# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:10:19 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: (2~{R},3~{R})-2-azanyl-3-sulfanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](S)[C@H](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
 CG6  CG6  '(2~{R},3~{R})-2-azanyl-3-sulfanyl-butanoic acid'  L-peptide  16  8  .  2019-03-22  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CG6
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
 CG6  O   O  O      0  -0.602  -25.6871  -2.2162  -46.4047
 CG6  C   C  C      0   0.380  -26.7569  -1.9977  -45.8039
 CG6  CA  C  CH1    0  -0.115  -26.7118  -2.0834  -44.2518
 CG6  N   N  NH2    0  -0.811  -27.3775  -0.9262  -43.6663
 CG6  CB  C  CH1    0  -0.372  -27.4179  -3.3698  -43.8146
 CG6  SG  S  S2     0  -0.265  -27.5607  -3.5023  -41.9852
 CG6  CM  C  CH3    0  -0.653  -26.6878  -4.6212  -44.2789
 CG6  O1  O  OC    -1  -0.598  -27.8646  -1.7370  -46.3112
 CG6  H1  H  HCH1   0   0.179  -25.6595  -2.1655  -43.9411
 CG6  H2  H  HNH2   0   0.331  -27.1132  -0.8539  -42.6912
 CG6  H3  H  HNH2   0   0.340  -27.0323  -0.0796  -44.1010
 CG6  H5  H  HCH1   0   0.260  -28.4353  -3.3627  -44.2100
 CG6  H6  H  HSH1   0   0.215  -28.4792  -2.5478  -41.8013
 CG6  H7  H  HCH3   0   0.237  -27.2160  -5.5249  -43.9765
 CG6  H8  H  HCH3   0   0.246  -26.5996  -4.6368  -45.3645
 CG6  H9  H  HCH3   0   0.226  -25.6777  -4.6648  -43.8669

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
 CG6  O   C   deloc   1.231  0.020  1.231
 CG6  C   CA  single  1.525  0.021  1.525
 CG6  CM  CB  single  1.522  0.020  1.522
 CG6  CA  N   single  1.458  0.019  1.458
 CG6  CA  CB  single  1.530  0.020  1.530
 CG6  CB  SG  single  1.840  0.020  1.840
 CG6  C   O1  deloc   1.246  0.020  1.246
 CG6  CA  H1  single  0.970  0.020  1.090
 CG6  N   H2  single  0.890  0.020  1.040
 CG6  N   H3  single  0.890  0.020  1.040
 CG6  CB  H5  single  0.970  0.020  1.090
 CG6  SG  H6  single  1.200  0.020  1.300
 CG6  CM  H7  single  0.970  0.020  1.090
 CG6  CM  H8  single  0.970  0.020  1.090
 CG6  CM  H9  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
 CG6  O1  C   CA  116.34  3.000
 CG6  O1  C   O   127.12  3.000
 CG6  CA  C   O   120.80  1.700
 CG6  H1  CA  CB  107.32  3.000
 CG6  H1  CA  N   112.49  3.000
 CG6  CB  CA  N   110.50  1.700
 CG6  H1  CA  C   108.28  3.000
 CG6  CB  CA  C   110.10  1.900
 CG6  N   CA  C   111.00  2.800
 CG6  H3  N   H2  105.35  3.000
 CG6  H3  N   CA  109.61  3.000
 CG6  H2  N   CA  108.91  3.000
 CG6  H5  CB  CM  110.00  3.000
 CG6  H5  CB  SG  106.76  3.000
 CG6  CM  CB  SG  106.35  3.000
 CG6  H5  CB  CA  108.72  3.000
 CG6  SG  CB  CA  112.35  3.000
 CG6  CM  CB  CA  112.49  3.000
 CG6  H6  SG  CB   97.97  3.000
 CG6  H9  CM  H8  107.50  3.000
 CG6  H9  CM  H7  108.10  3.000
 CG6  H8  CM  H7  107.70  3.000
 CG6  H9  CM  CB  111.20  3.000
 CG6  H8  CM  CB  110.78  3.000
 CG6  H7  CM  CB  111.40  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
 CG6  chir_01  CA  C   N   CB  negativ
 CG6  chir_02  CB  SG  CA  CM  negativ

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
 CG6  plan-1  O   0.020
 CG6  plan-1  C   0.020
 CG6  plan-1  CA  0.020
 CG6  plan-1  O1  0.020

