# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 04:36:50 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: N-hydroxyacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NO
#
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
 HAE  HAE  'N-hydroxyacetamide       '  ligand  10  5  .  2021-08-11  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HAE
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
 HAE  C1   C  CH3   0  -0.785  -0.6142  -0.0094   1.7941
 HAE  C2   C  C     0   0.497   0.0308  -0.2045   0.4472
 HAE  O2   O  O     0  -0.483   1.1813  -0.5805   0.3064
 HAE  N    N  NH1   0  -0.367  -0.7794   0.1057  -0.5843
 HAE  O    O  OH1   0  -0.546  -0.3987  -0.1926  -1.8582
 HAE  H11  H  HCH3  0   0.271  -0.6409  -0.9635   2.3203
 HAE  H12  H  HCH3  0   0.270  -0.0120   0.6777   2.3870
 HAE  H13  H  HCH3  0   0.252  -1.6290   0.3811   1.7402
 HAE  HN   H  HNH1  0   0.414  -1.7736   0.2344  -0.4633
 HAE  HO   H  HOH1  0   0.478  -0.0773   0.6332  -2.2417

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
 HAE  C1  C2   single  1.506  0.020  1.506
 HAE  C1  H11  single  0.970  0.020  1.090
 HAE  C1  H12  single  0.970  0.020  1.090
 HAE  C1  H13  single  0.970  0.020  1.090
 HAE  C2  O2   double  1.219  0.020  1.219
 HAE  C2  N    single  1.348  0.020  1.348
 HAE  N   O    single  1.363  0.020  1.363
 HAE  N   HN   single  0.890  0.020  1.040
 HAE  O   HO   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
 HAE  H13  C1  H12  108.42  3.000
 HAE  H13  C1  H11  108.37  3.000
 HAE  H12  C1  H11  107.63  3.000
 HAE  H13  C1  C2   113.67  3.000
 HAE  H12  C1  C2   109.38  3.000
 HAE  H11  C1  C2   109.20  3.000
 HAE  N    C2  O2   123.38  3.000
 HAE  N    C2  C1   113.40  3.000
 HAE  O2   C2  C1   123.20  3.000
 HAE  HN   N   O    114.52  3.000
 HAE  HN   N   C2   121.98  3.000
 HAE  O    N   C2   119.81  3.000
 HAE  HO   O   N    106.08  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
 HAE  CONST_01  O    N   C2  C1  180.00   0.0  0
 HAE  CONST_02  O    N   C2  O2    0.00   0.0  0
 HAE  CONST_03  HN   N   C2  C1    0.00   0.0  0
 HAE  Var_01    H11  C1  C2  O2  -61.98  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
 HAE  plan-1  C1  0.020
 HAE  plan-1  C2  0.020
 HAE  plan-1  O2  0.020
 HAE  plan-1  N   0.020
 HAE  plan-1  O   0.020
 HAE  plan-1  HN  0.020

