# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 15:50:43 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3-methyl-1H-indazol-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c2cc(O)ccc12
#
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
 XQ0  XQ0  '3-methyl-1H-indazol-6-ol '  ligand  19  11  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XQ0
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
 XQ0  O3    O  OH1   0  -0.634   3.4561  -0.3058   0.0805
 XQ0  C3    C  CR6   0   0.357   2.1301  -0.0634   0.0602
 XQ0  C2    C  CR16  0  -0.396   1.6325   1.2620   0.0418
 XQ0  C4    C  CR16  0  -0.404   1.2817  -1.1538   0.0578
 XQ0  C5    C  CR56  0   0.439  -0.0885  -0.8808   0.0386
 XQ0  C6    C  CR56  0  -0.129  -0.6043   0.4261   0.0233
 XQ0  C1    C  CR16  0  -0.314   0.2800   1.5100   0.0244
 XQ0  N2    N  NR15  0  -0.561  -1.1645  -1.6969   0.0346
 XQ0  N1    N  N     0  -0.265  -2.3228  -1.0152   0.0179
 XQ0  C7    C  CR5   0   0.217  -2.0210   0.2580   0.0111
 XQ0  C8    C  CH3   0  -0.741  -3.0602   1.3221  -0.0048
 XQ0  H3    H  HOH1  0   0.475   3.9519   0.5201   0.0992
 XQ0  H2    H  HCR6  0   0.270   2.3314   2.0903   0.0420
 XQ0  H4    H  HCR6  0   0.271   1.6687  -2.1649   0.0718
 XQ0  H1    H  HCR6  0   0.259  -0.0842   2.5298   0.0118
 XQ0  HA    H  HNR5  0   0.411  -1.1794  -2.7028   0.0391
 XQ0  H81C  H  HCH3  0   0.248  -2.9596   1.9582  -0.8855
 XQ0  H82C  H  HCH3  0   0.251  -4.0595   0.8903  -0.0112
 XQ0  H83C  H  HCH3  0   0.248  -2.9751   1.9681   0.8703

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
 XQ0  O3  C3    single    1.348  0.020  1.348
 XQ0  C3  C2    aromatic  1.416  0.020  1.416
 XQ0  C3  C4    aromatic  1.382  0.020  1.382
 XQ0  C2  C1    aromatic  1.375  0.020  1.375
 XQ0  C4  C5    aromatic  1.397  0.020  1.397
 XQ0  C5  C6    aromatic  1.405  0.020  1.405
 XQ0  C5  N2    aromatic  1.350  0.020  1.350
 XQ0  C6  C1    aromatic  1.399  0.020  1.399
 XQ0  C6  C7    aromatic  1.427  0.020  1.427
 XQ0  N2  N1    aromatic  1.344  0.020  1.344
 XQ0  N1  C7    aromatic  1.309  0.020  1.309
 XQ0  C7  C8    single    1.487  0.020  1.487
 XQ0  O3  H3    single    0.850  0.020  0.980
 XQ0  C2  H2    single    0.930  0.020  1.080
 XQ0  C4  H4    single    0.930  0.020  1.080
 XQ0  C1  H1    single    0.930  0.020  1.080
 XQ0  N2  HA    single    0.860  0.020  1.020
 XQ0  C8  H81C  single    0.970  0.020  1.090
 XQ0  C8  H82C  single    0.970  0.020  1.090
 XQ0  C8  H83C  single    0.970  0.020  1.090

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
 XQ0  H3    O3  C3    110.63  3.000
 XQ0  C4    C3  C2    121.53  3.000
 XQ0  C4    C3  O3    117.53  3.000
 XQ0  C2    C3  O3    120.94  3.000
 XQ0  H2    C2  C1    119.76  3.000
 XQ0  H2    C2  C3    119.26  3.000
