# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:13:39 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 2-hydroxypyridine-4-carboxylic acid 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc[n+]([O-])c(O)c1
#
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
 INO  INO  '2-hydroxypyridine-4-carboxylic acid 1-oxide'  ligand  15  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INO
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
 INO  N1   N  NR6    1  -0.113  -1.7971   0.4087  -0.1388
 INO  C2   C  CR6    0   0.595  -1.2609  -0.8400  -0.1198
 INO  C3   C  CR16   0  -0.451   0.1064  -1.0217  -0.0539
 INO  C4   C  CR6    0   0.018   0.9481   0.0786  -0.0025
 INO  C5   C  CR16   0  -0.421   0.3712   1.3471  -0.0226
 INO  C6   C  CR16   0   0.011  -0.9937   1.4876  -0.0923
 INO  C7   C  C      0   0.417   2.4620  -0.1012   0.0769
 INO  O1   O  O      0  -0.582   2.8765  -1.2733   0.0679
 INO  O2   O  OC    -1  -0.582   3.1319   0.9438   0.1447
 INO  O3   O  OH1    0  -0.612  -2.1462  -1.8156  -0.1668
 INO  O4   O  O     -1  -0.612  -3.0873   0.4897  -0.2006
 INO  H3   H  HCR6   0   0.282   0.4998  -2.0287  -0.0416
 INO  H5   H  HCR6   0   0.274   0.9844   2.2353   0.0160
 INO  H6   H  HCR6   0   0.311  -1.4970   2.4427  -0.1127
 INO  HO3  H  HOH1   0   0.466  -3.0142  -1.3509  -0.2015

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
 INO  N1  C2   aromatic  1.359  0.020  1.359
 INO  N1  C6   aromatic  1.346  0.020  1.346
 INO  N1  O4   single    1.294  0.020  1.294
 INO  C2  C3   aromatic  1.381  0.020  1.381
 INO  C2  O3   single    1.318  0.020  1.318
 INO  C3  C4   aromatic  1.386  0.020  1.386
 INO  C3  H3   single    0.930  0.020  1.080
 INO  C4  C5   aromatic  1.394  0.020  1.394
 INO  C4  C7   single    1.527  0.020  1.527
 INO  C5  C6   aromatic  1.374  0.020  1.374
 INO  C5  H5   single    0.930  0.020  1.080
 INO  C6  H6   single    0.930  0.020  1.080
 INO  C7  O1   deloc     1.243  0.020  1.243
 INO  C7  O2   deloc     1.243  0.020  1.243
 INO  O3  HO3  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
 INO  O4   N1  C6  123.13  3.000
 INO  O4   N1  C2  116.84  3.000
 INO  C6   N1  C2  120.03  3.000
 INO  O3   C2  C3  124.70  3.000
 INO  O3   C2  N1  114.49  3.000
 INO  C3   C2  N1  120.82  3.000
 INO  H3   C3  C4  121.19  3.000
 INO  H3   C3  C2  118.91  3.000
 INO  C4   C3  C2  119.90  3.000
 INO  C7   C4  C5  121.23  3.000
 INO  C7   C4  C3  120.71  3.000
 INO  C5   C4  C3  118.07  3.000
 INO  H5   C5  C6  118.80  3.000
 INO  H5   C5  C4  120.87  3.000
 INO  C6   C5  C4  120.33  3.000
 INO  H6   C6  C5  123.67  3.000
 INO  H6   C6  N1  115.47  3.000
 INO  C5   C6  N1  120.85  3.000
 INO  O2   C7  O1  127.82  3.000
 INO  O2   C7  C4  115.99  3.000
 INO  O1   C7  C4  116.18  3.000
 INO  HO3  O3  C2  104.12  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
 INO  CONST_01  C4  C3  C2  N1    0.00   0.0  0
 INO  CONST_02  C4  C5  C6  N1    0.00   0.0  0
 INO  CONST_03  C5  C6  N1  C2    0.00   0.0  0
 INO  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 INO  CONST_05  C6  N1  C2  C3    0.00   0.0  0
 INO  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 INO  CONST_07  C7  C4  C3  C2  180.00   0.0  0
 INO  CONST_08  O4  N1  C2  C3  180.00   0.0  0
 INO  CONST_09  O3  C2  C3  C4  180.00   0.0  0
 INO  CONST_10  O4  N1  C6  C5  180.00   0.0  0
 INO  CONST_11  O3  C2  N1  C6  180.00   0.0  0
 INO  CONST_12  C7  C4  C5  C6  180.00   0.0  0
 INO  CONST_13  H3  C3  C2  N1  180.00   0.0  0
 INO  CONST_14  H5  C5  C6  N1  180.00   0.0  0
 INO  CONST_15  H6  C6  N1  C2  180.00   0.0  0
 INO  Var_01    O1  C7  C4  C3    1.23  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
 INO  plan-1  N1  0.020
 INO  plan-1  C2  0.020
 INO  plan-1  C3  0.020
 INO  plan-1  C4  0.020
 INO  plan-1  C5  0.020
 INO  plan-1  C6  0.020
 INO  plan-1  C7  0.020
 INO  plan-1  O3  0.020
 INO  plan-1  O4  0.020
 INO  plan-1  H3  0.020
 INO  plan-1  H5  0.020
 INO  plan-1  H6  0.020
 INO  plan-2  C4  0.020
 INO  plan-2  C7  0.020
 INO  plan-2  O1  0.020
 INO  plan-2  O2  0.020

