# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 19:25:12 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
#
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
 0J6  0J6  N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide  ligand  34  23  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0J6
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
 0J6  O14  O  O     0  -0.462   0.2867  -1.2203   0.0023
 0J6  C13  C  C     0   0.537   0.8178  -0.1237   0.0448
 0J6  C15  C  CR6   0  -0.068   2.2980   0.0239   0.1395
 0J6  C20  C  CR16  0  -0.331   3.0660  -1.0171  -0.3215
 0J6  C19  C  CR56  0  -0.081   4.4638  -0.8964  -0.2542
 0J6  C23  C  CR15  0  -0.001   5.5407  -1.7008  -0.6233
 0J6  N22  N  NR15  0  -0.396   6.6268  -1.0092  -0.2865
 0J6  N21  N  N     0  -0.310   6.4033   0.1747   0.2693
 0J6  C18  C  CR56  0   0.248   5.0736   0.2657   0.2982
 0J6  C17  C  CR16  0  -0.276   4.2693   1.3183   0.7910
 0J6  C16  C  CR16  0  -0.304   2.9148   1.1850   0.7017
 0J6  N12  N  NH1   0  -0.771   0.1245   1.0462  -0.0144
 0J6  C8   C  CR6   0   0.418  -1.2529   1.2459  -0.1053
 0J6  C7   C  CR16  0  -0.357  -2.2033   0.2394   0.0398
 0J6  C9   C  CR16  0  -0.349  -1.6812   2.5558  -0.3438
 0J6  C10  C  CR16  0  -0.225  -3.0278   2.8502  -0.4403
 0J6  C11  C  CR16  0  -0.308  -3.9797   1.8516  -0.3033
 0J6  C6   C  CR6   0   0.077  -3.5593   0.5485  -0.0611
 0J6  C2   C  CR5   0   0.508  -4.5194  -0.5381   0.0927
 0J6  N3   N  NR15  0  -0.508  -5.8503  -0.4457   0.0166
 0J6  N4   N  N     0  -0.071  -6.3807  -1.6405   0.2068
 0J6  N5   N  N     0  -0.137  -5.4064  -2.4400   0.3944
 0J6  N1   N  N     0  -0.345  -4.2420  -1.8011   0.3321
 0J6  H1   H  HCR6  0   0.266   2.6075  -1.9035  -0.7397
 0J6  H2   H  HCR5  0   0.303   5.5978  -2.6732  -1.0834
 0J6  H3   H  HNR5  0   0.436   7.5803  -1.3147  -0.4179
 0J6  H4   H  HCR6  0   0.268   4.7143   2.1989   1.2342
 0J6  H5   H  HCR6  0   0.260   2.3007   1.9802   1.1056
 0J6  H6   H  HNH1  0   0.424   0.6695   1.8899  -0.1005
 0J6  H7   H  HCR6  0   0.290  -1.9085  -0.7786   0.2305
 0J6  H8   H  HCR6  0   0.283  -0.9511   3.3486  -0.4541
 0J6  H9   H  HCR6  0   0.274  -3.3384   3.8689  -0.6273
 0J6  H10  H  HCR6  0   0.256  -5.0281   2.1043  -0.3899
 0J6  H11  H  HNR5  0   0.451  -6.4467   0.3509  -0.1581

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
 0J6  C17  C18  aromatic  1.413  0.020  1.413
 0J6  C17  C16  aromatic  1.364  0.020  1.364
 0J6  N21  C18  aromatic  1.333  0.020  1.333
 0J6  N21  N22  aromatic  1.327  0.020  1.327
 0J6  C18  C19  aromatic  1.424  0.020  1.424
 0J6  C16  C15  aromatic  1.430  0.020  1.430
 0J6  N22  C23  aromatic  1.331  0.020  1.331
 0J6  C19  C23  aromatic  1.394  0.020  1.394
 0J6  C19  C20  aromatic  1.405  0.020  1.405
 0J6  N3   N4   aromatic  1.321  0.020  1.321
 0J6  N3   C2   aromatic  1.336  0.020  1.336
 0J6  N4   N5   aromatic  1.274  0.020  1.274
 0J6  C15  C20  aromatic  1.373  0.020  1.373
 0J6  C15  C13  single    1.491  0.020  1.491
 0J6  N12  C13  single    1.361  0.020  1.361
 0J6  N12  C8   single    1.395  0.020  1.395
 0J6  C7   C8   aromatic  1.392  0.020  1.392
 0J6  C7   C6   aromatic  1.394  0.020  1.394
 0J6  C13  O14  double    1.219  0.020  1.219
 0J6  C2   C6   single    1.458  0.020  1.458
 0J6  C2   N1   aromatic  1.315  0.020  1.315
 0J6  C8   C9   aromatic  1.399  0.020  1.399
 0J6  N5   N1   aromatic  1.330  0.020  1.330
