# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:01:43 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 1H-indazole-3-carbohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1n[nH]c2ccccc12
#
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
 Z19  Z19  1H-indazole-3-carbohydrazide  ligand  21  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z19
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
 Z19  N1    N  N     0  -0.244   0.5199  -1.5742  -0.1117
 Z19  N2    N  NR15  0  -0.529  -0.7562  -1.9139  -0.1007
 Z19  C3    C  CR56  0   0.418  -1.5790  -0.8369  -0.0362
 Z19  C4    C  CR56  0  -0.068  -0.7392   0.2894  -0.0032
 Z19  C5    C  CR5   0   0.070   0.5732  -0.2617  -0.0545
 Z19  C6    C  C     0   0.509   1.8550   0.4783  -0.0470
 Z19  N7    N  NH1   0  -0.532   2.9486  -0.2999  -0.1126
 Z19  N8    N  NH2   0  -0.635   4.2160   0.2523  -0.1165
 Z19  O9    O  O     0  -0.473   1.8659   1.6974   0.0150
 Z19  C10   C  CR16  0  -0.289  -2.9737  -0.7402  -0.0025
 Z19  C11   C  CR16  0  -0.267  -3.5005   0.5286   0.0652
 Z19  C12   C  CR16  0  -0.261  -2.6764   1.6734   0.0996
 Z19  C13   C  CR16  0  -0.329  -1.3049   1.5716   0.0665
 Z19  HN2   H  HNR5  0   0.425  -1.0141  -2.8875  -0.1382
 Z19  HN7   H  HNH1  0   0.406   2.8366  -1.3030  -0.1615
 Z19  HN8   H  HNH2  0   0.372   4.7391  -0.1185   0.6664
 Z19  HN8A  H  HNH2  0   0.372   4.6955  -0.0299  -0.9618
 Z19  H10   H  HCR6  0   0.275  -3.6067  -1.6167  -0.0287
 Z19  H11   H  HCR6  0   0.264  -4.5749   0.6543   0.0922
 Z19  H12   H  HCR6  0   0.259  -3.1394   2.6499   0.1544
 Z19  H13   H  HCR6  0   0.258  -0.6790   2.4518   0.0936

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
 Z19  N1   N2    aromatic  1.321  0.020  1.321
 Z19  N1   C5    aromatic  1.315  0.020  1.315
 Z19  N2   C3    aromatic  1.357  0.020  1.357
 Z19  C3   C4    aromatic  1.405  0.020  1.405
 Z19  C3   C10   aromatic  1.398  0.020  1.398
 Z19  C4   C5    aromatic  1.424  0.020  1.424
 Z19  C4   C13   aromatic  1.403  0.020  1.403
 Z19  C5   C6    single    1.480  0.020  1.480
 Z19  C6   N7    single    1.344  0.020  1.344
 Z19  C6   O9    double    1.221  0.020  1.221
 Z19  N7   N8    single    1.382  0.020  1.382
 Z19  C10  C11   aromatic  1.375  0.020  1.375
 Z19  C11  C12   aromatic  1.411  0.020  1.411
 Z19  C12  C13   aromatic  1.376  0.020  1.376
 Z19  N2   HN2   single    0.860  0.020  1.020
 Z19  N7   HN7   single    0.860  0.020  1.020
 Z19  N8   HN8   single    0.890  0.020  1.040
 Z19  N8   HN8A  single    0.890  0.020  1.040
 Z19  C10  H10   single    0.930  0.020  1.080
 Z19  C11  H11   single    0.930  0.020  1.080
 Z19  C12  H12   single    0.930  0.020  1.080
 Z19  C13  H13   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
 Z19  C5    N1   N2   107.19  3.000
 Z19  HN2   N2   C3   127.83  3.000
 Z19  HN2   N2   N1   119.70  3.000
 Z19  C3    N2   N1   112.47  3.000
 Z19  C10   C3   C4   122.68  3.000
 Z19  C10   C3   N2   131.36  3.000
 Z19  C4    C3   N2   105.96  3.000
 Z19  C13   C4   C5   136.63  3.000
 Z19  C13   C4   C3   119.51  3.000
