# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:52:27 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: (2~{S})-2-azanyl-2-methyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@](C)(N)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
 6ZS  6ZS  '(2~{S})-2-azanyl-2-methyl-butanoic acid'  L-peptide  18  8  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6ZS
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
 6ZS  C2   C  CH3    0  -0.673  -26.1382  44.7352  2.9653
 6ZS  N    N  NH2    0  -0.797  -25.0753  45.5710  6.5361
 6ZS  CA   C  CT     0  -0.027  -26.0383  45.1019  5.5296
 6ZS  CB1  C  CH3    0  -0.645  -27.2341  46.0447  5.5708
 6ZS  C    C  C      0   0.411  -26.4391  43.6152  5.7693
 6ZS  O    O  O      0  -0.599  -27.6446  43.3066  5.6917
 6ZS  CB   C  CH2    0  -0.401  -25.3267  45.1958  4.1691
 6ZS  O1   O  OC    -1  -0.615  -25.4895  42.8365  6.0070
 6ZS  H1   H  HCH3   0   0.222  -25.5544  44.8368  2.0495
 6ZS  H2   H  HCH3   0   0.218  -26.4345  43.6886  3.0442
 6ZS  H3   H  HCH3   0   0.216  -27.0459  45.3254  2.8351
 6ZS  H7   H  HCH3   0   0.211  -27.7165  46.0296  6.5508
 6ZS  H8   H  HCH3   0   0.203  -26.9131  47.0708  5.3762
 6ZS  H9   H  HCH3   0   0.217  -27.9934  45.7854  4.8362
 6ZS  H10  H  HCH2   0   0.207  -24.4051  44.6078  4.2208
 6ZS  H11  H  HCH2   0   0.204  -25.0171  46.2353  4.0207
 6ZS  H4   H  HNH2   0   0.324  -25.5373  45.5953  7.4395
 6ZS  H5   H  HNH2   0   0.323  -24.3629  44.8556  6.6323

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
 6ZS  C2   CB   single  1.523  0.020  1.523
 6ZS  CB   CA   single  1.521  0.033  1.521
 6ZS  CA   CB1  single  1.523  0.020  1.523
 6ZS  CA   C    single  1.525  0.021  1.525
 6ZS  CA   N    single  1.458  0.019  1.458
 6ZS  C    O    deloc   1.231  0.020  1.231
 6ZS  C    O1   deloc   1.251  0.020  1.251
 6ZS  C2   H1   single  0.970  0.020  1.090
 6ZS  C2   H2   single  0.970  0.020  1.090
 6ZS  C2   H3   single  0.970  0.020  1.090
 6ZS  N    H4   single  0.890  0.020  1.040
 6ZS  N    H5   single  0.890  0.020  1.040
 6ZS  CB1  H7   single  0.970  0.020  1.090
 6ZS  CB1  H8   single  0.970  0.020  1.090
 6ZS  CB1  H9   single  0.970  0.020  1.090
 6ZS  CB   H10  single  0.970  0.020  1.090
 6ZS  CB   H11  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
 6ZS  H3   C2   H2   107.57  3.000
 6ZS  H3   C2   H1   107.15  3.000
 6ZS  H2   C2   H1   107.19  3.000
 6ZS  H3   C2   CB   111.97  3.000
 6ZS  H2   C2   CB   112.19  3.000
 6ZS  H1   C2   CB   110.50  3.000
 6ZS  H5   N    H4   104.60  3.000
 6ZS  H5   N    CA   107.46  3.000
 6ZS  H4   N    CA   108.59  3.000
 6ZS  CB   CA   C    110.50  1.500
 6ZS  C    CA   CB1  112.60  3.000
 6ZS  CB   CA   CB1  110.45  3.000
 6ZS  C    CA   N    111.00  2.800
 6ZS  CB1  CA   N    107.36  3.000
 6ZS  CB   CA   N    110.40  1.500
 6ZS  H9   CB1  H8   107.98  3.000
 6ZS  H9   CB1  H7   107.12  3.000
 6ZS  H8   CB1  H7   107.60  3.000
 6ZS  H9   CB1  CA   112.46  3.000
 6ZS  H8   CB1  CA   110.23  3.000
 6ZS  H7   CB1  CA   111.25  3.000
 6ZS  O1   C    O    126.29  3.000
 6ZS  O1   C    CA   115.33  3.000
 6ZS  O    C    CA   120.80  1.700
 6ZS  H11  CB   H10  106.16  3.000
 6ZS  H11  CB   CA   107.98  3.000
 6ZS  H10  CB   CA   108.36  3.000
 6ZS  H11  CB   C2   109.31  3.000
 6ZS  H10  CB   C2   108.88  3.000
 6ZS  CA   CB   C2   115.73  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
 6ZS  Var_01  H1  C2  CB  CA  -179.94  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
 6ZS  chir_01  CA  CB1  C  N  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
 6ZS  plan-1  CA  0.020
 6ZS  plan-1  C   0.020
 6ZS  plan-1  O   0.020
 6ZS  plan-1  O1  0.020

