# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 01:46:03 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: S-hydroxy-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSO)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
 CEA  CEA  'S-hydroxy-L-cysteine     '  L-peptide  14  8  .  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_CEA
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
 CEA  N    N  NH2    0  -0.790   1.8151   0.2423   0.6446
 CEA  CA   C  CH1    0  -0.236   0.3817   0.4595   0.6452
 CEA  CB   C  CH2    0  -0.579  -0.3665  -0.2236  -0.5139
 CEA  SG   S  S2     0   0.245   0.1500   0.5327  -2.0778
 CEA  O1   O  OH1    0  -0.743  -0.3037  -0.6124  -3.1993
 CEA  C    C  C      0   0.418  -0.2646  -0.0330   1.9692
 CEA  OXT  O  OC    -1  -0.611  -1.4212   0.3725   2.1894
 CEA  HN1  H  HNH2   0   0.331   2.1829   0.3121  -0.2965
 CEA  HN2  H  HNH2   0   0.331   1.9970  -0.7022   0.9602
 CEA  HA   H  HCH1   0   0.227   0.1906   1.5378   0.5787
 CEA  HB1  H  HCH2   0   0.263  -0.1155  -1.2868  -0.5468
 CEA  HB2  H  HCH2   0   0.263  -1.4441  -0.1153  -0.3953
 CEA  HO1  H  HOH1   0   0.477  -1.2200  -0.4453  -3.4536
 CEA  O    O  O      0  -0.596   0.4084  -0.8065   2.6737

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
 CEA  N   CA   single  1.458  0.019  1.458
 CEA  N   HN1  single  0.890  0.020  1.040
 CEA  N   HN2  single  0.890  0.020  1.040
 CEA  CA  CB   single  1.530  0.020  1.530
 CEA  CA  C    single  1.525  0.021  1.525
 CEA  CA  HA   single  0.970  0.020  0.970
 CEA  CB  SG   single  1.812  0.020  1.812
 CEA  CB  HB1  single  0.970  0.020  1.090
 CEA  CB  HB2  single  0.970  0.020  1.090
 CEA  SG  O1   single  1.666  0.020  1.666
 CEA  O1  HO1  single  0.850  0.020  0.980
 CEA  O   C    deloc   1.231  0.020  1.231
 CEA  C   OXT  deloc   1.245  0.020  1.245

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
 CEA  HN2  N   HN1  106.77  3.000
 CEA  HN2  N   CA   108.50  3.000
 CEA  HN1  N   CA   110.43  3.000
 CEA  HA   CA  C    109.00  3.000
 CEA  HA   CA  CB   109.00  3.000
 CEA  C    CA  CB   110.10  1.900
 CEA  HA   CA  N    110.00  3.000
 CEA  C    CA  N    111.00  2.800
 CEA  CB   CA  N    110.50  1.700
 CEA  HB2  CB  HB1  109.10  3.000
 CEA  HB2  CB  SG   109.54  3.000
 CEA  HB1  CB  SG   108.34  3.000
 CEA  HB2  CB  CA   110.77  3.000
 CEA  HB1  CB  CA   110.04  3.000
 CEA  SG   CB  CA   109.03  3.000
 CEA  O1   SG  CB   102.50  3.000
 CEA  HO1  O1  SG   108.47  3.000
 CEA  OXT  C   O    127.21  3.000
 CEA  OXT  C   CA   115.71  3.000
 CEA  O    C   CA   120.80  1.700

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
 CEA  Var_01  HB1  CB  SG  O1  41.46  30.0  1

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
 CEA  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
 CEA  plan-1  CA   0.020
 CEA  plan-1  C    0.020
 CEA  plan-1  OXT  0.020
 CEA  plan-1  O    0.020

