# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 20:26:53 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: S-benzoyl-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSC(=O)c1ccccc1)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
 ZBZ  ZBZ  'S-benzoyl-L-cysteine     '  L-peptide  25  15  .  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_ZBZ
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
 ZBZ  C    C  C      0   0.422  10.1866  72.5215  11.6623
 ZBZ  N    N  NH2    0  -0.800  12.6073  73.0260  11.5814
 ZBZ  O    O  O      0  -0.596   9.3326  71.6653  11.3638
 ZBZ  SG   S  S2     0  -0.004  11.8798  69.8913  11.5673
 ZBZ  CA   C  CH1    0  -0.213  11.4876  72.5182  10.8134
 ZBZ  CB   C  CH2    0  -0.536  11.7947  71.1383  10.2553
 ZBZ  CAE  C  CR16   0  -0.246  14.7830  66.6083  14.5628
 ZBZ  CAF  C  CR16   0  -0.236  13.4309  66.8208  14.3292
 ZBZ  CAG  C  CR16   0  -0.239  15.7298  67.3302  13.8478
 ZBZ  CAH  C  CR16   0  -0.283  13.0249  67.7533  13.3869
 ZBZ  CAI  C  CR16   0  -0.262  15.3263  68.2590  12.9024
 ZBZ  CAM  C  C      0   0.194  13.6001  69.4990  11.6380
 ZBZ  CAN  C  CR6    0   0.016  13.9693  68.4822  12.6647
 ZBZ  OXT  O  OC    -1  -0.596  10.1007  73.4036  12.5372
 ZBZ  H    H  HNH2   0   0.334  13.3189  73.3938  10.9637
 ZBZ  H2   H  HNH2   0   0.337  12.2753  73.7969  12.1453
 ZBZ  HA   H  HCH1   0   0.222  11.2665  73.1453   9.9303
 ZBZ  HB   H  HCH2   0   0.278  12.7386  71.1267   9.7105
 ZBZ  HBA  H  HCH2   0   0.270  11.0123  70.8140   9.5733
 ZBZ  HAG  H  HCR6   0   0.263  16.7847  67.1694  14.0268
 ZBZ  HAH  H  HCR6   0   0.266  11.9649  67.8948  13.2199
 ZBZ  HAI  H  HCR6   0   0.265  16.0702  68.8174  12.3505
 ZBZ  HAE  H  HCR6   0   0.266  15.0974  65.8818  15.3008
 ZBZ  OAC  O  O      0  -0.387  14.4312  70.0128  10.9262
 ZBZ  HAF  H  HCR6   0   0.265  12.6890  66.2591  14.8810

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
 ZBZ  C    OXT  deloc     1.245  0.020  1.245
 ZBZ  N    H    single    0.860  0.020  0.860
 ZBZ  N    H2   single    0.890  0.020  1.040
 ZBZ  O    C    deloc     1.231  0.020  1.231
 ZBZ  SG   CAM  single    1.766  0.020  1.766
 ZBZ  CA   C    single    1.525  0.021  1.525
 ZBZ  CA   N    single    1.458  0.019  1.458
 ZBZ  CA   HA   single    0.970  0.020  0.970
 ZBZ  CB   SG   single    1.812  0.020  1.812
 ZBZ  CB   CA   single    1.530  0.020  1.530
 ZBZ  CB   HB   single    0.970  0.020  1.090
 ZBZ  CB   HBA  single    0.970  0.020  1.090
 ZBZ  OAC  CAM  double    1.209  0.020  1.209
 ZBZ  CAE  HAE  single    0.930  0.020  1.080
 ZBZ  CAF  CAE  aromatic  1.388  0.020  1.388
 ZBZ  CAF  HAF  single    0.930  0.020  1.080
 ZBZ  CAG  CAE  aromatic  1.389  0.020  1.389
 ZBZ  CAG  HAG  single    0.930  0.020  1.080
 ZBZ  CAH  CAF  aromatic  1.386  0.020  1.386
 ZBZ  CAH  HAH  single    0.930  0.020  1.080
 ZBZ  CAI  CAG  aromatic  1.385  0.020  1.385
 ZBZ  CAI  HAI  single    0.930  0.020  1.080
 ZBZ  CAM  CAN  single    1.491  0.020  1.491
 ZBZ  CAN  CAH  aromatic  1.395  0.020  1.395