 XQ0  C1    C2  C3    120.97  3.000
 XQ0  H4    C4  C5    122.22  3.000
 XQ0  H4    C4  C3    121.16  3.000
 XQ0  C5    C4  C3    116.61  3.000
 XQ0  N2    C5  C6    105.64  3.000
 XQ0  N2    C5  C4    131.55  3.000
 XQ0  C6    C5  C4    122.81  3.000
 XQ0  C7    C6  C1    135.97  3.000
 XQ0  C7    C6  C5    104.78  3.000
 XQ0  C1    C6  C5    119.25  3.000
 XQ0  H1    C1  C6    121.13  3.000
 XQ0  H1    C1  C2    120.05  3.000
 XQ0  C6    C1  C2    118.82  3.000
 XQ0  HA    N2  N1    119.64  3.000
 XQ0  HA    N2  C5    128.02  3.000
 XQ0  N1    N2  C5    112.34  3.000
 XQ0  C7    N1  N2    107.15  3.000
 XQ0  C8    C7  N1    122.35  3.000
 XQ0  C8    C7  C6    127.56  3.000
 XQ0  N1    C7  C6    110.10  3.000
 XQ0  H83C  C8  H82C  108.13  3.000
 XQ0  H83C  C8  H81C  107.16  3.000
 XQ0  H82C  C8  H81C  108.12  3.000
 XQ0  H83C  C8  C7    111.13  3.000
 XQ0  H82C  C8  C7    110.96  3.000
 XQ0  H81C  C8  C7    111.18  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
 XQ0  CONST_01  C6    C1  C2  C3    0.00   0.0  0
 XQ0  CONST_02  C6    C5  C4  C3    0.00   0.0  0
 XQ0  CONST_03  N2    C5  C4  C3  180.00   0.0  0
 XQ0  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 XQ0  CONST_05  C5    C6  C1  C2    0.00   0.0  0
 XQ0  CONST_06  C7    C6  C1  C2  180.00   0.0  0
 XQ0  CONST_07  C1    C2  C3  C4    0.00   0.0  0
 XQ0  CONST_08  C1    C6  C5  C4    0.00   0.0  0
 XQ0  CONST_09  C7    C6  C5  C4  180.00   0.0  0
 XQ0  CONST_10  N1    N2  C5  C4  180.00   0.0  0
 XQ0  CONST_11  N1    C7  C6  C5    0.00   0.0  0
 XQ0  CONST_12  C7    N1  N2  C5    0.00   0.0  0
 XQ0  CONST_13  N1    N2  C5  C6    0.00   0.0  0
 XQ0  CONST_14  N2    N1  C7  C6    0.00   0.0  0
 XQ0  CONST_15  N2    C5  C6  C1  180.00   0.0  0
 XQ0  CONST_16  N1    C7  C6  C1  180.00   0.0  0
 XQ0  CONST_17  C7    C6  C5  N2    0.00   0.0  0
 XQ0  CONST_18  C1    C2  C3  O3  180.00   0.0  0
 XQ0  CONST_19  C5    C4  C3  O3  180.00   0.0  0
 XQ0  CONST_20  C8    C7  C6  C5  180.00   0.0  0
 XQ0  CONST_21  C8    C7  C6  C1    0.00   0.0  0
 XQ0  CONST_22  C8    C7  N1  N2  180.00   0.0  0
 XQ0  CONST_23  H1    C1  C2  C3  180.00   0.0  0
 XQ0  CONST_24  H4    C4  C3  C2  180.00   0.0  0
 XQ0  CONST_25  H2    C2  C3  C4  180.00   0.0  0
 XQ0  CONST_26  HA    N2  C5  C4    0.00   0.0  0
 XQ0  Var_01    H81C  C8  C7  C6   59.65  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
 XQ0  plan-1  O3  0.020
 XQ0  plan-1  C3  0.020
 XQ0  plan-1  C2  0.020
 XQ0  plan-1  C4  0.020
 XQ0  plan-1  C5  0.020
 XQ0  plan-1  C6  0.020
 XQ0  plan-1  C1  0.020
 XQ0  plan-1  N2  0.020
 XQ0  plan-1  N1  0.020
 XQ0  plan-1  C7  0.020
 XQ0  plan-1  C8  0.020
 XQ0  plan-1  H2  0.020
 XQ0  plan-1  H4  0.020
 XQ0  plan-1  H1  0.020
 XQ0  plan-1  HA  0.020

