# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 12:16:38 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
 1ZT  1ZT  'N-acetyl-L-cysteine      '  peptide  18  10  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ZT
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
 1ZT  C    C  C      0   0.523   1.5442  -1.1526   0.2784
 1ZT  O    O  O      0  -0.517   1.9912  -0.5716   1.2611
 1ZT  CH3  C  CH3    0  -0.774   2.2881  -2.2989  -0.3640
 1ZT  N    N  NH1    0  -0.611   0.3783  -0.8337  -0.3003
 1ZT  CA   C  CH1    0  -0.221  -0.5593   0.1322   0.2146
 1ZT  C1   C  C      0   0.431  -2.0183  -0.3581  -0.0198
 1ZT  O1   O  O      0  -0.590  -2.1670  -1.3866  -0.7036
 1ZT  CB   C  CH2    0  -0.533  -0.4056   1.5023  -0.4427
 1ZT  SG   S  S2     0  -0.254   1.2618   2.1941  -0.1597
 1ZT  OXT  O  OC    -1  -0.599  -2.9026   0.3489   0.4918
 1ZT  H1   H  HCH3   0   0.262   2.3519  -3.1294   0.3398
 1ZT  H2   H  HCH3   0   0.245   1.8246  -2.6587  -1.2804
 1ZT  H3   H  HCH3   0   0.260   3.3076  -1.9884  -0.5907
 1ZT  H    H  HNH1   0   0.385   0.0079  -1.4314  -1.0238
 1ZT  HA   H  HCH1   0   0.253  -0.4013   0.2394   1.2910
 1ZT  HB2  H  HCH2   0   0.260  -0.5774   1.4211  -1.5174
 1ZT  HB3  H  HCH2   0   0.269  -1.1452   2.1818  -0.0249
 1ZT  HG   H  HSH1   0   0.210   1.0541   3.3437  -0.8134

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
 1ZT  C    O    double  1.231  0.020  1.231
 1ZT  C    CH3  single  1.510  0.020  1.510
 1ZT  CH3  H1   single  0.970  0.020  1.090
 1ZT  CH3  H2   single  0.970  0.020  1.090
 1ZT  CH3  H3   single  0.970  0.020  1.090
 1ZT  N    CA   single  1.458  0.019  1.458
 1ZT  N    H    single  0.860  0.020  0.860
 1ZT  CA   C1   single  1.557  0.020  1.557
 1ZT  CA   CB   single  1.521  0.033  1.521
 1ZT  CA   HA   single  0.970  0.020  0.970
 1ZT  C1   O1   deloc   1.244  0.020  1.244
 1ZT  C1   OXT  deloc   1.242  0.020  1.242
 1ZT  CB   SG   single  1.827  0.020  1.827
 1ZT  CB   HB2  single  0.970  0.020  1.090
 1ZT  CB   HB3  single  0.970  0.020  1.090
 1ZT  SG   HG   single  1.200  0.020  1.300
 1ZT  C    N    single  1.340  0.020  1.340

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
 1ZT  N    C    CH3  115.19  3.000
 1ZT  N    C    O    123.41  3.000
 1ZT  CH3  C    O    121.41  3.000
 1ZT  H3   CH3  H2   108.51  3.000
 1ZT  H3   CH3  H1   107.26  3.000
 1ZT  H2   CH3  H1   108.46  3.000
 1ZT  H3   CH3  C    109.47  3.000
 1ZT  H2   CH3  C    113.54  3.000
 1ZT  H1   CH3  C    109.41  3.000
 1ZT  H    N    CA   114.00  3.000
 1ZT  H    N    C    119.22  3.000
 1ZT  CA   N    C    111.00  2.800
 1ZT  HA   CA   CB   109.00  3.000
 1ZT  HA   CA   C1   108.34  3.000
 1ZT  CB   CA   C1   108.18  3.000
 1ZT  HA   CA   N    110.00  3.000
 1ZT  CB   CA   N    110.40  1.500
 1ZT  C1   CA   N    110.17  3.000
 1ZT  OXT  C1   O1   127.71  3.000
 1ZT  OXT  C1   CA   115.20  3.000
 1ZT  O1   C1   CA   117.07  3.000
 1ZT  HB3  CB   HB2  108.53  3.000
 1ZT  HB3  CB   SG   108.93  3.000
 1ZT  HB2  CB   SG   108.92  3.000
 1ZT  HB3  CB   CA   109.06  3.000
 1ZT  HB2  CB   CA   109.95  3.000
 1ZT  SG   CB   CA   111.39  3.000
 1ZT  HG   SG   CB    96.19  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
 1ZT  CONST_01  CA  N    C  O      0.00   0.0  0
 1ZT  CONST_02  CA  N    C  CH3  180.00   0.0  0
 1ZT  CONST_03  H   N    C  O    180.00   0.0  0
 1ZT  Var_01    H1  CH3  C  O     64.15  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
 1ZT  chir_01  CA  N  C1  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
 1ZT  plan-1  C    0.020
 1ZT  plan-1  O    0.020
 1ZT  plan-1  CH3  0.020
 1ZT  plan-1  N    0.020
 1ZT  plan-1  CA   0.020
 1ZT  plan-1  H    0.020
 1ZT  plan-2  CA   0.020
 1ZT  plan-2  C1   0.020
 1ZT  plan-2  O1   0.020
 1ZT  plan-2  OXT  0.020

