# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:51:41 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  18  10  .  2022-03-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.424   0.0949  -1.8266  -0.1565
 SC2  CB    C  CH2    0  -0.561  -1.7788  -0.1310  -0.3422
 SC2  CT    C  C      0   0.522   1.6340   1.0461   0.2494
 SC2  CA    C  CH1    0  -0.211  -0.3617  -0.3712   0.1568
 SC2  N     N  NH1    0  -0.605   0.5252   0.6284  -0.3826
 SC2  OXT   O  OC    -1  -0.609  -0.7045  -2.7133   0.2007
 SC2  O     O  O      0  -0.586   1.1968  -1.9723  -0.7059
 SC2  OT    O  O      0  -0.515   1.8951   0.7558   1.4106
 SC2  CM    C  CH3    0  -0.782   2.5458   1.9304  -0.5652
 SC2  SG    S  S2     0  -0.259  -2.2855   1.5753   0.0708
 SC2  H2    H  HNH1   0   0.390   0.4649   0.8002  -1.3740
 SC2  HA    H  HCH1   0   0.259  -0.3612  -0.2562   1.2437
 SC2  HBC1  H  HCH2   0   0.263  -1.8442  -0.2788  -1.4222
 SC2  HBC2  H  HCH2   0   0.282  -2.4540  -0.8330   0.1388
 SC2  HMC1  H  HCH3   0   0.246   2.1285   2.2160  -1.5290
 SC2  HMC2  H  HCH3   0   0.261   2.7795   2.8351  -0.0052
 SC2  HMC3  H  HCH3   0   0.264   3.4862   1.4075  -0.7437
 SC2  HSG   H  HSH1   0   0.216  -3.6025   1.4047  -0.0902

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   deloc   1.246  0.020  1.246
 SC2  C   O     deloc   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  1.827  0.020  1.827
 SC2  CB  HBC1  single  0.970  0.020  1.090
 SC2  CB  HBC2  single  0.970  0.020  1.090
 SC2  CT  N     single  1.343  0.020  1.343
 SC2  CT  OT    double  1.225  0.020  1.225
 SC2  CT  CM    single  1.509  0.020  1.509
 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  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   127.85  3.000
 SC2  O     C   CA    120.80  1.700
 SC2  OXT   C   CA    120.80  1.700
 SC2  HBC2  CB  HBC1  108.25  3.000
 SC2  HBC2  CB  SG    109.33  3.000
 SC2  HBC1  CB  SG    109.46  3.000
 SC2  HBC2  CB  CA    109.37  3.000
 SC2  HBC1  CB  CA    111.03  3.000
 SC2  SG    CB  CA    109.37  3.000
 SC2  CM    CT  OT    121.45  3.000
 SC2  CM    CT  N     115.29  3.000
 SC2  OT    CT  N     123.25  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    116.71  3.000
 SC2  H2    N   CT    117.34  3.000
 SC2  CA    N   CT    123.22  3.000
 SC2  HMC3  CM  HMC2  107.30  3.000
 SC2  HMC3  CM  HMC1  108.15  3.000
 SC2  HMC2  CM  HMC1  108.64  3.000
 SC2  HMC3  CM  CT    109.17  3.000
 SC2  HMC2  CM  CT    109.80  3.000
 SC2  HMC1  CM  CT    113.59  3.000
 SC2  HSG   SG  CB     97.28  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  Var_01    HMC1  CM  CT  N     6.91  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

