# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:59:40 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  20  10  .  2022-03-18  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.776   2.8370   1.5662   0.2872
 GZJ  N    N  NH1    0  -0.610   0.6750   0.5101   0.2681
 GZJ  O1   O  O      0  -0.521   2.1888  -0.0944  -1.3037
 GZJ  C    C  C      0   0.420  -1.7522   0.5826  -0.1275
 GZJ  CA   C  CH1    0  -0.213  -0.4522  -0.2553  -0.2144
 GZJ  CB   C  CH2    0  -0.411  -0.6345  -1.5670   0.5592
 GZJ  CG   C  CH3    0  -0.661   0.5706  -2.4944   0.5209
 GZJ  C1   C  C      0   0.515   1.8736   0.5767  -0.3259
 GZJ  H1   H  HCH3   0   0.244   2.4887   1.9877   1.2285
 GZJ  H2   H  HCH3   0   0.258   3.7989   1.0844   0.4576
 GZJ  H3   H  HCH3   0   0.261   3.0043   2.3863  -0.4123
 GZJ  H4   H  HNH1   0   0.379   0.4613   1.1783   0.9924
 GZJ  H5   H  HCH1   0   0.234  -0.2647  -0.4996  -1.2632
 GZJ  H6   H  HCH2   0   0.211  -0.8832  -1.3368   1.6006
 GZJ  H7   H  HCH2   0   0.221  -1.5029  -2.0796   0.1421
 GZJ  H8   H  HCH3   0   0.216   0.8518  -2.7428  -0.5031
 GZJ  H9   H  HCH3   0   0.217   1.4401  -2.0488   1.0043
 GZJ  H10  H  HCH3   0   0.225   0.3506  -3.4276   1.0417
 GZJ  O    O  O      0  -0.600  -1.7035   1.6561   0.5034
 GZJ  OXT  O  OC    -1  -0.608  -2.7474   0.0818  -0.6823

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  1.521  0.020  1.521
 GZJ  CB  CA   single  1.521  0.033  1.521
 GZJ  N   CA   single  1.458  0.019  1.458
 GZJ  N   C1   single  1.339  0.020  1.339
 GZJ  C2  C1   single  1.511  0.020  1.511
 GZJ  CA  C    single  1.525  0.021  1.525
 GZJ  O   C    deloc   1.231  0.020  1.231
 GZJ  C1  O1   double  1.227  0.020  1.227
 GZJ  C   OXT  deloc   1.245  0.020  1.245
 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

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  107.30  3.000
 GZJ  H3   C2  H1  108.21  3.000
 GZJ  H2   C2  H1  108.57  3.000
 GZJ  H3   C2  C1  109.27  3.000
 GZJ  H2   C2  C1  109.69  3.000
 GZJ  H1   C2  C1  113.60  3.000
 GZJ  H4   N   C1  118.38  3.000
 GZJ  H4   N   CA  115.18  3.000
 GZJ  C1   N   CA  125.18  3.000
 GZJ  OXT  C   CA  120.80  1.700
 GZJ  OXT  C   O   127.13  3.000
 GZJ  CA   C   O   120.80  1.700
 GZJ  H5   CA  CB  108.26  3.000
 GZJ  H5   CA  C   108.58  3.000
 GZJ  CB   CA  C   110.50  1.500
 GZJ  H5   CA  N   107.75  3.000
 GZJ  C    CA  N   111.00  2.800
 GZJ  CB   CA  N   110.40  1.500
 GZJ  H7   CB  H6  106.35  3.000
 GZJ  H7   CB  CG  109.54  3.000
 GZJ  H6   CB  CG  109.39  3.000
 GZJ  H7   CB  CA  107.67  3.000
 GZJ  H6   CB  CA  109.08  3.000
 GZJ  CG   CB  CA  114.49  3.000
 GZJ  H10  CG  H9  107.39  3.000
 GZJ  H10  CG  H8  107.78  3.000
 GZJ  H9   CG  H8  107.69  3.000
 GZJ  H10  CG  CB  110.47  3.000
 GZJ  H9   CG  CB  111.81  3.000
 GZJ  H8   CG  CB  111.52  3.000
 GZJ  O1   C1  N   123.78  3.000
 GZJ  O1   C1  C2  121.18  3.000
 GZJ  N    C1  C2  115.03  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  Var_01    H1  C2  C1  N     9.00  30.0  3
 GZJ  Var_02    H8  CG  CB  CA  -56.97  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  O    0.020
 GZJ  plan-2  OXT  0.020

