# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 09:35:15 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2~{S})-2-azanyl-2-methyl-3-oxidanyl-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(CO)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
 EW6  EW6  '(2~{S})-2-azanyl-2-methyl-3-oxidanyl-propanoic acid'  L-peptide  16  8  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EW6
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
 EW6  N    N  NH2    0  -0.800  -103.3586  54.8769  155.1346
 EW6  CA   C  CT     0  -0.080  -103.4458  53.4821  155.5563
 EW6  C    C  C      0   0.428  -103.0602  52.5655  154.3586
 EW6  O    O  O      0  -0.601  -102.2383  53.0308  153.5446
 EW6  CB   C  CH2    0  -0.112  -104.8793  53.1954  155.9877
 EW6  C4   C  CH3    0  -0.660  -102.4688  53.1568  156.6996
 EW6  OG   O  OH1    0  -0.678  -105.2357  54.0739  157.0395
 EW6  H    H  HNH2   0   0.324  -103.3372  55.4794  155.9484
 EW6  H2   H  HNH2   0   0.327  -102.4766  55.0010  154.6542
 EW6  HB2  H  HCH2   0   0.179  -105.5447  53.3312  155.1237
 EW6  HB3  H  HCH2   0   0.182  -104.9640  52.1506  156.3015
 EW6  H7   H  HCH3   0   0.219  -102.6594  53.7831  157.5729
 EW6  H8   H  HCH3   0   0.210  -102.5427  52.1133  157.0131
 EW6  H9   H  HCH3   0   0.217  -101.4403  53.3370  156.3801
 EW6  HG   H  HOH1   0   0.446  -106.1154  53.8334  157.3413
 EW6  OXT  O  OC    -1  -0.600  -103.5606  51.4238  154.3380

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
 EW6  O   C    deloc   1.231  0.020  1.231
 EW6  C   CA   single  1.525  0.021  1.525
 EW6  N   CA   single  1.458  0.019  1.458
 EW6  CA  CB   single  1.530  0.020  1.530
 EW6  CA  C4   single  1.539  0.020  1.539
 EW6  CB  OG   single  1.416  0.020  1.416
 EW6  N   H    single  0.860  0.020  0.860
 EW6  N   H2   single  0.890  0.020  1.040
 EW6  CB  HB2  single  0.970  0.020  1.090
 EW6  CB  HB3  single  0.970  0.020  1.090
 EW6  C4  H7   single  0.970  0.020  1.090
 EW6  C4  H8   single  0.970  0.020  1.090
 EW6  C4  H9   single  0.970  0.020  1.090
 EW6  OG  HG   single  0.850  0.020  0.980
 EW6  C   OXT  deloc   1.247  0.020  1.247

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
 EW6  H2   N   H    106.86  3.000
 EW6  H2   N   CA   107.84  3.000
 EW6  H    N   CA   114.00  3.000
 EW6  C4   CA  CB   110.31  3.000
 EW6  C4   CA  C    106.85  3.000
 EW6  CB   CA  C    110.10  1.900
 EW6  C4   CA  N    112.25  3.000
 EW6  CB   CA  N    110.50  1.700
 EW6  C    CA  N    111.00  2.800
 EW6  OXT  C   O    126.55  3.000
 EW6  OXT  C   CA   116.91  3.000
 EW6  O    C   CA   120.80  1.700
 EW6  HB3  CB  HB2  107.25  3.000
 EW6  HB3  CB  OG   111.09  3.000
 EW6  HB2  CB  OG   110.79  3.000
 EW6  HB3  CB  CA   109.49  3.000
 EW6  HB2  CB  CA   108.88  3.000
 EW6  OG   CB  CA   109.28  3.000
 EW6  H9   C4  H8   107.78  3.000
 EW6  H9   C4  H7   107.70  3.000
 EW6  H8   C4  H7   107.87  3.000
 EW6  H9   C4  CA   110.23  3.000
 EW6  H8   C4  CA   111.86  3.000
 EW6  H7   C4  CA   111.24  3.000
 EW6  HG   OG  CB   107.97  3.000

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
 EW6  chir_01  CA  N  CB  C4  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
 EW6  plan-1  CA   0.020
 EW6  plan-1  C    0.020
 EW6  plan-1  O    0.020
 EW6  plan-1  OXT  0.020

