# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 23:23:55 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N-(1H-indazol-6-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc2cn[nH]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
 LHR  LHR  "N-(1H-indazol-6-yl)acetamide"
  ligand  22  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LHR
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
 LHR  N1  N  NH1   0  -0.731  56.8833  18.7867  84.0092
 LHR  N3  N  NR15  0  -0.555  57.0879  20.8152  88.5009
 LHR  C4  C  CR16  0  -0.359  56.2663  17.6965  86.0357
 LHR  C5  C  CR16  0  -0.303  56.0873  17.6298  87.3927
 LHR  C6  C  CR56  0  -0.114  56.3982  18.7565  88.1657
 LHR  C7  C  CR15  0  -0.125  56.3648  19.1119  89.5400
 LHR  C8  C  CR56  0   0.464  56.8793  19.9065  87.5209
 LHR  C1  C  CH3   0  -0.786  57.2861  19.2565  81.6882
 LHR  C2  C  C     0   0.501  57.3056  19.7294  83.1209
 LHR  O1  O  O     0  -0.457  57.6601  20.8480  83.4424
 LHR  C3  C  CR6   0   0.370  56.7553  18.8701  85.3970
 LHR  N2  N  N     0  -0.232  56.7790  20.3417  89.7130
 LHR  C9  C  CR16  0  -0.390  57.0698  19.9956  86.1375
 LHR  H1  H  HNH1  0   0.418  56.6174  17.8980  83.6112
 LHR  H2  H  HNR5  0   0.413  57.4300  21.7576  88.4051
 LHR  H3  H  HCR6  0   0.268  56.0278  16.8325  85.4268
 LHR  H4  H  HCR6  0   0.258  55.7127  16.7225  87.8486
 LHR  H5  H  HCR5  0   0.264  56.0543  18.5121  90.3823
 LHR  H6  H  HCH3  0   0.266  57.6825  20.0287  81.0349
 LHR  H7  H  HCH3  0   0.267  57.8807  18.3504  81.5659
 LHR  H8  H  HCH3  0   0.270  56.2675  19.0220  81.3754
 LHR  H9  H  HCR6  0   0.290  57.4424  20.8990  85.6842

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
 LHR  C1  C2  single    1.509  0.020  1.509
 LHR  C2  O1  double    1.217  0.020  1.217
 LHR  C2  N1  single    1.362  0.020  1.362
 LHR  N1  C3  single    1.396  0.020  1.396
 LHR  C3  C4  aromatic  1.423  0.020  1.423
 LHR  C3  C9  aromatic  1.383  0.020  1.383
 LHR  C4  C5  aromatic  1.370  0.020  1.370
 LHR  C9  C8  aromatic  1.399  0.020  1.399
 LHR  C5  C6  aromatic  1.401  0.020  1.401
 LHR  C8  C6  aromatic  1.403  0.020  1.403
 LHR  C8  N3  aromatic  1.353  0.020  1.353
 LHR  C6  C7  aromatic  1.420  0.020  1.420
 LHR  N3  N2  aromatic  1.337  0.020  1.337
 LHR  C7  N2  aromatic  1.309  0.020  1.309
 LHR  N1  H1  single    0.860  0.020  1.020
 LHR  N3  H2  single    0.860  0.020  1.020
 LHR  C4  H3  single    0.930  0.020  1.080
 LHR  C5  H4  single    0.930  0.020  1.080
 LHR  C7  H5  single    0.930  0.020  1.080
 LHR  C1  H6  single    0.970  0.020  1.090
 LHR  C1  H7  single    0.970  0.020  1.090
 LHR  C1  H8  single    0.970  0.020  1.090
 LHR  C9  H9  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
 LHR  H1  N1  C3  114.86  3.000
 LHR  H1  N1  C2  115.71  3.000
 LHR  C3  N1  C2  129.44  3.000
 LHR  H2  N3  N2  119.73  3.000
 LHR  H2  N3  C8  127.74  3.000
 LHR  N2  N3  C8  112.52  3.000
 LHR  H3  C4  C3  118.76  3.000
 LHR  H3  C4  C5  119.27  3.000
 LHR  C3  C4  C5  121.97  3.000
 LHR  H4  C5  C6  121.23  3.000
 LHR  H4  C5  C4  120.21  3.000
 LHR  C6  C5  C4  118.57  3.000
 LHR  C8  C6  C7  104.33  3.000
 LHR  C7  C6  C5  136.89  3.000
 LHR  C8  C6  C5  118.78  3.000
 LHR  H5  C7  N2  120.64  3.000
 LHR  H5  C7  C6  128.52  3.000
 LHR  N2  C7  C6  110.83  3.000
 LHR  C9  C8  C6  123.58  3.000
 LHR  C6  C8  N3  105.70  3.000
 LHR  C9  C8  N3  130.73  3.000
