# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:55:36 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-sulfino-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[S](O)=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
 CSW  CSW  '3-sulfino-L-alanine      '  L-peptide  15  9  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CSW
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
 CSW  N    N  NH2    0  -0.782   0.5814   1.6959   0.4141
 CSW  CA   C  CH1    0  -0.233   0.8604   0.2735   0.4496
 CSW  CB   C  CH2    0  -0.621  -0.2094  -0.4628  -0.3480
 CSW  SG   S  S3     0   0.969  -1.8306   0.1848   0.1511
 CSW  C    C  C      0   0.400   2.2653  -0.1805  -0.0274
 CSW  O    O  O      0  -0.596   3.0558   0.7035  -0.4008
 CSW  OD1  O  OH1    0  -0.760  -2.6376  -1.2248  -0.1898
 CSW  OD2  O  O      0  -0.746  -2.2401   1.1799  -0.8749
 CSW  OXT  O  OC    -1  -0.615   2.4727  -1.4100   0.0150
 CSW  H    H  HNH2   0   0.348   1.2376   2.1774   1.0158
 CSW  H2   H  HNH2   0   0.335   0.7652   2.0520  -0.5170
 CSW  HA   H  HCH1   0   0.245   0.7602  -0.0446   1.4942
 CSW  HB2  H  HCH2   0   0.284  -0.1252  -0.2834  -1.4241
 CSW  HB3  H  HCH2   0   0.290  -0.1712  -1.5328  -0.1568
 CSW  H7   H  HOH1   0   0.482  -3.4550  -1.2392   0.3278

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
 CSW  N    CA   single  1.458  0.019  1.458
 CSW  N    H    single  0.860  0.020  0.860
 CSW  N    H2   single  0.890  0.020  1.040
 CSW  CA   CB   single  1.530  0.020  1.530
 CSW  CA   C    single  1.525  0.021  1.525
 CSW  CA   HA   single  0.970  0.020  0.970
 CSW  CB   SG   single  1.816  0.020  1.816
 CSW  CB   HB2  single  0.970  0.020  1.090
 CSW  CB   HB3  single  0.970  0.020  1.090
 CSW  SG   OD1  single  1.660  0.020  1.660
 CSW  SG   OD2  double  1.487  0.020  1.487
 CSW  C    O    deloc   1.231  0.020  1.231
 CSW  C    OXT  deloc   1.248  0.020  1.248
 CSW  OD1  H7   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
 CSW  H2   N    H    105.15  3.000
 CSW  H2   N    CA   109.39  3.000
 CSW  H    N    CA   114.00  3.000
 CSW  HA   CA   C    109.00  3.000
 CSW  HA   CA   CB   109.00  3.000
 CSW  C    CA   CB   110.10  1.900
 CSW  HA   CA   N    110.00  3.000
 CSW  C    CA   N    111.00  2.800
 CSW  CB   CA   N    110.50  1.700
 CSW  HB3  CB   HB2  109.36  3.000
 CSW  HB3  CB   SG   109.51  3.000
 CSW  HB2  CB   SG   106.29  3.000
 CSW  HB3  CB   CA   111.01  3.000
 CSW  HB2  CB   CA   112.42  3.000
 CSW  SG   CB   CA   108.10  3.000
 CSW  OD2  SG   OD1  107.02  3.000
 CSW  OD2  SG   CB   107.15  3.000
 CSW  OD1  SG   CB    94.29  3.000
 CSW  OXT  C    O    127.24  3.000
 CSW  OXT  C    CA   115.37  3.000
 CSW  O    C    CA   120.80  1.700
 CSW  H7   OD1  SG   108.27  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
 CSW  Var_01  OD1  SG  CB  CA  -151.87  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
 CSW  chir_01  CA  N  CB  C  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
 CSW  plan-1  CA   0.020
 CSW  plan-1  C    0.020
 CSW  plan-1  O    0.020
 CSW  plan-1  OXT  0.020
 CSW  plan-2  CB   0.020
 CSW  plan-2  SG   0.020
 CSW  plan-2  OD1  0.020
 CSW  plan-2  OD2  0.020

