12  121.60  3.000
 1B2  C14  C13  C12  118.08  3.000
 1B2  H12  C14  C15  119.84  3.000
 1B2  H12  C14  C13  119.68  3.000
 1B2  C15  C14  C13  120.47  3.000
 1B2  H13  C15  C16  119.56  3.000
 1B2  H13  C15  C14  119.13  3.000
 1B2  C16  C15  C14  121.30  3.000
 1B2  C18  C16  C17  120.39  3.000
 1B2  C17  C16  C15  118.28  3.000
 1B2  C18  C16  C15  121.33  3.000
 1B2  H14  C17  C16  120.08  3.000
 1B2  H14  C17  C12  120.18  3.000
 1B2  C16  C17  C12  119.73  3.000
 1B2  C23  C18  C19  119.98  3.000
 1B2  C23  C18  C16  119.23  3.000
 1B2  C19  C18  C16  120.79  3.000
 1B2  H15  C19  C20  120.26  3.000
 1B2  H15  C19  C18  121.12  3.000
 1B2  C20  C19  C18  118.61  3.000
 1B2  C21  C20  C26  104.01  3.000
 1B2  C21  C20  C19  120.94  3.000
 1B2  C26  C20  C19  135.05  3.000
 1B2  H16  C26  N25  122.17  3.000
 1B2  H16  C26  C20  132.47  3.000
 1B2  N25  C26  C20  105.37  3.000
 1B2  H17  N25  N24  118.97  3.000
 1B2  H17  N25  C26  125.52  3.000
 1B2  N24  N25  C26  115.51  3.000
 1B2  C21  N24  N25  103.77  3.000
 1B2  C22  C21  N24  128.73  3.000
 1B2  C22  C21  C20  119.93  3.000
 1B2  N24  C21  C20  111.35  3.000
 1B2  H18  C22  C23  121.01  3.000
 1B2  H18  C22  C21  121.05  3.000
 1B2  C23  C22  C21  117.94  3.000
 1B2  H19  C23  C22  118.73  3.000
 1B2  H19  C23  C18  118.64  3.000
 1B2  C22  C23  C18  122.61  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
 1B2  CONST_01  C15  C14  C13  C12    0.00   0.0  0
 1B2  CONST_02  C15  C16  C17  C12    0.00   0.0  0
 1B2  CONST_03  C18  C16  C17  C12  180.00   0.0  0
 1B2  CONST_04  C16  C15  C14  C13    0.00   0.0  0
 1B2  CONST_05  C16  C17  C12  C13    0.00   0.0  0
 1B2  CONST_06  C18  C16  C15  C14  180.00   0.0  0
 1B2  CONST_07  C17  C16  C15  C14    0.00   0.0  0
 1B2  CONST_08  C17  C12  C13  C14    0.00   0.0  0
 1B2  CONST_11  C20  C19  C18  C16  180.00   0.0  0
 1B2  CONST_12  C22  C23  C18  C16  180.00   0.0  0
 1B2  CONST_15  C26  C20  C19  C18  180.00   0.0  0
 1B2  CONST_16  C21  C20  C19  C18    0.00   0.0  0
 1B2  CONST_17  C21  C22  C23  C18    0.00   0.0  0
 1B2  CONST_18  N25  C26  C20  C19  180.00   0.0  0
 1B2  CONST_19  N24  C21  C20  C19  180.00   0.0  0
 1B2  CONST_20  C22  C21  C20  C19    0.00   0.0  0
 1B2  CONST_21  C22  C23  C18  C19    0.00   0.0  0
 1B2  CONST_22  N24  N25  C26  C20    0.00   0.0  0
 1B2  CONST_23  N25  N24  C21  C20    0.00   0.0  0
 1B2  CONST_24  C23  C22  C21  C20    0.00   0.0  0
 1B2  CONST_25  C23  C18  C19  C20    0.00   0.0  0
 1B2  CONST_26  C21  N24  N25  C26    0.00   0.0  0
 1B2  CONST_27  N24  C21  C20  C26    0.00   0.0  0
 1B2  CONST_28  C22  C21  C20  C26  180.00   0.0  0
 1B2  CONST_29  C21  C20  C26  N25    0.00   0.0  0
 1B2  CONST_30  C22  C21  N24  N25  180.00   0.0  0
 1B2  CONST_31  C23  C22  C21  N24  180.00   0.0  0
 1B2  CONST_32  C14  C13  C12  S9   180.00   0.0  0
 1B2  CONST_33  C16  C17  C12  S9   180.00   0.0  0
 1B2  CONST_34  H12  C14  C13  C12  180.00   0.0  0
 1B2  CONST_35  H13  C15  C14  C13  180.00   0.0  0
 1B2  CONST_36  H14  C17  C12  C13  180.00   0.0  0
 1B2  CONST_37  H11  C13  C14  C15  180.00   0.0  0
 1B2  CONST_38  H15  C19  C18  C16    0.00   0.0  0
 1B2  CONST_39  H19  C23  C18  C16    0.00   0.0  0
 1B2  CONST_40  H18  C22  C23  C18  180.00   0.0  0
 1B2  CONST_41  H16  C26  C20  C19    0.00   0.0  0
 1B2  CONST_42  H17  N25  C26  C20  180.00   0.0  0
 1B2  CONST_43  S9   N5   C4   O8     0.00   0.0  0
 1B2  CONST_44  S9   N5   C4   C3   180.00   0.0  0
 1B2  CONST_45  H10  N5   C4   O8   180.00   0.0  0
 1B2  Var_01    C13  C12  S9   N5    82.54  30.0  3
 1B2  Var_02    C12  S9   N5   C4    65.31  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1B2  chir_01  C3  C2  C4  N7  negativ
 1B2  chir_02  C2  O6  C3  C1  negativ

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
 1B2  plan-1  S9   0.020
 1B2  plan-1  C12  0.020
 1B2  plan-1  C13  0.020
 1B2  plan-1  C14  0.020
 1B2  plan-1  C15  0.020
 1B2  plan-1  C16  0.020
 1B2  plan-1  C17  0.020
 1B2  plan-1  C18  0.020
 1B2  plan-1  H11  0.020
 1B2  plan-1  H12  0.020
 1B2  plan-1  H13  0.020
 1B2  plan-1  H14  0.020
 1B2  plan-2  C16  0.020
 1B2  plan-2  C18  0.020
 1B2  plan-2  C19  0.020
 1B2  plan-2  C20  0.020
 1B2  plan-2  C26  0.020
 1B2  plan-2  N25  0.020
 1B2  plan-2  N24  0.020
 1B2  plan-2  C21  0.020
 1B2  plan-2  C22  0.020
 1B2  plan-2  C23  0.020
 1B2  plan-2  H15  0.020
 1B2  plan-2  H16  0.020
 1B2  plan-2  H17  0.020
 1B2  plan-2  H18  0.020
 1B2  plan-2  H19  0.020
 1B2  plan-3  O8   0.020
 1B2  plan-3  C4   0.020
 1B2  plan-3  C3   0.020
 1B2  plan-3  N5   0.020
 1B2  plan-3  S9   0.020
 1B2  plan-3  H10  0.020

