# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:40:33 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 3-hydroxyisoxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1conc1O
#
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
 GAG  GAG  '3-hydroxyisoxazole-4-carboxylic acid'  ligand  12  9  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GAG
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
 GAG  O20  O  OH1   0  -0.587  -2.0041  -0.2825  -0.7099
 GAG  C2   C  CR5   0   0.482  -0.6985  -0.1767  -0.8473
 GAG  C1   C  CR5   0  -0.323   0.2279  -0.0452   0.2292
 GAG  COO  C  C     0   0.500  -0.0505  -0.0060   1.6610
 GAG  O12  O  OH1   0  -0.595   1.0586   0.1418   2.3723
 GAG  O11  O  O     0  -0.431  -1.1554  -0.0969   2.1357
 GAG  C5   C  CR15  0   0.162   1.4212   0.0277  -0.4145
 GAG  O4   O  O     0  -0.308   1.2421  -0.0499  -1.7166
 GAG  N3   N  N     0  -0.211  -0.0964  -0.1792  -2.0001
 GAG  H20  H  HOH1  0   0.491  -2.4306  -0.3685  -1.5739
 GAG  H12  H  HOH1  0   0.491   0.8479   0.1595   3.3179
 GAG  H5   H  HCR5  0   0.330   2.4368   0.1310  -0.0631

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
 GAG  O20  C2   single    1.317  0.020  1.317
 GAG  O20  H20  single    0.850  0.020  0.980
 GAG  C2   C1   aromatic  1.426  0.020  1.426
 GAG  C2   N3   aromatic  1.300  0.020  1.300
 GAG  C1   COO  single    1.459  0.020  1.459
 GAG  C1   C5   aromatic  1.358  0.020  1.358
 GAG  COO  O12  single    1.326  0.020  1.326
 GAG  COO  O11  double    1.206  0.020  1.206
 GAG  O12  H12  single    0.850  0.020  0.980
 GAG  C5   O4   aromatic  1.317  0.020  1.317
 GAG  C5   H5   single    0.930  0.020  1.080
 GAG  O4   N3   aromatic  1.374  0.020  1.374

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
 GAG  H20  O20  C2   110.55  3.000
 GAG  N3   C2   C1   111.62  3.000
 GAG  N3   C2   O20  123.45  3.000
 GAG  C1   C2   O20  124.92  3.000
 GAG  C5   C1   COO  129.15  3.000
 GAG  C5   C1   C2   102.59  3.000
 GAG  COO  C1   C2   128.26  3.000
 GAG  O11  COO  O12  124.30  3.000
 GAG  O11  COO  C1   123.99  3.000
 GAG  O12  COO  C1   111.71  3.000
 GAG  H12  O12  COO  110.11  3.000
 GAG  H5   C5   O4   117.10  3.000
 GAG  H5   C5   C1   132.65  3.000
 GAG  O4   C5   C1   110.25  3.000
 GAG  N3   O4   C5   110.00  3.000
 GAG  O4   N3   C2   105.54  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
 GAG  CONST_01  O4   C5   C1   C2      0.00   0.0  0
 GAG  CONST_02  C5   O4   N3   C2      0.00   0.0  0
 GAG  CONST_03  O4   N3   C2   C1      0.00   0.0  0
 GAG  CONST_04  N3   O4   C5   C1      0.00   0.0  0
 GAG  CONST_05  N3   C2   C1   C5      0.00   0.0  0
 GAG  CONST_06  C5   C1   C2   O20   180.00   0.0  0
 GAG  CONST_07  O4   N3   C2   O20   180.00   0.0  0
 GAG  CONST_08  N3   C2   C1   COO   180.00   0.0  0
 GAG  CONST_09  O4   C5   C1   COO   180.00   0.0  0
 GAG  CONST_10  H5   C5   C1   C2    180.00   0.0  0
 GAG  CONST_11  H12  O12  COO  C1    180.00   0.0  0
 GAG  Var_01    O12  COO  C1   C2   -179.25  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
 GAG  plan-1  O20  0.020
 GAG  plan-1  C2   0.020
 GAG  plan-1  C1   0.020
 GAG  plan-1  COO  0.020
 GAG  plan-1  C5   0.020
 GAG  plan-1  O4   0.020
 GAG  plan-1  N3   0.020
 GAG  plan-1  H5   0.020
 GAG  plan-2  C1   0.020
 GAG  plan-2  COO  0.020
 GAG  plan-2  O12  0.020
 GAG  plan-2  O11  0.020
 GAG  plan-2  H12  0.020

