# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:12:09 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1H-indazol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2cn[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
 2K4  2K4  '1H-indazol-6-ol          '  ligand  16  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2K4
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
 2K4  C5   C  CR16  0  -0.439   0.8559  -1.0305  -0.1283
 2K4  C2   C  CR56  0   0.438  -0.4645  -0.5722  -0.0573
 2K4  N6   N  NR15  0  -0.553  -1.6416  -1.2354  -0.0334
 2K4  N7   N  N     0  -0.239  -2.6940  -0.4092   0.0418
 2K4  C3   C  CR15  0  -0.123  -2.2125   0.8069   0.0670
 2K4  C1   C  CR56  0  -0.117  -0.7932   0.7923   0.0071
 2K4  C4   C  CR16  0  -0.302   0.2359   1.7445   0.0002
 2K4  C8   C  CR16  0  -0.347   1.5368   1.3134  -0.0689
 2K4  C9   C  CR6   0   0.354   1.8457  -0.0686  -0.1330
 2K4  O10  O  OH1   0  -0.633   3.1556  -0.3778  -0.1975
 2K4  H5   H  HCR6  0   0.280   1.0876  -2.0878  -0.1775
 2K4  H6   H  HNR5  0   0.414  -1.7916  -2.2303  -0.0624
 2K4  H3   H  HCR5  0   0.266  -2.8732   1.6584   0.1276
 2K4  H4   H  HCR6  0   0.259   0.0154   2.8031   0.0487
 2K4  H8   H  HCR6  0   0.265   2.3505   2.0271  -0.0745
 2K4  H10  H  HOH1  0   0.475   3.2758  -1.3335  -0.2321

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
 2K4  C5   C2   aromatic  1.399  0.020  1.399
 2K4  C5   C9   aromatic  1.380  0.020  1.380
 2K4  C2   N6   aromatic  1.351  0.020  1.351
 2K4  C2   C1   aromatic  1.405  0.020  1.405
 2K4  N6   N7   aromatic  1.340  0.020  1.340
 2K4  N7   C3   aromatic  1.308  0.020  1.308
 2K4  C3   C1   aromatic  1.421  0.020  1.421
 2K4  C1   C4   aromatic  1.402  0.020  1.402
 2K4  C4   C8   aromatic  1.372  0.020  1.372
 2K4  C8   C9   aromatic  1.417  0.020  1.417
 2K4  C9   O10  single    1.347  0.020  1.347
 2K4  C5   H5   single    0.930  0.020  1.080
 2K4  N6   H6   single    0.860  0.020  1.020
 2K4  C3   H3   single    0.930  0.020  1.080
 2K4  C4   H4   single    0.930  0.020  1.080
 2K4  C8   H8   single    0.930  0.020  1.080
 2K4  O10  H10  single    0.850  0.020  0.980

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
 2K4  H5   C5   C9  121.77  3.000
 2K4  H5   C5   C2  121.58  3.000
 2K4  C9   C5   C2  116.65  3.000
 2K4  C1   C2   N6  105.78  3.000
 2K4  C1   C2   C5  122.76  3.000
 2K4  N6   C2   C5  131.46  3.000
 2K4  H6   N6   N7  119.60  3.000
 2K4  H6   N6   C2  127.91  3.000
 2K4  N7   N6   C2  112.49  3.000
 2K4  C3   N7   N6  106.57  3.000
 2K4  H3   C3   C1  128.46  3.000
 2K4  H3   C3   N7  120.60  3.000
 2K4  C1   C3   N7  110.94  3.000
 2K4  C4   C1   C3  136.60  3.000
 2K4  C4   C1   C2  119.18  3.000
 2K4  C3   C1   C2  104.22  3.000
 2K4  H4   C4   C8  120.18  3.000
 2K4  H4   C4   C1  120.96  3.000
 2K4  C8   C4   C1  118.86  3.000
 2K4  H8   C8   C9  118.61  3.000
 2K4  H8   C8   C4  120.38  3.000
 2K4  C9   C8   C4  121.01  3.000
 2K4  O10  C9   C8  115.96  3.000
 2K4  O10  C9   C5  122.50  3.000
 2K4  C8   C9   C5  121.53  3.000
 2K4  H10  O10  C9  110.52  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
 2K4  CONST_01  N7   N6  C2  C5  180.00  0.0  0
 2K4  CONST_02  C3   C1  C2  C5  180.00  0.0  0
 2K4  CONST_03  C4   C1  C2  C5    0.00  0.0  0
 2K4  CONST_04  C4   C8  C9  C5    0.00  0.0  0
 2K4  CONST_05  C8   C9  C5  C2    0.00  0.0  0
 2K4  CONST_06  C3   N7  N6  C2    0.00  0.0  0
 2K4  CONST_07  N7   C3  C1  C2    0.00  0.0  0
 2K4  CONST_08  C8   C4  C1  C2    0.00  0.0  0
 2K4  CONST_09  C9   C5  C2  N6  180.00  0.0  0
 2K4  CONST_10  C3   C1  C2  N6    0.00  0.0  0
 2K4  CONST_11  C4   C1  C2  N6  180.00  0.0  0
 2K4  CONST_12  C1   C3  N7  N6    0.00  0.0  0
 2K4  CONST_13  C1   C2  N6  N7    0.00  0.0  0
 2K4  CONST_14  C4   C1  C3  N7  180.00  0.0  0
 2K4  CONST_15  C8   C4  C1  C3  180.00  0.0  0
 2K4  CONST_16  C9   C5  C2  C1    0.00  0.0  0
 2K4  CONST_17  C9   C8  C4  C1    0.00  0.0  0
 2K4  CONST_18  O10  C9  C5  C2  180.00  0.0  0
 2K4  CONST_19  O10  C9  C8  C4  180.00  0.0  0
 2K4  CONST_20  H6   N6  C2  C5    0.00  0.0  0
 2K4  CONST_21  H8   C8  C9  C5  180.00  0.0  0
 2K4  CONST_22  H3   C3  C1  C2  180.00  0.0  0
 2K4  CONST_23  H4   C4  C1  C2  180.00  0.0  0
 2K4  CONST_24  H5   C5  C2  N6    0.00  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
 2K4  plan-1  C5   0.020
 2K4  plan-1  C2   0.020
 2K4  plan-1  N6   0.020
 2K4  plan-1  N7   0.020
 2K4  plan-1  C3   0.020
 2K4  plan-1  C1   0.020
 2K4  plan-1  C4   0.020
 2K4  plan-1  C8   0.020
 2K4  plan-1  C9   0.020
 2K4  plan-1  O10  0.020
 2K4  plan-1  H5   0.020
 2K4  plan-1  H6   0.020
 2K4  plan-1  H3   0.020
 2K4  plan-1  H4   0.020
 2K4  plan-1  H8   0.020

