# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:25:20 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: [(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyllead
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS[Pb+])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
 CSB  CSB  '[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanyllead'  L-peptide  14  8  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CSB
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
 CSB  N    N   NH2   0  -0.816  36.4218  29.1868  32.4254
 CSB  CA   C   CH1   0  -0.244  37.4160  29.5887  33.4157
 CSB  CB   C   CH2   0  -0.541  37.8021  31.0524  33.1849
 CSB  SG   S   S2    0  -0.380  36.3802  32.2085  33.1871
 CSB  PB   PB  PB    1   0.990  34.4550  30.4885  32.9901
 CSB  C    C   C     0   0.650  36.7899  29.4375  34.7832
 CSB  O    O   O     0  -0.452  35.5819  29.5156  34.9546
 CSB  OXT  O   OH1   0  -0.538  37.6477  29.2677  35.7419
 CSB  H    H   HNH2  0   0.438  36.2621  28.1826  32.4457
 CSB  H2   H   HNH2  0   0.438  36.7559  29.4013  31.4890
 CSB  HA   H   HCH1  0   0.339  38.3182  28.9741  33.3545
 CSB  HB2  H   HCH2  0   0.303  38.5086  31.3685  33.9513
 CSB  HB3  H   HCH2  0   0.305  38.3152  31.1132  32.2249
 CSB  HXT  H   HOH1  0   0.508  37.2158  29.2424  36.6123

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
 CSB  N    CA   single  1.458  0.019  1.458
 CSB  N    H    single  0.860  0.020  0.860
 CSB  N    H2   single  0.890  0.020  1.040
 CSB  CA   CB   single  1.530  0.020  1.530
 CSB  CA   C    single  1.525  0.021  1.525
 CSB  CA   HA   single  0.970  0.020  0.970
 CSB  CB   SG   single  1.833  0.020  1.833
 CSB  CB   HB2  single  0.970  0.020  1.090
 CSB  CB   HB3  single  0.970  0.020  1.090
 CSB  SG   PB   single  2.589  0.020  2.589
 CSB  C    O    double  1.231  0.020  1.231
 CSB  C    OXT  single  1.297  0.020  1.297
 CSB  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
 CSB  H2   N    H    106.16  3.000
 CSB  H2   N    CA   110.04  3.000
 CSB  H    N    CA   114.00  3.000
 CSB  HA   CA   C    109.00  3.000
 CSB  HA   CA   CB   109.00  3.000
 CSB  C    CA   CB   110.10  1.900
 CSB  HA   CA   N    110.00  3.000
 CSB  C    CA   N    111.00  2.800
 CSB  CB   CA   N    110.50  1.700
 CSB  HB3  CB   HB2  107.35  3.000
 CSB  HB3  CB   SG   109.33  3.000
 CSB  HB2  CB   SG   108.62  3.000
 CSB  HB3  CB   CA   107.74  3.000
 CSB  HB2  CB   CA   109.57  3.000
 CSB  SG   CB   CA   114.03  3.000
 CSB  PB   SG   CB    99.08  3.000
 CSB  OXT  C    O    123.92  3.000
 CSB  OXT  C    CA   114.06  3.000
 CSB  O    C    CA   120.80  1.700
 CSB  HXT  OXT  C    111.80  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
 CSB  Var_01  HB2  CB  SG  PB  -136.45  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
 CSB  chir_01  CA  N  CB  C  negativ

