# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 16:10:15 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: N-acetyl-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CS)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
 SC2  SC2  'N-acetyl-L-cysteine      '  peptide  19  10  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_SC2
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
 SC2  C     C  C     0   0.557   0.1176  -1.7778  -0.1479
 SC2  CB    C  CH2   0  -0.576  -1.7707  -0.1405  -0.3614
 SC2  CT    C  C     0   0.535   1.7090   0.9228   0.2394
 SC2  CA    C  CH1   0  -0.195  -0.3575  -0.3634   0.1716
 SC2  N     N  NH1   0  -0.624   0.5429   0.6135  -0.3668
 SC2  OXT   O  OH1   0  -0.589  -0.6180  -2.6810   0.4816
 SC2  O     O  O     0  -0.422   1.0371  -2.0375  -0.8760
 SC2  OT    O  O     0  -0.494   2.0234   0.4555   1.3229
 SC2  CM    C  CH3   0  -0.779   2.5818   1.9024  -0.4992
 SC2  SG    S  S2    0  -0.230  -2.2765   1.5657   0.0383
 SC2  H2    H  HNH1  0   0.408   0.3930   0.9216  -1.3150
 SC2  HA    H  HCH1  0   0.307  -0.3810  -0.2594   1.2595
 SC2  HBC1  H  HCH2  0   0.286  -1.8110  -0.3000  -1.4401
 SC2  HBC2  H  HCH2  0   0.305  -2.4585  -0.8359   0.1136
 SC2  HXT   H  HOH1  0   0.488  -0.3185  -3.5758   0.2598
 SC2  HMC1  H  HCH3  0   0.251   2.1684   2.2203  -1.4539
 SC2  HMC2  H  HCH3  0   0.271   2.7373   2.7856   0.1204
 SC2  HMC3  H  HCH3  0   0.269   3.5588   1.4536  -0.6760
 SC2  HSG   H  HSH1  0   0.231  -3.5884   1.3832  -0.1441

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
 SC2  C    OXT   single  1.324  0.020  1.324
 SC2  C    O     double  1.231  0.020  1.231
 SC2  C    CA    single  1.525  0.021  1.525
 SC2  CB   CA    single  1.521  0.033  1.521
 SC2  CB   SG    single  1.824  0.020  1.824
 SC2  CB   HBC1  single  0.970  0.020  1.090
 SC2  CB   HBC2  single  0.970  0.020  1.090
 SC2  CT   N     single  1.350  0.020  1.350
 SC2  CT   OT    double  1.221  0.020  1.221
 SC2  CT   CM    single  1.506  0.020  1.506
 SC2  CA   N     single  1.458  0.019  1.458
 SC2  CA   HA    single  0.970  0.020  0.970
 SC2  N    H2    single  0.860  0.020  1.020
 SC2  OXT  HXT   single  0.850  0.020  0.980
 SC2  CM   HMC1  single  0.970  0.020  1.090
 SC2  CM   HMC2  single  0.970  0.020  1.090
 SC2  CM   HMC3  single  0.970  0.020  1.090
 SC2  SG   HSG   single  1.200  0.020  1.300

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
 SC2  O     C    OXT   124.47  3.000
 SC2  O     C    CA    120.80  1.700
 SC2  OXT   C    CA    120.80  1.700
 SC2  HBC2  CB   HBC1  108.37  3.000
 SC2  HBC2  CB   SG    109.10  3.000
 SC2  HBC1  CB   SG    110.07  3.000
 SC2  HBC2  CB   CA    109.85  3.000
 SC2  HBC1  CB   CA    110.98  3.000
 SC2  SG    CB   CA    108.46  3.000
 SC2  CM    CT   OT    122.34  3.000
 SC2  CM    CT   N     115.43  3.000
 SC2  OT    CT   N     122.21  3.000
 SC2  HA    CA   N     110.00  3.000
 SC2  HA    CA   CB    109.00  3.000
 SC2  N     CA   CB    110.40  1.500
 SC2  HA    CA   C     110.00  3.000
 SC2  N     CA   C     111.00  2.800
 SC2  CB    CA   C     110.50  1.500
 SC2  H2    N    CA    117.91  3.000
 SC2  H2    N    CT    118.73  3.000
 SC2  CA    N    CT    122.00  3.000
 SC2  HXT   OXT  C     110.44  3.000
 SC2  HMC3  CM   HMC2  107.35  3.000
 SC2  HMC3  CM   HMC1  108.59  3.000
 SC2  HMC2  CM   HMC1  108.44  3.000
 SC2  HMC3  CM   CT    109.35  3.000
 SC2  HMC2  CM   CT    109.33  3.000
 SC2  HMC1  CM   CT    113.60  3.000
 SC2  HSG   SG   CB     96.57  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
 SC2  CONST_01  OT    CT   N   CA    0.00   0.0  0
 SC2  CONST_02  CM    CT   N   CA  180.00   0.0  0
 SC2  CONST_03  H2    N    CT  OT  180.00   0.0  0
 SC2  CONST_04  HXT   OXT  C   CA  180.00   0.0  0
 SC2  Var_01    HMC1  CM   CT  N    -1.60  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
 SC2  chir_01  CA  C  CB  N  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
 SC2  plan-1  CT   0.020
 SC2  plan-1  CA   0.020
 SC2  plan-1  N    0.020
 SC2  plan-1  OT   0.020
 SC2  plan-1  CM   0.020
 SC2  plan-1  H2   0.020
 SC2  plan-2  C    0.020
 SC2  plan-2  CA   0.020
 SC2  plan-2  OXT  0.020
 SC2  plan-2  O    0.020
 SC2  plan-2  HXT  0.020