 0J6  C6   C11  aromatic  1.391  0.020  1.391
 0J6  C9   C10  aromatic  1.382  0.020  1.382
 0J6  C11  C10  aromatic  1.386  0.020  1.386
 0J6  C20  H1   single    0.930  0.020  1.080
 0J6  C23  H2   single    0.930  0.020  1.080
 0J6  N22  H3   single    0.860  0.020  1.020
 0J6  C17  H4   single    0.930  0.020  1.080
 0J6  C16  H5   single    0.930  0.020  1.080
 0J6  N12  H6   single    0.860  0.020  1.020
 0J6  C7   H7   single    0.930  0.020  1.080
 0J6  C9   H8   single    0.930  0.020  1.080
 0J6  C10  H9   single    0.930  0.020  1.080
 0J6  C11  H10  single    0.930  0.020  1.080
 0J6  N3   H11  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
 0J6  N12  C13  C15  115.05  3.000
 0J6  N12  C13  O14  123.34  3.000
 0J6  C15  C13  O14  121.60  3.000
 0J6  C16  C15  C20  120.42  3.000
 0J6  C20  C15  C13  117.31  3.000
 0J6  C16  C15  C13  122.26  3.000
 0J6  H1   C20  C19  120.70  3.000
 0J6  H1   C20  C15  120.91  3.000
 0J6  C19  C20  C15  118.38  3.000
 0J6  C18  C19  C23  104.06  3.000
 0J6  C23  C19  C20  134.95  3.000
 0J6  C18  C19  C20  120.99  3.000
 0J6  H2   C23  N22  122.26  3.000
 0J6  H2   C23  C19  132.46  3.000
 0J6  N22  C23  C19  105.28  3.000
 0J6  H3   N22  N21  118.91  3.000
 0J6  H3   N22  C23  125.48  3.000
 0J6  N21  N22  C23  115.60  3.000
 0J6  C18  N21  N22  103.77  3.000
 0J6  C17  C18  N21  128.75  3.000
 0J6  N21  C18  C19  111.29  3.000
 0J6  C17  C18  C19  119.96  3.000
 0J6  H4   C17  C16  120.99  3.000
 0J6  H4   C17  C18  121.01  3.000
 0J6  C16  C17  C18  118.00  3.000
 0J6  H5   C16  C17  117.84  3.000
 0J6  H5   C16  C15  119.89  3.000
 0J6  C17  C16  C15  122.24  3.000
 0J6  H6   N12  C8   114.10  3.000
 0J6  H6   N12  C13  116.60  3.000
 0J6  C8   N12  C13  128.97  3.000
 0J6  C9   C8   C7   119.07  3.000
 0J6  C9   C8   N12  116.60  3.000
 0J6  C7   C8   N12  124.33  3.000
 0J6  H7   C7   C6   119.24  3.000
 0J6  H7   C7   C8   121.01  3.000
 0J6  C6   C7   C8   119.75  3.000
 0J6  H8   C9   C10  119.59  3.000
 0J6  H8   C9   C8   119.76  3.000
 0J6  C10  C9   C8   120.66  3.000
 0J6  H9   C10  C11  119.90  3.000
 0J6  H9   C10  C9   119.52  3.000
 0J6  C11  C10  C9   120.58  3.000
 0J6  H10  C11  C6   121.72  3.000
 0J6  H10  C11  C10  119.29  3.000
 0J6  C6   C11  C10  118.99  3.000
 0J6  C2   C6   C11  121.17  3.000
 0J6  C11  C6   C7   120.95  3.000
 0J6  C2   C6   C7   117.87  3.000
 0J6  N1   C2   N3   106.66  3.000
 0J6  N1   C2   C6   126.59  3.000
 0J6  N3   C2   C6   126.75  3.000
 0J6  H11  N3   N4   120.07  3.000
 0J6  H11  N3   C2   130.71  3.000
 0J6  N4   N3   C2   109.22  3.000
 0J6  N5   N4   N3   106.36  3.000
 0J6  N1   N5   N4   111.18  3.000
 0J6  N5   N1   C2   106.58  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
 0J6  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 0J6  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 0J6  CONST_03  C23  C19  C20  C15   180.00   0.0  0
 0J6  CONST_04  C17  C18  C19  C20     0.00   0.0  0
 0J6  CONST_05  N21  C18  C19  C20   180.00   0.0  0
 0J6  CONST_06  N22  C23  C19  C20   180.00   0.0  0
 0J6  CONST_07  C17  C16  C15  C20     0.00   0.0  0
 0J6  CONST_08  C16  C17  C18  C19     0.00   0.0  0
 0J6  CONST_09  N22  N21  C18  C19     0.00   0.0  0
 0J6  CONST_10  N21  N22  C23  C19     0.00   0.0  0
 0J6  CONST_11  C16  C15  C20  C19     0.00   0.0  0
 0J6  CONST_12  C18  N21  N22  C23     0.00   0.0  0