 ZBZ  CAN  CAI  aromatic  1.396  0.020  1.396

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
 ZBZ  OXT  C    CA   116.31  3.000
 ZBZ  CA   C    O    120.80  1.700
 ZBZ  OXT  C    O    127.44  3.000
 ZBZ  H2   N    H    107.12  3.000
 ZBZ  H2   N    CA   108.00  3.000
 ZBZ  H    N    CA   114.00  3.000
 ZBZ  CAM  SG   CB   103.16  3.000
 ZBZ  HA   CA   CB   109.00  3.000
 ZBZ  CB   CA   N    110.50  1.700
 ZBZ  HA   CA   N    110.00  3.000
 ZBZ  CB   CA   C    110.10  1.900
 ZBZ  HA   CA   C    109.00  3.000
 ZBZ  N    CA   C    111.00  2.800
 ZBZ  HBA  CB   HB   107.85  3.000
 ZBZ  HBA  CB   CA   110.84  3.000
 ZBZ  HB   CB   CA   111.61  3.000
 ZBZ  HBA  CB   SG   106.41  3.000
 ZBZ  HB   CB   SG   108.29  3.000
 ZBZ  CA   CB   SG   111.62  3.000
 ZBZ  HAE  CAE  CAG  120.13  3.000
 ZBZ  CAG  CAE  CAF  119.85  3.000
 ZBZ  HAE  CAE  CAF  120.02  3.000
 ZBZ  HAF  CAF  CAH  119.67  3.000
 ZBZ  CAH  CAF  CAE  120.16  3.000
 ZBZ  HAF  CAF  CAE  120.17  3.000
 ZBZ  HAG  CAG  CAI  119.77  3.000
 ZBZ  CAI  CAG  CAE  120.08  3.000
 ZBZ  HAG  CAG  CAE  120.15  3.000
 ZBZ  HAH  CAH  CAN  121.00  3.000
 ZBZ  CAN  CAH  CAF  120.34  3.000
 ZBZ  HAH  CAH  CAF  118.66  3.000
 ZBZ  HAI  CAI  CAN  119.95  3.000
 ZBZ  CAN  CAI  CAG  120.44  3.000
 ZBZ  HAI  CAI  CAG  119.60  3.000
 ZBZ  CAN  CAM  OAC  121.66  3.000
 ZBZ  CAN  CAM  SG   114.85  3.000
 ZBZ  OAC  CAM  SG   123.49  3.000
 ZBZ  CAM  CAN  CAI  117.84  3.000
 ZBZ  CAI  CAN  CAH  119.12  3.000
 ZBZ  CAM  CAN  CAH  123.04  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
 ZBZ  CONST_01  CAN  CAH  CAF  CAE    0.00   0.0  0
 ZBZ  CONST_02  CAN  CAI  CAG  CAE    0.00   0.0  0
 ZBZ  CONST_03  CAI  CAG  CAE  CAF    0.00   0.0  0
 ZBZ  CONST_04  CAI  CAN  CAH  CAF    0.00   0.0  0
 ZBZ  CONST_05  CAH  CAF  CAE  CAG    0.00   0.0  0
 ZBZ  CONST_06  CAH  CAN  CAI  CAG    0.00   0.0  0
 ZBZ  CONST_07  CAM  CAN  CAH  CAF  180.00   0.0  0
 ZBZ  CONST_08  CAM  CAN  CAI  CAG  180.00   0.0  0
 ZBZ  CONST_09  HAH  CAH  CAF  CAE  180.00   0.0  0
 ZBZ  CONST_10  HAI  CAI  CAG  CAE  180.00   0.0  0
 ZBZ  CONST_11  HAG  CAG  CAE  CAF  180.00   0.0  0
 ZBZ  CONST_12  HAF  CAF  CAE  CAG  180.00   0.0  0
 ZBZ  CONST_13  HAE  CAE  CAF  CAH  180.00   0.0  0
 ZBZ  Var_01    CAH  CAN  CAM  SG     8.69  30.0  2
 ZBZ  Var_02    CAN  CAM  SG   CB   179.50  30.0  3
 ZBZ  Var_03    HB   CB   SG   CAM   13.90  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
 ZBZ  chir_01  CA  C  N  CB  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
 ZBZ  plan-1  CAE  0.020
 ZBZ  plan-1  CAF  0.020
 ZBZ  plan-1  CAG  0.020
 ZBZ  plan-1  CAH  0.020
 ZBZ  plan-1  CAI  0.020
 ZBZ  plan-1  CAM  0.020
 ZBZ  plan-1  CAN  0.020
 ZBZ  plan-1  HAG  0.020
 ZBZ  plan-1  HAH  0.020
 ZBZ  plan-1  HAI  0.020
 ZBZ  plan-1  HAE  0.020
 ZBZ  plan-1  HAF  0.020
 ZBZ  plan-2  C    0.020
 ZBZ  plan-2  O    0.020
 ZBZ  plan-2  CA   0.020
 ZBZ  plan-2  OXT  0.020
 ZBZ  plan-3  SG   0.020
 ZBZ  plan-3  CAM  0.020
 ZBZ  plan-3  CAN  0.020
 ZBZ  plan-3  OAC  0.020

