# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:09:04 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: N-formyl-N-hydroxyglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON(CC(O)=O)C=O
#
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
 HDA  HDA  N-formyl-N-hydroxyglycine  ligand  12  8  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HDA
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
 HDA  NA   N  NT     0  -0.230   0.7953   0.5305  -0.3390
 HDA  C    C  C1     0   0.194   1.4820  -0.6133  -0.4628
 HDA  O    O  O      0  -0.246   2.4613  -0.9315   0.1845
 HDA  OB   O  OH1    0  -0.589   1.1080   1.2790   0.7741
 HDA  CB   C  CH2    0  -0.428  -0.5663   0.6456  -0.8020
 HDA  CG   C  C      0   0.404  -1.5939  -0.1270   0.0558
 HDA  OD1  O  O      0  -0.607  -1.1433  -1.0304   0.7789
 HDA  OD2  O  OC    -1  -0.687  -2.7551   0.3200   0.0204
 HDA  HC   H  H      0   0.157   1.0710  -1.2233  -1.2792
 HDA  HOB  H  HOH1   0   0.476   1.0543   2.1966   0.4779
 HDA  HB1  H  HCH2   0   0.295  -0.8161   1.7023  -0.8967
 HDA  HB2  H  HCH2   0   0.263  -0.5953   0.2322  -1.8142

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
 HDA  NA  C    single  1.340  0.020  1.340
 HDA  NA  OB   single  1.377  0.020  1.377
 HDA  NA  CB   single  1.443  0.020  1.443
 HDA  C   O    double  1.216  0.020  1.216
 HDA  C   HC   single  0.930  0.020  1.080
 HDA  OB  HOB  single  0.850  0.020  0.980
 HDA  CB  CG   single  1.546  0.020  1.546
 HDA  CB  HB1  single  0.970  0.020  1.090
 HDA  CB  HB2  single  0.970  0.020  1.090
 HDA  CG  OD1  deloc   1.242  0.020  1.242
 HDA  CG  OD2  deloc   1.245  0.020  1.245

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
 HDA  CB   NA  OB   115.48  3.000
 HDA  CB   NA  C    121.48  3.000
 HDA  OB   NA  C    114.98  3.000
 HDA  HC   C   O    123.46  3.000
 HDA  HC   C   NA   110.53  3.000
 HDA  O    C   NA   125.94  3.000
 HDA  HOB  OB  NA   104.82  3.000
 HDA  HB2  CB  HB1  106.26  3.000
 HDA  HB2  CB  CG   107.88  3.000
 HDA  HB1  CB  CG   112.36  3.000
 HDA  HB2  CB  NA   106.97  3.000
 HDA  HB1  CB  NA   108.76  3.000
 HDA  CG   CB  NA   114.17  3.000
 HDA  OD2  CG  OD1  128.04  3.000
 HDA  OD2  CG  CB   115.15  3.000
 HDA  OD1  CG  CB   116.47  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
 HDA  CONST_01  OB   NA  C   O     0.00   0.0  0
 HDA  Var_01    OD1  CG  CB  NA  -19.51  30.0  3
 HDA  Var_02    CG   CB  NA  C    71.37  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
 HDA  plan-1  NA   0.020
 HDA  plan-1  C    0.020
 HDA  plan-1  O    0.020
 HDA  plan-1  OB   0.020
 HDA  plan-1  CB   0.020
 HDA  plan-1  HC   0.020
 HDA  plan-2  CB   0.020
 HDA  plan-2  CG   0.020
 HDA  plan-2  OD1  0.020
 HDA  plan-2  OD2  0.020

