# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 14:19:27 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1H-indazol-7-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2cn[nH]c12
#
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
 10L  10L  '1H-indazol-7-amine       '  ligand  17  10  .  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_10L
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
 10L  N3    N  NH2   0  -0.856  -1.6131   2.0297  -0.1231
 10L  C3    C  CR6   0   0.260  -1.1819   0.7183  -0.0368
 10L  C2    C  CR56  0   0.397   0.1933   0.4050  -0.0320
 10L  C4    C  CR16  0  -0.355  -2.0351  -0.3710  -0.0215
 10L  C5    C  CR16  0  -0.269  -1.5621  -1.6997  -0.0003
 10L  C6    C  CR16  0  -0.352  -0.2208  -1.9956   0.0200
 10L  C1    C  CR56  0  -0.110   0.6742  -0.9117   0.0051
 10L  C1'   C  CR15  0  -0.133   2.0864  -0.7574   0.0010
 10L  N1'   N  N     0  -0.230   2.4228   0.5087  -0.0381
 10L  N9    N  NR15  0  -0.543   1.2885   1.2063  -0.0556
 10L  H31N  H  HNH2  0   0.377  -1.0855   2.6955   0.4213
 10L  H32N  H  HNH2  0   0.381  -2.5996   2.1484   0.0509
 10L  H4    H  HCR6  0   0.256  -3.1050  -0.1973  -0.0240
 10L  H9    H  HNR5  0   0.414   1.3304   2.2101  -0.1141
 10L  H5    H  HCR6  0   0.250  -2.2909  -2.4998   0.0100
 10L  H6    H  HCR6  0   0.246   0.1328  -3.0179   0.0438
 10L  H1'   H  HCR5  0   0.265   2.8435  -1.5265   0.0242

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
 10L  N3   C3    single    1.383  0.020  1.383
 10L  C3   C2    aromatic  1.410  0.020  1.410
 10L  C3   C4    aromatic  1.384  0.020  1.384
 10L  C2   C1    aromatic  1.402  0.020  1.402
 10L  C2   N9    aromatic  1.357  0.020  1.357
 10L  C4   C5    aromatic  1.411  0.020  1.411
 10L  C5   C6    aromatic  1.374  0.020  1.374
 10L  C6   C1    aromatic  1.406  0.020  1.406
 10L  C1   C1'   aromatic  1.421  0.020  1.421
 10L  C1'  N1'   aromatic  1.311  0.020  1.311
 10L  N1'  N9    aromatic  1.332  0.020  1.332
 10L  N3   H31N  single    0.890  0.020  1.040
 10L  N3   H32N  single    0.890  0.020  1.040
 10L  C4   H4    single    0.930  0.020  1.080
 10L  N9   H9    single    0.860  0.020  1.020
 10L  C5   H5    single    0.930  0.020  1.080
 10L  C6   H6    single    0.930  0.020  1.080
 10L  C1'  H1'   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
 10L  H32N  N3   H31N  109.91  3.000
 10L  H32N  N3   C3    113.94  3.000
 10L  H31N  N3   C3    115.40  3.000
 10L  C4    C3   C2    115.23  3.000
 10L  C4    C3   N3    123.70  3.000
 10L  C2    C3   N3    120.98  3.000
 10L  N9    C2   C1    106.15  3.000
 10L  N9    C2   C3    130.96  3.000
 10L  C1    C2   C3    122.89  3.000
 10L  H4    C4   C5    118.81  3.000
 10L  H4    C4   C3    118.85  3.000
 10L  C5    C4   C3    122.34  3.000
 10L  H5    C5   C6    119.87  3.000
 10L  H5    C5   C4    118.08  3.000
 10L  C6    C5   C4    122.05  3.000
 10L  H6    C6   C1    121.38  3.000
 10L  H6    C6   C5    121.53  3.000
 10L  C1    C6   C5    117.09  3.000
 10L  C1'   C1   C6    135.78  3.000
 10L  C1'   C1   C2    103.82  3.000
 10L  C6    C1   C2    120.40  3.000
 10L  H1'   C1'  N1'   120.59  3.000
 10L  H1'   C1'  C1    128.30  3.000
 10L  N1'   C1'  C1    111.11  3.000
 10L  N9    N1'  C1'   106.72  3.000
 10L  H9    N9   N1'   119.19  3.000
 10L  H9    N9   C2    128.57  3.000
 10L  N1'   N9   C2    112.20  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
 10L  CONST_01  C6    C1   C2   C3     0.00  0.0  0
 10L  CONST_02  C1'   C1   C2   C3   180.00  0.0  0
 10L  CONST_03  N1'   N9   C2   C3   180.00  0.0  0
 10L  CONST_04  C6    C5   C4   C3     0.00  0.0  0
 10L  CONST_05  C5    C4   C3   C2     0.00  0.0  0
 10L  CONST_06  C5    C6   C1   C2     0.00  0.0  0
 10L  CONST_07  N1'   C1'  C1   C2     0.00  0.0  0
 10L  CONST_08  C1'   N1'  N9   C2     0.00  0.0  0
 10L  CONST_09  C1    C2   C3   C4     0.00  0.0  0
 10L  CONST_10  N9    C2   C3   C4   180.00  0.0  0
 10L  CONST_11  C1    C6   C5   C4     0.00  0.0  0
 10L  CONST_12  C1'   C1   C6   C5   180.00  0.0  0
 10L  CONST_13  N9    C2   C1   C6   180.00  0.0  0
 10L  CONST_14  N1'   C1'  C1   C6   180.00  0.0  0
 10L  CONST_15  N1'   N9   C2   C1     0.00  0.0  0
 10L  CONST_16  N9    N1'  C1'  C1     0.00  0.0  0
 10L  CONST_17  N9    C2   C1   C1'    0.00  0.0  0
 10L  CONST_18  C1    C2   C3   N3   180.00  0.0  0
 10L  CONST_19  N9    C2   C3   N3     0.00  0.0  0
 10L  CONST_20  C5    C4   C3   N3   180.00  0.0  0
 10L  CONST_21  H9    N9   C2   C3     0.00  0.0  0
 10L  CONST_22  H5    C5   C4   C3   180.00  0.0  0
 10L  CONST_23  H4    C4   C3   C2   180.00  0.0  0
 10L  CONST_24  H6    C6   C1   C2   180.00  0.0  0
 10L  CONST_25  H1'   C1'  C1   C2   180.00  0.0  0
 10L  CONST_27  H32N  N3   C3   C2   180.00  0.0  0

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
 10L  plan-1  N3    0.020
 10L  plan-1  C3    0.020
 10L  plan-1  C2    0.020
 10L  plan-1  C4    0.020
 10L  plan-1  C5    0.020
 10L  plan-1  C6    0.020
 10L  plan-1  C1    0.020
 10L  plan-1  C1'   0.020
 10L  plan-1  N1'   0.020
 10L  plan-1  N9    0.020
 10L  plan-1  H4    0.020
 10L  plan-1  H9    0.020
 10L  plan-1  H5    0.020
 10L  plan-1  H6    0.020
 10L  plan-1  H1'   0.020
 10L  plan-2  N3    0.020
 10L  plan-2  C3    0.020
 10L  plan-2  H31N  0.020
 10L  plan-2  H32N  0.020

