# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:01:14 2021
#   Inital geometry file: a 51 line input string
#   Ligand name: 5-methoxy-1~{H}-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]ncc2c1
#
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
 SVT  SVT  '5-methoxy-1~{H}-indazole '  ligand  19  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SVT
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
 SVT  C1  C  CR6   0   0.371  194.7485  -32.2695  82.0274
 SVT  C2  C  CR16  0  -0.344  195.8189  -33.1875  82.1898
 SVT  C3  C  CR16  0  -0.271  196.9805  -32.8440  82.8319
 SVT  C7  C  CR15  0  -0.138  196.5120  -29.4393  83.8006
 SVT  C   C  CH3   0  -0.436  192.5644  -31.9213  81.1784
 SVT  O   O  O2    0  -0.476  193.6761  -32.7682  81.3739
 SVT  C6  C  CR16  0  -0.467  194.8414  -30.9835  82.5140
 SVT  C5  C  CR56  0  -0.063  196.0281  -30.6180  83.1745
 SVT  N   N  N     0  -0.230  197.7197  -29.6270  84.2797
 SVT  N1  N  NR15  0  -0.542  198.0556  -30.8826  83.9958
 SVT  C4  C  CR56  0   0.388  197.0749  -31.5372  83.3274
 SVT  H1  H  HCR6  0   0.268  195.7027  -34.1871  81.7892
 SVT  H2  H  HCR6  0   0.274  197.7848  -33.5585  82.9457
 SVT  H3  H  HCR5  0   0.263  196.0218  -28.4836  83.9089
 SVT  H4  H  HCH3  0   0.259  191.8194  -32.5032  80.6409
 SVT  H5  H  HCH3  0   0.225  192.1326  -31.5873  82.1262
 SVT  H6  H  HCH3  0   0.225  192.8200  -31.0415  80.5815
 SVT  H7  H  HCR6  0   0.277  194.0431  -30.2616  82.4028
 SVT  H8  H  HNR5  0   0.415  198.9540  -31.2371  84.2788

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
 SVT  C   O   single    1.411  0.020  1.411
 SVT  O   C1  single    1.351  0.020  1.351
 SVT  C1  C2  aromatic  1.420  0.020  1.420
 SVT  C1  C6  aromatic  1.378  0.020  1.378
 SVT  C2  C3  aromatic  1.371  0.020  1.371
 SVT  C6  C5  aromatic  1.406  0.020  1.406
 SVT  C3  C4  aromatic  1.401  0.020  1.401
 SVT  C5  C4  aromatic  1.401  0.020  1.401
 SVT  C5  C7  aromatic  1.420  0.020  1.420
 SVT  C4  N1  aromatic  1.355  0.020  1.355
 SVT  C7  N   aromatic  1.313  0.020  1.313
 SVT  N1  N   aromatic  1.330  0.020  1.330
 SVT  C2  H1  single    0.930  0.020  1.080
 SVT  C3  H2  single    0.930  0.020  1.080
 SVT  C7  H3  single    0.930  0.020  1.080
 SVT  C   H4  single    0.970  0.020  1.090
 SVT  C   H5  single    0.970  0.020  1.090
 SVT  C   H6  single    0.970  0.020  1.090
 SVT  C6  H7  single    0.930  0.020  1.080
 SVT  N1  H8  single    0.860  0.020  1.020

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
 SVT  C6  C1  O   124.66  3.000
 SVT  C6  C1  C2  120.81  3.000
 SVT  O   C1  C2  114.53  3.000
 SVT  H1  C2  C3  119.70  3.000
 SVT  H1  C2  C1  118.27  3.000
 SVT  C3  C2  C1  122.04  3.000
 SVT  H2  C3  C4  121.92  3.000
 SVT  H2  C3  C2  120.91  3.000
 SVT  C4  C3  C2  117.16  3.000
 SVT  H3  C7  N   120.51  3.000
 SVT  H3  C7  C5  128.65  3.000
 SVT  N   C7  C5  110.85  3.000
 SVT  H6  C   H5  108.64  3.000
 SVT  H6  C   H4  108.72  3.000
 SVT  H5  C   H4  108.74  3.000
 SVT  H6  C   O   111.98  3.000
 SVT  H5  C   O   111.97  3.000
 SVT  H4  C   O   106.68  3.000
 SVT  C   O   C1  118.08  3.000
 SVT  H7  C6  C5  119.83  3.000
 SVT  H7  C6  C1  122.45  3.000
 SVT  C5  C6  C1  117.72  3.000
 SVT  C4  C5  C6  120.73  3.000
 SVT  C4  C5  C7  104.00  3.000
 SVT  C6  C5  C7  135.27  3.000
 SVT  N1  N   C7  106.82  3.000
 SVT  H8  N1  C4  127.91  3.000
 SVT  H8  N1  N   119.86  3.000
 SVT  C4  N1  N   112.23  3.000
 SVT  N1  C4  C5  106.11  3.000
 SVT  N1  C4  C3  132.36  3.000
 SVT  C5  C4  C3  121.53  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
 SVT  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 SVT  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 SVT  CONST_03  C7  C5  C6  C1  180.00   0.0  0
 SVT  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 SVT  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 SVT  CONST_06  N1  C4  C3  C2  180.00   0.0  0
 SVT  CONST_07  C6  C1  C2  C3    0.00   0.0  0
 SVT  CONST_08  C6  C5  C4  C3    0.00   0.0  0
 SVT  CONST_09  C7  C5  C4  C3  180.00   0.0  0
 SVT  CONST_10  N   N1  C4  C3  180.00   0.0  0
 SVT  CONST_11  N1  C4  C5  C7    0.00   0.0  0
 SVT  CONST_12  C4  N1  N   C7    0.00   0.0  0
 SVT  CONST_13  N1  C4  C5  C6  180.00   0.0  0
 SVT  CONST_14  N   C7  C5  C6  180.00   0.0  0
 SVT  CONST_15  N   N1  C4  C5    0.00   0.0  0
 SVT  CONST_16  N1  N   C7  C5    0.00   0.0  0
 SVT  CONST_17  C4  C5  C7  N     0.00   0.0  0
 SVT  CONST_18  O   C1  C2  C3  180.00   0.0  0
 SVT  CONST_19  C5  C6  C1  O   180.00   0.0  0
 SVT  CONST_20  H2  C3  C2  C1  180.00   0.0  0
 SVT  CONST_21  H7  C6  C1  C2  180.00   0.0  0
 SVT  CONST_22  H8  N1  C4  C3    0.00   0.0  0
 SVT  CONST_23  H1  C2  C1  C6  180.00   0.0  0
 SVT  CONST_24  H3  C7  C5  C6    0.00   0.0  0
 SVT  Var_01    C6  C1  O   C    -0.40  30.0  2
 SVT  Var_02    H4  C   O   C1  179.98  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
 SVT  plan-1  C1  0.020
 SVT  plan-1  C2  0.020
 SVT  plan-1  C3  0.020
 SVT  plan-1  C7  0.020
 SVT  plan-1  O   0.020
 SVT  plan-1  C6  0.020
 SVT  plan-1  C5  0.020
 SVT  plan-1  N   0.020
 SVT  plan-1  N1  0.020
 SVT  plan-1  C4  0.020
 SVT  plan-1  H1  0.020
 SVT  plan-1  H2  0.020
 SVT  plan-1  H3  0.020
 SVT  plan-1  H7  0.020
 SVT  plan-1  H8  0.020

