# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 14:28:40 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: amino(oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C(O)=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
 OXM  OXM  'amino(oxo)acetic acid    '  ligand  8  6  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OXM
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
 OXM  C1   C  C      0   0.331  25.0112  23.5281  41.4007
 OXM  N1   N  NH2    0  -0.786  26.0742  24.3298  41.5541
 OXM  O1   O  O      0  -0.490  24.2204  23.6199  40.4734
 OXM  C2   C  C      0   0.327  24.8682  22.4534  42.5264
 OXM  O2   O  O      0  -0.575  23.8986  21.6939  42.4141
 OXM  O3   O  OC    -1  -0.587  25.7437  22.4802  43.4104
 OXM  HN1  H  HNH2   0   0.386  26.2831  25.0565  40.8900
 OXM  HN2  H  HNH2   0   0.393  26.6871  24.1914  42.3386

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
 OXM  C1  N1   single  1.340  0.020  1.340
 OXM  C1  O1   double  1.222  0.020  1.222
 OXM  C1  C2   single  1.563  0.020  1.563
 OXM  N1  HN1  single  0.860  0.020  1.020
 OXM  N1  HN2  single  0.860  0.020  1.020
 OXM  C2  O2   deloc   1.237  0.020  1.237
 OXM  C2  O3   deloc   1.244  0.020  1.244

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
 OXM  C2   C1  O1   122.61  3.000
 OXM  C2   C1  N1   113.67  3.000
 OXM  O1   C1  N1   123.72  3.000
 OXM  HN2  N1  HN1  119.20  3.000
 OXM  HN2  N1  C1   119.38  3.000
 OXM  HN1  N1  C1   121.40  3.000
 OXM  O3   C2  O2   129.00  3.000
 OXM  O3   C2  C1   115.63  3.000
 OXM  O2   C2  C1   115.38  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
 OXM  CONST_01  HN1  N1  C1  O1     0.00   0.0  0
 OXM  CONST_02  HN2  N1  C1  O1   180.00   0.0  0
 OXM  Var_01    O2   C2  C1  N1  -179.84  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
 OXM  plan-1  C1   0.020
 OXM  plan-1  N1   0.020
 OXM  plan-1  O1   0.020
 OXM  plan-1  C2   0.020
 OXM  plan-1  HN1  0.020
 OXM  plan-1  HN2  0.020
 OXM  plan-2  C1   0.020
 OXM  plan-2  C2   0.020
 OXM  plan-2  O2   0.020
 OXM  plan-2  O3   0.020

