# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:49:53 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 2-iminiopropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=[NH2+])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
 NAK  NAK  '2-iminiopropanoate       '  ligand  11  6  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NAK
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
 NAK  OAC   O  OC    -1  -0.535  -1.2187   1.1900  -0.2241
 NAK  CAF   C  C      0   0.420  -0.7778   0.0449  -0.1180
 NAK  OAD   O  O      0  -0.561  -1.3473  -1.0525  -0.1077
 NAK  CAG   C  C      0   0.284   0.7673  -0.0363   0.0295
 NAK  CAE   C  CH3    0  -0.726   1.6022   1.1742   0.0427
 NAK  NAB   N  NC2    1  -0.637   1.2682  -1.2038   0.1376
 NAK  HAE1  H  HCH3   0   0.294   1.4335   1.7355  -0.8765
 NAK  HAE2  H  HCH3   0   0.294   1.2800   1.8203   0.8597
 NAK  HAE3  H  HCH3   0   0.274   2.6622   0.9567   0.1468
 NAK  HAB1  H  HNC2   0   0.442   0.6416  -2.0041   0.1234
 NAK  HAB2  H  HNC2   0   0.450   2.2615  -1.3746   0.2359

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
 NAK  OAC  CAF   deloc   1.232  0.020  1.232
 NAK  CAF  OAD   deloc   1.236  0.020  1.236
 NAK  CAF  CAG   single  1.554  0.020  1.554
 NAK  CAG  CAE   single  1.471  0.020  1.471
 NAK  CAG  NAB   double  1.275  0.020  1.275
 NAK  CAE  HAE1  single  0.970  0.020  1.090
 NAK  CAE  HAE2  single  0.970  0.020  1.090
 NAK  CAE  HAE3  single  0.970  0.020  1.090
 NAK  NAB  HAB1  single  0.860  0.020  1.020
 NAK  NAB  HAB2  single  0.860  0.020  1.020

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
 NAK  CAG   CAF  OAD   114.25  3.000
 NAK  CAG   CAF  OAC   114.37  3.000
 NAK  OAD   CAF  OAC   131.38  3.000
 NAK  NAB   CAG  CAE   122.00  3.000
 NAK  NAB   CAG  CAF   116.51  3.000
 NAK  CAE   CAG  CAF   121.48  3.000
 NAK  HAE3  CAE  HAE2  109.57  3.000
 NAK  HAE3  CAE  HAE1  109.55  3.000
 NAK  HAE2  CAE  HAE1  106.31  3.000
 NAK  HAE3  CAE  CAG   112.94  3.000
 NAK  HAE2  CAE  CAG   109.08  3.000
 NAK  HAE1  CAE  CAG   109.17  3.000
 NAK  HAB2  NAB  HAB1  118.24  3.000
 NAK  HAB2  NAB  CAG   123.23  3.000
 NAK  HAB1  NAB  CAG   118.53  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
 NAK  Var_01  CAE   CAG  CAF  OAC    0.24  30.0  2
 NAK  Var_02  HAB1  NAB  CAG  CAF   -0.10   0.0  2
 NAK  Var_03  HAE1  CAE  CAG  CAF  -57.55  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
 NAK  plan-1  OAC   0.020
 NAK  plan-1  CAF   0.020
 NAK  plan-1  OAD   0.020
 NAK  plan-1  CAG   0.020
 NAK  plan-2  CAF   0.020
 NAK  plan-2  CAG   0.020
 NAK  plan-2  CAE   0.020
 NAK  plan-2  NAB   0.020
 NAK  plan-2  HAB1  0.020
 NAK  plan-2  HAB2  0.020

