# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:18:04 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: S-(2-oxopropyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CSC[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
 CSA  CSA  S-(2-oxopropyl)-L-cysteine  L-peptide  21  11  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_CSA
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
 CSA  N    N  NH2    0  -0.802  47.4709  43.5327  123.6670
 CSA  CA   C  CH1    0  -0.203  46.5917  44.6682  123.8803
 CSA  CB   C  CH2    0  -0.554  46.4629  45.4711  122.5930
 CSA  C    C  C      0   0.417  45.1947  44.2177  124.3915
 CSA  SG   S  S2     0  -0.026  48.0313  46.1862  122.0041
 CSA  C3   C  CH2    0  -0.666  48.1450  47.5858  123.1414
 CSA  C2   C  C      0   0.403  49.3601  48.4248  122.8449
 CSA  O4   O  O      0  -0.385  50.1905  48.0765  122.0390
 CSA  C1   C  CH3    0  -0.765  49.4470  49.7184  123.6035
 CSA  O    O  O      0  -0.604  44.2916  45.0743  124.3335
 CSA  OXT  O  OC    -1  -0.596  45.1072  43.0649  124.8543
 CSA  H    H  HNH2   0   0.334  47.3726  42.8997  124.4488
 CSA  H2   H  HNH2   0   0.329  48.4328  43.8456  123.6541
 CSA  HA   H  HCH1   0   0.206  46.9710  45.3510  124.6615
 CSA  HB2  H  HCH2   0   0.262  46.1212  44.8213  121.7843
 CSA  HB3  H  HCH2   0   0.261  45.7361  46.2742  122.7047
 CSA  H31  H  HCH2   0   0.292  47.2483  48.2098  123.0770
 CSA  H32  H  HCH2   0   0.299  48.2081  47.2493  124.1812
 CSA  H11  H  HCH3   0   0.264  50.4485  50.1400  123.5542
 CSA  H12  H  HCH3   0   0.274  48.7467  50.4322  123.1626
 CSA  H13  H  HCH3   0   0.261  49.1515  49.5897  124.6447

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
 CSA  N   CA   single  1.458  0.019  1.458
 CSA  N   H    single  0.860  0.020  0.860
 CSA  N   H2   single  0.890  0.020  1.040
 CSA  CA  CB   single  1.530  0.020  1.530
 CSA  CA  C    single  1.525  0.021  1.525
 CSA  CA  HA   single  0.970  0.020  0.970
 CSA  CB  SG   single  1.822  0.020  1.822
 CSA  CB  HB2  single  0.970  0.020  1.090
 CSA  CB  HB3  single  0.970  0.020  1.090
 CSA  C   O    deloc   1.231  0.020  1.231
 CSA  C   OXT  deloc   1.245  0.020  1.245
 CSA  SG  C3   single  1.807  0.020  1.807
 CSA  C3  C2   single  1.506  0.020  1.506
 CSA  C3  H31  single  0.970  0.020  1.090
 CSA  C3  H32  single  0.970  0.020  1.090
 CSA  C2  O4   double  1.208  0.020  1.208
 CSA  C2  C1   single  1.502  0.020  1.502
 CSA  C1  H11  single  0.970  0.020  1.090
 CSA  C1  H12  single  0.970  0.020  1.090
 CSA  C1  H13  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
 CSA  H2   N   H    107.22  3.000
 CSA  H2   N   CA   109.62  3.000
 CSA  H    N   CA   114.00  3.000
 CSA  HA   CA  C    109.00  3.000
 CSA  HA   CA  CB   109.00  3.000
 CSA  C    CA  CB   110.10  1.900
 CSA  HA   CA  N    110.00  3.000
 CSA  C    CA  N    111.00  2.800
 CSA  CB   CA  N    110.50  1.700
 CSA  HB3  CB  HB2  107.81  3.000
 CSA  HB3  CB  SG   108.56  3.000
 CSA  HB2  CB  SG   105.28  3.000
 CSA  HB3  CB  CA   111.02  3.000
 CSA  HB2  CB  CA   109.80  3.000
 CSA  SG   CB  CA   114.05  3.000
 CSA  OXT  C   O    127.06  3.000
 CSA  OXT  C   CA   116.98  3.000
 CSA  O    C   CA   120.80  1.700
 CSA  C3   SG  CB    98.90  3.000
 CSA  H32  C3  H31  106.16  3.000
 CSA  H32  C3  C2   108.16  3.000
 CSA  H31  C3  C2   109.38  3.000
 CSA  H32  C3  SG   111.31  3.000
 CSA  H31  C3  SG   110.68  3.000
 CSA  C2   C3  SG   110.99  3.000
 CSA  C1   C2  O4   123.04  3.000
 CSA  C1   C2  C3   115.27  3.000
 CSA  O4   C2  C3   121.68  3.000
 CSA  H13  C1  H12  106.79  3.000
 CSA  H13  C1  H11  109.79  3.000
 CSA  H12  C1  H11  108.58  3.000
 CSA  H13  C1  C2   111.41  3.000
 CSA  H12  C1  C2   108.77  3.000
 CSA  H11  C1  C2   111.35  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
 CSA  Var_01  C2   C3  SG  CB  -177.62  30.0  3
 CSA  Var_02  O4   C2  C3  SG    -7.40  30.0  3
 CSA  Var_03  HB2  CB  SG  C3   161.86  30.0  1
 CSA  Var_04  H11  C1  C2  C3   164.66  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
 CSA  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
 CSA  plan-1  C3   0.020
 CSA  plan-1  C2   0.020
 CSA  plan-1  O4   0.020
 CSA  plan-1  C1   0.020
 CSA  plan-2  CA   0.020
 CSA  plan-2  C    0.020
 CSA  plan-2  O    0.020
 CSA  plan-2  OXT  0.020