 LHR  H8  C1  H7  107.35  3.000
 LHR  H8  C1  H6  108.73  3.000
 LHR  H7  C1  H6  108.91  3.000
 LHR  H8  C1  C2  110.58  3.000
 LHR  H7  C1  C2  111.09  3.000
 LHR  H6  C1  C2  110.10  3.000
 LHR  O1  C2  C1  122.88  3.000
 LHR  O1  C2  N1  123.65  3.000
 LHR  C1  C2  N1  113.47  3.000
 LHR  C9  C3  C4  120.59  3.000
 LHR  C9  C3  N1  124.04  3.000
 LHR  C4  C3  N1  115.37  3.000
 LHR  C7  N2  N3  106.61  3.000
 LHR  H9  C9  C3  122.39  3.000
 LHR  H9  C9  C8  121.10  3.000
 LHR  C3  C9  C8  116.51  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
 LHR  CONST_01  C3  C9  C8  N3   180.00   0.0  0
 LHR  CONST_02  C5  C6  C8  N3   180.00   0.0  0
 LHR  CONST_03  C7  C6  C8  N3     0.00   0.0  0
 LHR  CONST_04  C6  C7  N2  N3     0.00   0.0  0
 LHR  CONST_05  C8  C9  C3  C4     0.00   0.0  0
 LHR  CONST_06  C8  C6  C5  C4     0.00   0.0  0
 LHR  CONST_07  C7  C6  C5  C4   180.00   0.0  0
 LHR  CONST_08  C9  C3  C4  C5     0.00   0.0  0
 LHR  CONST_09  C9  C8  C6  C5     0.00   0.0  0
 LHR  CONST_10  N2  C7  C6  C5   180.00   0.0  0
 LHR  CONST_11  C3  C4  C5  C6     0.00   0.0  0
 LHR  CONST_12  C3  C9  C8  C6     0.00   0.0  0
 LHR  CONST_13  N2  N3  C8  C6     0.00   0.0  0
 LHR  CONST_14  C9  C8  C6  C7   180.00   0.0  0
 LHR  CONST_15  C8  N3  N2  C7     0.00   0.0  0
 LHR  CONST_16  N2  C7  C6  C8     0.00   0.0  0
 LHR  CONST_17  C9  C8  N3  N2   180.00   0.0  0
 LHR  CONST_18  C5  C4  C3  N1   180.00   0.0  0
 LHR  CONST_19  C8  C9  C3  N1   180.00   0.0  0
 LHR  CONST_20  H9  C9  C8  N3     0.00   0.0  0
 LHR  CONST_21  H5  C7  N2  N3   180.00   0.0  0
 LHR  CONST_22  H9  C9  C3  C4   180.00   0.0  0
 LHR  CONST_23  H5  C7  C6  C5     0.00   0.0  0
 LHR  CONST_24  H3  C4  C5  C6   180.00   0.0  0
 LHR  CONST_25  H9  C9  C8  C6   180.00   0.0  0
 LHR  CONST_26  H2  N3  C8  C6   180.00   0.0  0
 LHR  CONST_27  H4  C5  C6  C7     0.00   0.0  0
 LHR  CONST_28  H2  N3  N2  C7   180.00   0.0  0
 LHR  CONST_29  H4  C5  C6  C8   180.00   0.0  0
 LHR  CONST_30  H5  C7  C6  C8   180.00   0.0  0
 LHR  CONST_31  H4  C5  C4  C3   180.00   0.0  0
 LHR  CONST_32  H3  C4  C3  C9   180.00   0.0  0
 LHR  CONST_33  H2  N3  C8  C9     0.00   0.0  0
 LHR  CONST_34  C2  N1  C3  C4   180.00   0.0  0
 LHR  CONST_35  C9  C3  N1  C2     0.00   0.0  0
 LHR  CONST_36  H1  N1  C3  C4     0.00   0.0  0
 LHR  CONST_37  H1  N1  C3  C9   180.00   0.0  0
 LHR  CONST_38  C3  N1  C2  C1   180.00   0.0  0
 LHR  CONST_39  C3  N1  C2  O1     0.00   0.0  0
 LHR  CONST_40  H1  N1  C2  C1     0.00   0.0  0
 LHR  CONST_41  H1  N1  C2  O1   180.00   0.0  0
 LHR  Var_01    H6  C1  C2  N1  -176.93  30.0  3
 LHR  Var_02    H7  C1  C2  N1   -56.20  30.0  3
 LHR  Var_03    H8  C1  C2  N1    62.89  30.0  3
 LHR  Var_04    H6  C1  C2  O1     3.37  30.0  3
 LHR  Var_05    H7  C1  C2  O1   124.10  30.0  3
 LHR  Var_06    H8  C1  C2  O1  -116.81  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
 LHR  plan-1  N1  0.020
 LHR  plan-1  N3  0.020
 LHR  plan-1  C4  0.020
 LHR  plan-1  C5  0.020
 LHR  plan-1  C6  0.020
 LHR  plan-1  C7  0.020
 LHR  plan-1  C8  0.020
 LHR  plan-1  C3  0.020
 LHR  plan-1  N2  0.020
 LHR  plan-1  C9  0.020
 LHR  plan-1  H2  0.020
 LHR  plan-1  H3  0.020
 LHR  plan-1  H4  0.020
 LHR  plan-1  H5  0.020
 LHR  plan-1  H9  0.020
 LHR  plan-2  N1  0.020
 LHR  plan-2  C1  0.020
 LHR  plan-2  C2  0.020
 LHR  plan-2  O1  0.020
 LHR  plan-2  C3  0.020
 LHR  plan-2  H1  0.020

