# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 19:27:22 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: S-[(2-chloroethyl)carbamoyl]-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSC(=O)NCCCl)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
 0A8  0A8  S-[(2-chloroethyl)carbamoyl]-L-cysteine  L-peptide  23  13  .  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_0A8
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
 0A8  N     N   NH2    0  -0.803  61.6732  47.6733  17.0932
 0A8  CA    C   CH1    0  -0.222  62.8278  47.0400  16.4816
 0A8  C     C   C      0   0.417  62.4823  46.4399  15.0918
 0A8  O     O   O      0  -0.600  63.2972  45.6173  14.6347
 0A8  CB    C   CH2    0  -0.528  63.3932  45.9945  17.4252
 0A8  SG    S   S2     0  -0.043  62.1057  44.7725  17.8205
 0A8  C1    C   C      0   0.413  62.9901  43.2333  17.6179
 0A8  O1    O   O      0  -0.458  64.1744  43.1503  17.3652
 0A8  N1    N   NH1    0  -0.627  62.1858  42.1676  17.8030
 0A8  C2    C   CH2    0  -0.289  62.6649  40.8096  17.6985
 0A8  C3    C   CH2    0  -0.450  62.6926  40.3444  16.2513
 0A8  CL1   CL  CL     0  -0.169  63.2735  38.6442  16.1788
 0A8  OXT   O   OC    -1  -0.597  61.4516  46.8674  14.5376
 0A8  HN1   H   HNH2   0   0.335  61.9662  48.3970  17.7363
 0A8  HN2   H   HNH2   0   0.339  61.1306  48.1170  16.3643
 0A8  HA    H   HCH1   0   0.225  63.6504  47.7545  16.3011
 0A8  HBC1  H   HCH2   0   0.277  64.2376  45.4730  16.9821
 0A8  HBC2  H   HCH2   0   0.264  63.7226  46.4491  18.3602
 0A8  H1    H   HNH1   0   0.411  61.1978  42.3072  17.9465
 0A8  H2C1  H   HCH2   0   0.261  63.6602  40.7328  18.1344
 0A8  H2C2  H   HCH2   0   0.271  62.0000  40.1725  18.2796
 0A8  H3C1  H   HCH2   0   0.286  61.7007  40.3691  15.8051
 0A8  H3C2  H   HCH2   0   0.288  63.3716  40.9454  15.6508

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
 0A8  N   CA    single  1.458  0.019  1.458
 0A8  N   HN1   single  0.890  0.020  1.040
 0A8  N   HN2   single  0.890  0.020  1.040
 0A8  CA  C     single  1.525  0.021  1.525
 0A8  CA  CB    single  1.530  0.020  1.530
 0A8  CA  HA    single  0.970  0.020  0.970
 0A8  C   O     deloc   1.231  0.020  1.231
 0A8  C   OXT   deloc   1.246  0.020  1.246
 0A8  CB  SG    single  1.819  0.020  1.819
 0A8  CB  HBC1  single  0.970  0.020  1.090
 0A8  CB  HBC2  single  0.970  0.020  1.090
 0A8  SG  C1    single  1.787  0.020  1.787
 0A8  C1  O1    double  1.214  0.020  1.214
 0A8  C1  N1    single  1.348  0.020  1.348
 0A8  N1  C2    single  1.444  0.020  1.444
 0A8  N1  H1    single  0.860  0.020  1.020
 0A8  C2  C3    single  1.520  0.020  1.520
 0A8  C2  H2C1  single  0.970  0.020  1.090
 0A8  C2  H2C2  single  0.970  0.020  1.090
 0A8  C3  CL1   single  1.798  0.020  1.798
 0A8  C3  H3C1  single  0.970  0.020  1.090
 0A8  C3  H3C2  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
 0A8  HN2   N   HN1   107.44  3.000
 0A8  HN2   N   CA    108.32  3.000
 0A8  HN1   N   CA    110.46  3.000
 0A8  HA    CA  CB    109.00  3.000
 0A8  HA    CA  C     109.00  3.000
 0A8  CB    CA  C     110.10  1.900
 0A8  HA    CA  N     110.00  3.000
 0A8  CB    CA  N     110.50  1.700
 0A8  C     CA  N     111.00  2.800
 0A8  OXT   C   O     127.23  3.000
 0A8  OXT   C   CA    116.71  3.000
 0A8  O     C   CA    120.80  1.700
 0A8  HBC2  CB  HBC1  108.35  3.000
 0A8  HBC2  CB  SG    107.91  3.000
 0A8  HBC1  CB  SG    108.44  3.000
 0A8  HBC2  CB  CA    111.00  3.000
 0A8  HBC1  CB  CA    111.50  3.000
 0A8  SG    CB  CA    109.53  3.000
 0A8  C1    SG  CB    101.76  3.000
 0A8  N1    C1  O1    123.83  3.000
 0A8  N1    C1  SG    111.72  3.000
 0A8  O1    C1  SG    124.44  3.000
 0A8  H1    N1  C2    117.76  3.000
 0A8  H1    N1  C1    119.66  3.000
 0A8  C2    N1  C1    122.39  3.000
 0A8  H2C2  C2  H2C1  107.65  3.000
 0A8  H2C2  C2  C3    109.88  3.000
 0A8  H2C1  C2  C3    110.04  3.000
 0A8  H2C2  C2  N1    108.00  3.000
 0A8  H2C1  C2  N1    109.91  3.000
 0A8  C3    C2  N1    111.27  3.000
 0A8  H3C2  C3  H3C1  109.28  3.000
 0A8  H3C2  C3  CL1   107.37  3.000
 0A8  H3C1  C3  CL1   107.43  3.000
 0A8  H3C2  C3  C2    111.58  3.000
 0A8  H3C1  C3  C2    111.52  3.000
 0A8  CL1   C3  C2    109.48  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
 0A8  CONST_01  C2   N1  C1  O1     0.00   0.0  0
 0A8  CONST_02  H1   N1  C1  O1   180.00   0.0  0
 0A8  Var_01    O1   C1  SG  CB     4.18  30.0  3
 0A8  Var_02    C3   C2  N1  C1   -83.14  30.0  3
 0A8  Var_03    CL1  C3  C2  N1  -179.23  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
 0A8  chir_01  CA  N  C  CB  positiv

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
 0A8  plan-1  SG   0.020
 0A8  plan-1  C1   0.020
 0A8  plan-1  O1   0.020
 0A8  plan-1  N1   0.020
 0A8  plan-1  C2   0.020
 0A8  plan-1  H1   0.020
 0A8  plan-2  CA   0.020
 0A8  plan-2  C    0.020
 0A8  plan-2  O    0.020
 0A8  plan-2  OXT  0.020

