# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 01:51:03 2020
#   Inital geometry file: a 17 line input string
#   Ligand name: hydroxylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 HOA  HOA  'hydroxylamine            '  ligand  5  2  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HOA
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
 HOA  N    N  NH2   0  -0.561   0.6758   0.1956  -0.0459
 HOA  O    O  OH1   0  -0.608  -0.7048   0.2062   0.2576
 HOA  HN1  H  HNH2  0   0.356   1.1219   0.6598   0.7379
 HOA  HN2  H  HNH2  0   0.356   0.9560  -0.7768   0.0251
 HOA  HO   H  HOH1  0   0.456  -1.1037   0.6139  -0.5153

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
 HOA  N  O    single  1.414  0.020  1.414
 HOA  N  HN1  single  0.890  0.020  1.040
 HOA  N  HN2  single  0.890  0.020  1.040
 HOA  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
 HOA  HN2  N  HN1  105.26  3.000
 HOA  HN2  N  O    105.18  3.000
 HOA  HN1  N  O    105.08  3.000
 HOA  HO   O  N    103.65  3.000