 Z19  C5    C4   C3   103.86  3.000
 Z19  C6    C5   C4   127.18  3.000
 Z19  C6    C5   N1   122.30  3.000
 Z19  C4    C5   N1   110.52  3.000
 Z19  O9    C6   N7   124.99  3.000
 Z19  O9    C6   C5   120.48  3.000
 Z19  N7    C6   C5   114.52  3.000
 Z19  HN7   N7   N8   119.86  3.000
 Z19  HN7   N7   C6   119.14  3.000
 Z19  N8    N7   C6   120.99  3.000
 Z19  HN8A  N8   HN8  107.40  3.000
 Z19  HN8A  N8   N7   108.99  3.000
 Z19  HN8   N8   N7   108.99  3.000
 Z19  H10   C10  C11  121.64  3.000
 Z19  H10   C10  C3   121.81  3.000
 Z19  C11   C10  C3   116.55  3.000
 Z19  H11   C11  C12  119.01  3.000
 Z19  H11   C11  C10  119.26  3.000
 Z19  C12   C11  C10  121.73  3.000
 Z19  H12   C12  C13  119.64  3.000
 Z19  H12   C12  C11  118.92  3.000
 Z19  C13   C12  C11  121.44  3.000
 Z19  H13   C13  C12  121.11  3.000
 Z19  H13   C13  C4   120.80  3.000
 Z19  C12   C13  C4   118.08  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
 Z19  CONST_01  C4   C3   N2   N1     0.00   0.0  0
 Z19  CONST_02  C10  C3   N2   N1   180.00   0.0  0
 Z19  CONST_03  C3   C4   C5   N1     0.00   0.0  0
 Z19  CONST_04  C13  C4   C5   N1   180.00   0.0  0
 Z19  CONST_05  C4   C5   N1   N2     0.00   0.0  0
 Z19  CONST_06  C5   C4   C3   N2     0.00   0.0  0
 Z19  CONST_07  C13  C4   C3   N2   180.00   0.0  0
 Z19  CONST_08  C11  C10  C3   N2   180.00   0.0  0
 Z19  CONST_09  C5   N1   N2   C3     0.00   0.0  0
 Z19  CONST_10  C12  C13  C4   C3     0.00   0.0  0
 Z19  CONST_11  C12  C11  C10  C3     0.00   0.0  0
 Z19  CONST_12  C11  C10  C3   C4     0.00   0.0  0
 Z19  CONST_13  C11  C12  C13  C4     0.00   0.0  0
 Z19  CONST_14  C10  C3   C4   C5   180.00   0.0  0
 Z19  CONST_15  C12  C13  C4   C5   180.00   0.0  0
 Z19  CONST_16  C13  C4   C3   C10    0.00   0.0  0
 Z19  CONST_17  C13  C12  C11  C10    0.00   0.0  0
 Z19  CONST_18  C6   C5   N1   N2   180.00   0.0  0
 Z19  CONST_19  C6   C5   C4   C3   180.00   0.0  0
 Z19  CONST_20  C13  C4   C5   C6     0.00   0.0  0
 Z19  CONST_21  H10  C10  C3   N2     0.00   0.0  0
 Z19  CONST_22  H13  C13  C4   C3   180.00   0.0  0
 Z19  CONST_23  H11  C11  C10  C3   180.00   0.0  0
 Z19  CONST_24  HN2  N2   C3   C4   180.00   0.0  0
 Z19  CONST_25  H12  C12  C13  C4   180.00   0.0  0
 Z19  CONST_26  N8   N7   C6   C5   180.00   0.0  0
 Z19  CONST_27  HN7  N7   C6   C5     0.00   0.0  0
 Z19  CONST_28  O9   C6   N7   N8     0.00   0.0  0
 Z19  Var_01    N7   C6   C5   N1     0.44  30.0  2
 Z19  Var_02    HN8  N8   N7   C6   121.83  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
 Z19  plan-1  N1   0.020
 Z19  plan-1  N2   0.020
 Z19  plan-1  C3   0.020
 Z19  plan-1  C4   0.020
 Z19  plan-1  C5   0.020
 Z19  plan-1  C6   0.020
 Z19  plan-1  C10  0.020
 Z19  plan-1  C11  0.020
 Z19  plan-1  C12  0.020
 Z19  plan-1  C13  0.020
 Z19  plan-1  HN2  0.020
 Z19  plan-1  H10  0.020
 Z19  plan-1  H11  0.020
 Z19  plan-1  H12  0.020
 Z19  plan-1  H13  0.020
 Z19  plan-2  C5   0.020
 Z19  plan-2  C6   0.020
 Z19  plan-2  N7   0.020
 Z19  plan-2  N8   0.020
 Z19  plan-2  O9   0.020
 Z19  plan-2  HN7  0.020

