# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:31:17 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nonc1O
#
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
 OXQ  OXQ  '4-hydroxy-1,2,5-oxadiazole-3-carboxylic acid'  ligand  10  9  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OXQ
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
 OXQ  O9   O  OC    -1  -0.538   0.6353  -0.0370   2.3466
 OXQ  C6   C  C      0   0.486  -0.1835  -0.0873   1.4346
 OXQ  O8   O  O      0  -0.602  -1.4384  -0.1895   1.5050
 OXQ  C2   C  CR5    0  -0.094   0.2870  -0.0281   0.0058
 OXQ  C1   C  CR5    0   0.403  -0.6038  -0.0823  -1.1101
 OXQ  O7   O  OH1    0  -0.608  -1.9086  -0.1867  -1.0282
 OXQ  N3   N  N      0  -0.105   1.4863   0.0710  -0.4582
 OXQ  O4   O  O      0  -0.228   1.3786   0.0810  -1.7924
 OXQ  N5   N  N      0  -0.189   0.0841  -0.0139  -2.2041
 OXQ  HO7  H  HOH1   0   0.475  -2.0657  -0.2171  -0.0359

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
 OXQ  O9  C6   deloc     1.227  0.020  1.227
 OXQ  C6  O8   deloc     1.261  0.020  1.261
 OXQ  C6  C2   single    1.505  0.020  1.505
 OXQ  C2  C1   aromatic  1.429  0.020  1.429
 OXQ  C2  N3   aromatic  1.290  0.020  1.290
 OXQ  C1  O7   single    1.311  0.020  1.311
 OXQ  C1  N5   aromatic  1.294  0.020  1.294
 OXQ  O7  HO7  single    0.850  0.020  0.980
 OXQ  N3  O4   aromatic  1.339  0.020  1.339
 OXQ  O4  N5   aromatic  1.362  0.020  1.362

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
 OXQ  C2   C6  O8  111.55  3.000
 OXQ  C2   C6  O9  119.70  3.000
 OXQ  O8   C6  O9  128.76  3.000
 OXQ  N3   C2  C1  107.56  3.000
 OXQ  N3   C2  C6  129.43  3.000
 OXQ  C1   C2  C6  123.02  3.000
 OXQ  N5   C1  O7  125.86  3.000
 OXQ  N5   C1  C2  109.07  3.000
 OXQ  O7   C1  C2  125.06  3.000
 OXQ  HO7  O7  C1  102.69  3.000
 OXQ  O4   N3  C2  106.52  3.000
 OXQ  N5   O4  N3  112.17  3.000
 OXQ  O4   N5  C1  104.68  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
 OXQ  CONST_01  O4  N5  C1  C2    0.00   0.0  0
 OXQ  CONST_02  N5  O4  N3  C2    0.00   0.0  0
 OXQ  CONST_03  O4  N3  C2  C1    0.00   0.0  0
 OXQ  CONST_04  N3  O4  N5  C1    0.00   0.0  0
 OXQ  CONST_05  N5  C1  C2  N3    0.00   0.0  0
 OXQ  CONST_06  N5  C1  C2  C6  180.00   0.0  0
 OXQ  CONST_07  O4  N3  C2  C6  180.00   0.0  0
 OXQ  CONST_08  N3  C2  C1  O7  180.00   0.0  0
 OXQ  CONST_09  O4  N5  C1  O7  180.00   0.0  0
 OXQ  Var_01    C1  C2  C6  O9  179.93  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
 OXQ  plan-1  C6  0.020
 OXQ  plan-1  C2  0.020
 OXQ  plan-1  C1  0.020
 OXQ  plan-1  O7  0.020
 OXQ  plan-1  N3  0.020
 OXQ  plan-1  O4  0.020
 OXQ  plan-1  N5  0.020
 OXQ  plan-2  O9  0.020
 OXQ  plan-2  C6  0.020
 OXQ  plan-2  O8  0.020
 OXQ  plan-2  C2  0.020

