# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:24:38 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: aminopropanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(C(O)=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
 FGL  FGL  'aminopropanedioic acid   '  L-peptide  11  8  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FGL
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
 FGL  N    N  NH2    0  -0.813  20.1225  37.0799  -18.6154
 FGL  CA   C  CH1    0  -0.309  20.9478  37.9655  -19.4265
 FGL  C    C  C      0   0.390  20.0614  39.0054  -20.1474
 FGL  O    O  O      0  -0.611  20.4097  40.2001  -20.1118
 FGL  OXT  O  OC    -1  -0.620  19.0540  38.5413  -20.7281
 FGL  OG1  O  OC    -1  -0.606  21.8296  35.9929  -20.4700
 FGL  OG2  O  O      0  -0.614  22.4721  37.9752  -21.2610
 FGL  CB   C  C      0   0.371  21.8243  37.2407  -20.4873
 FGL  H2   H  HNH2   0   0.316  20.6107  36.1937  -18.5464
 FGL  H    H  HNH2   0   0.313  19.2973  36.8700  -19.1663
 FGL  HA   H  HCH1   0   0.184  21.6407  38.5063  -18.7687

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
 FGL  N    CA   single  1.451  0.016  1.451
 FGL  N    H2   single  0.890  0.020  1.040
 FGL  N    H    single  0.860  0.020  0.860
 FGL  CA   C    single  1.516  0.018  1.516
 FGL  CA   CB   single  1.555  0.020  1.555
 FGL  CA   HA   single  0.970  0.020  1.090
 FGL  C    O    deloc   1.231  0.020  1.231
 FGL  C    OXT  deloc   1.252  0.020  1.252
 FGL  OG1  CB   deloc   1.248  0.020  1.248
 FGL  OG2  CB   deloc   1.248  0.020  1.248

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
 FGL  H    N   H2   104.35  3.000
 FGL  H    N   CA   114.00  3.000
 FGL  H2   N   CA   107.24  3.000
 FGL  HA   CA  CB   106.41  3.000
 FGL  HA   CA  C    108.07  3.000
 FGL  CB   CA  C    108.59  3.000
 FGL  HA   CA  N    108.87  3.000
 FGL  CB   CA  N    114.56  3.000
 FGL  C    CA  N    113.30  2.900
 FGL  OXT  C   O    126.45  3.000
 FGL  OXT  C   CA   115.38  3.000
 FGL  O    C   CA   120.80  2.100
 FGL  OG2  CB  OG1  126.50  3.000
 FGL  OG2  CB  CA   116.17  3.000
 FGL  OG1  CB  CA   117.32  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
 FGL  Var_01  O    C   CA  N  132.89  30.0  3
 FGL  Var_02  OG1  CB  CA  N   -5.95  30.0  3
 FGL  Var_03  H2   N   CA  C  152.32  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
 FGL  plan-1  CA   0.020
 FGL  plan-1  C    0.020
 FGL  plan-1  O    0.020
 FGL  plan-1  OXT  0.020
 FGL  plan-2  CA   0.020
 FGL  plan-2  OG1  0.020
 FGL  plan-2  OG2  0.020
 FGL  plan-2  CB   0.020

