# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:34:20 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S)-2-(acetylamino)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(C)=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
 GZJ  GZJ  '(2S)-2-(acetylamino)butanoic acid'  L-peptide  21  10  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GZJ
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
 GZJ  C2   C  CH3   0  -0.777   2.7393   1.7421   0.1836
 GZJ  N    N  NH1   0  -0.627   0.8827   0.2024   0.3269
 GZJ  O1   O  O     0  -0.501   1.1843   1.3311  -1.5917
 GZJ  C    C  C     0   0.544  -1.4633   0.4907  -0.2440
 GZJ  CA   C  CH1   0  -0.173  -0.2953  -0.4776  -0.1343
 GZJ  CB   C  CH2   0  -0.467  -0.6538  -1.6312   0.8101
 GZJ  CG   C  CH3   0  -0.662   0.4105  -2.7189   0.8360
 GZJ  C1   C  C     0   0.530   1.5346   1.0923  -0.4445
 GZJ  H1   H  HCH3  0   0.251   2.8255   1.5543   1.2521
 GZJ  H2   H  HCH3  0   0.271   3.6411   1.3664  -0.3015
 GZJ  H3   H  HCH3  0   0.265   2.7044   2.8178   0.0183
 GZJ  H4   H  HNH1  0   0.405   1.1410   0.1098   1.2959
 GZJ  H5   H  HCH1  0   0.282  -0.1078  -0.8935  -1.1286
 GZJ  H6   H  HCH2  0   0.245  -0.8191  -1.2360   1.8167
 GZJ  H7   H  HCH2  0   0.259  -1.6026  -2.0612   0.4871
 GZJ  H8   H  HCH3  0   0.229   0.5839  -3.1203  -0.1636
 GZJ  H9   H  HCH3  0   0.229   1.3634  -2.3574   1.2218
 GZJ  H10  H  HCH3  0   0.241   0.0925  -3.5437   1.4736
 GZJ  HXT  H  HOH1  0   0.484  -3.1686   0.6124  -1.0606
 GZJ  OXT  O  OH1   0  -0.592  -2.4074   0.0132  -1.0439
 GZJ  O    O  O     0  -0.434  -1.5447   1.5388   0.3404

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
 GZJ  CB   CG   single  1.522  0.020  1.522
 GZJ  CB   CA   single  1.521  0.033  1.521
 GZJ  N    CA   single  1.458  0.019  1.458
 GZJ  N    C1   single  1.346  0.020  1.346
 GZJ  C2   C1   single  1.506  0.020  1.506
 GZJ  CA   C    single  1.525  0.021  1.525
 GZJ  O    C    double  1.231  0.020  1.231
 GZJ  C1   O1   double  1.223  0.020  1.223
 GZJ  C    OXT  single  1.326  0.020  1.326
 GZJ  C2   H1   single  0.970  0.020  1.090
 GZJ  C2   H2   single  0.970  0.020  1.090
 GZJ  C2   H3   single  0.970  0.020  1.090
 GZJ  N    H4   single  0.860  0.020  1.020
 GZJ  CA   H5   single  0.970  0.020  1.090
 GZJ  CB   H6   single  0.970  0.020  1.090
 GZJ  CB   H7   single  0.970  0.020  1.090
 GZJ  CG   H8   single  0.970  0.020  1.090
 GZJ  CG   H9   single  0.970  0.020  1.090
 GZJ  CG   H10  single  0.970  0.020  1.090
 GZJ  OXT  HXT  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
 GZJ  H3   C2   H2  107.42  3.000
 GZJ  H3   C2   H1  108.79  3.000
 GZJ  H2   C2   H1  108.16  3.000
 GZJ  H3   C2   C1  109.71  3.000
 GZJ  H2   C2   C1  109.10  3.000
 GZJ  H1   C2   C1  113.48  3.000
 GZJ  H4   N    C1  119.20  3.000
 GZJ  H4   N    CA  118.41  3.000
 GZJ  C1   N    CA  121.75  3.000
 GZJ  OXT  C    CA  120.80  1.700
 GZJ  OXT  C    O   123.96  3.000
 GZJ  CA   C    O   120.80  1.700
 GZJ  H5   CA   CB  108.29  3.000
 GZJ  H5   CA   C   107.94  3.000
 GZJ  CB   CA   C   110.50  1.500
 GZJ  H5   CA   N   109.35  3.000
 GZJ  C    CA   N   111.00  2.800
 GZJ  CB   CA   N   110.40  1.500
 GZJ  H7   CB   H6  106.47  3.000
 GZJ  H7   CB   CG  109.37  3.000
 GZJ  H6   CB   CG  110.38  3.000
 GZJ  H7   CB   CA  108.52  3.000
 GZJ  H6   CB   CA  109.29  3.000
 GZJ  CG   CB   CA  112.62  3.000
 GZJ  H10  CG   H9  107.40  3.000
 GZJ  H10  CG   H8  107.69  3.000
 GZJ  H9   CG   H8  107.91  3.000
 GZJ  H10  CG   CB  110.29  3.000
 GZJ  H9   CG   CB  112.36  3.000
 GZJ  H8   CG   CB  111.01  3.000
 GZJ  O1   C1   N   121.86  3.000
 GZJ  O1   C1   C2  122.42  3.000
 GZJ  N    C1   C2  115.70  3.000
 GZJ  HXT  OXT  C   110.30  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
 GZJ  CONST_01  CA   N    C1  C2  180.00   0.0  0
 GZJ  CONST_02  CA   N    C1  O1    0.00   0.0  0
 GZJ  CONST_03  H4   N    C1  C2    0.00   0.0  0
 GZJ  CONST_04  HXT  OXT  C   O     0.00   0.0  0
 GZJ  Var_01    H1   C2   C1  N   -11.07  30.0  3
 GZJ  Var_02    H8   CG   CB  CA  -57.54  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 GZJ  chir_01  CA  CB  N  C  positiv

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
 GZJ  plan-1  C2   0.020
 GZJ  plan-1  N    0.020
 GZJ  plan-1  O1   0.020
 GZJ  plan-1  CA   0.020
 GZJ  plan-1  C1   0.020
 GZJ  plan-1  H4   0.020
 GZJ  plan-2  C    0.020
 GZJ  plan-2  CA   0.020
 GZJ  plan-2  HXT  0.020
 GZJ  plan-2  OXT  0.020
 GZJ  plan-2  O    0.020