 0J6  CONST_13  C17  C18  C19  C23   180.00   0.0  0
 0J6  CONST_14  N21  C18  C19  C23     0.00   0.0  0
 0J6  CONST_15  C17  C18  N21  N22   180.00   0.0  0
 0J6  CONST_16  C18  C19  C23  N22     0.00   0.0  0
 0J6  CONST_17  C16  C17  C18  N21   180.00   0.0  0
 0J6  CONST_18  C2   C6   C7   C8    180.00   0.0  0
 0J6  CONST_19  C11  C6   C7   C8      0.00   0.0  0
 0J6  CONST_20  C11  C10  C9   C8      0.00   0.0  0
 0J6  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 0J6  CONST_22  N3   C2   C6   C7    180.00   0.0  0
 0J6  CONST_23  N1   C2   C6   C7      0.00   0.0  0
 0J6  CONST_24  C10  C11  C6   C7      0.00   0.0  0
 0J6  CONST_25  C6   C7   C8   C9      0.00   0.0  0
 0J6  CONST_26  C6   C11  C10  C9      0.00   0.0  0
 0J6  CONST_27  C2   C6   C11  C10   180.00   0.0  0
 0J6  CONST_28  N3   C2   C6   C11     0.00   0.0  0
 0J6  CONST_29  N1   C2   C6   C11   180.00   0.0  0
 0J6  CONST_30  N4   N3   C2   C6    180.00   0.0  0
 0J6  CONST_31  N5   N1   C2   C6    180.00   0.0  0
 0J6  CONST_32  N5   N4   N3   C2      0.00   0.0  0
 0J6  CONST_33  N4   N5   N1   C2      0.00   0.0  0
 0J6  CONST_34  N1   N5   N4   N3      0.00   0.0  0
 0J6  CONST_35  N5   N1   C2   N3      0.00   0.0  0
 0J6  CONST_36  N1   C2   N3   N4      0.00   0.0  0
 0J6  CONST_37  C17  C16  C15  C13   180.00   0.0  0
 0J6  CONST_38  C19  C20  C15  C13   180.00   0.0  0
 0J6  CONST_39  C6   C7   C8   N12   180.00   0.0  0
 0J6  CONST_40  C10  C9   C8   N12   180.00   0.0  0
 0J6  CONST_41  H4   C17  C16  C15   180.00   0.0  0
 0J6  CONST_42  H2   C23  C19  C20     0.00   0.0  0
 0J6  CONST_43  H5   C16  C15  C20   180.00   0.0  0
 0J6  CONST_44  H3   N22  C23  C19   180.00   0.0  0
 0J6  CONST_45  H1   C20  C19  C23     0.00   0.0  0
 0J6  CONST_46  H9   C10  C9   C8    180.00   0.0  0
 0J6  CONST_47  H8   C9   C8   C7    180.00   0.0  0
 0J6  CONST_48  H10  C11  C6   C7    180.00   0.0  0
 0J6  CONST_49  H7   C7   C8   C9    180.00   0.0  0
 0J6  CONST_50  H11  N3   C2   C6      0.00   0.0  0
 0J6  CONST_51  C8   N12  C13  C15   180.00   0.0  0
 0J6  CONST_52  C7   C8   N12  C13     0.00   0.0  0
 0J6  CONST_53  C9   C8   N12  C13   180.00   0.0  0
 0J6  CONST_54  H6   N12  C8   C7    180.00   0.0  0
 0J6  CONST_55  C8   N12  C13  O14     0.00   0.0  0
 0J6  Var_01    C16  C15  C13  O14  -154.91  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
 0J6  plan-1  C6   0.020
 0J6  plan-1  C2   0.020
 0J6  plan-1  N3   0.020
 0J6  plan-1  N4   0.020
 0J6  plan-1  N5   0.020
 0J6  plan-1  N1   0.020
 0J6  plan-1  H11  0.020
 0J6  plan-2  N12  0.020
 0J6  plan-2  C8   0.020
 0J6  plan-2  C7   0.020
 0J6  plan-2  C9   0.020
 0J6  plan-2  C10  0.020
 0J6  plan-2  C11  0.020
 0J6  plan-2  C6   0.020
 0J6  plan-2  C2   0.020
 0J6  plan-2  H7   0.020
 0J6  plan-2  H8   0.020
 0J6  plan-2  H9   0.020
 0J6  plan-2  H10  0.020
 0J6  plan-3  C13  0.020
 0J6  plan-3  C15  0.020
 0J6  plan-3  C20  0.020
 0J6  plan-3  C19  0.020
 0J6  plan-3  C23  0.020
 0J6  plan-3  N22  0.020
 0J6  plan-3  N21  0.020
 0J6  plan-3  C18  0.020
 0J6  plan-3  C17  0.020
 0J6  plan-3  C16  0.020
 0J6  plan-3  H1   0.020
 0J6  plan-3  H2   0.020
 0J6  plan-3  H3   0.020
 0J6  plan-3  H4   0.020
 0J6  plan-3  H5   0.020
 0J6  plan-4  O14  0.020
 0J6  plan-4  C13  0.020
 0J6  plan-4  C15  0.020
 0J6  plan-4  N12  0.020
 0J6  plan-4  C8   0.020
 0J6  plan-4  H6   0.020

