# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 23:15:42 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 3-pentasulfanyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSSSSS)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
 TQZ  TQZ  3-pentasulfanyl-L-alanine  L-peptide  18  11  .  2022-07-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TQZ
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
 TQZ  S4   S  S2    0  -0.214   4.7698   0.2494  -0.0399
 TQZ  S3   S  S2    0  -0.041   3.3467  -0.9691   0.8094
 TQZ  S2   S  S2    0  -0.043   1.7921   0.2655   1.3672
 TQZ  S1   S  S2    0  -0.028   0.6813   0.5950  -0.3457
 TQZ  SG   S  S2    0   0.010  -0.4151  -1.1139  -0.6205
 TQZ  CB   C  CH2   0  -0.588  -1.9603  -0.7459   0.2515
 TQZ  CA   C  CH1   0  -0.188  -2.9298   0.0780  -0.6034
 TQZ  N    N  NH2   0  -0.761  -2.3173   1.2905  -1.0678
 TQZ  C    C  C     0   0.524  -4.2127   0.2937   0.1972
 TQZ  O    O  O     0  -0.430  -4.5937   1.3638   0.5967
 TQZ  OXT  O  OH1   0  -0.591  -4.8605  -0.8444   0.4096
 TQZ  H4   H  HSH1  0   0.258   4.3290   0.2103  -1.3060
 TQZ  HB2  H  HCH2  0   0.312  -2.3878  -1.7183   0.4988
 TQZ  HB3  H  HCH2  0   0.296  -1.7189  -0.2466   1.1915
 TQZ  HA   H  HCH1  0   0.288  -3.1942  -0.5263  -1.4768
 TQZ  H    H  HNH2  0   0.363  -2.9207   1.7564  -1.7325
 TQZ  H2   H  HNH2  0   0.349  -2.1629   1.9389  -0.3061
 TQZ  HXT  H  HOH1  0   0.484  -5.6571  -0.6855   0.9384

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
 TQZ  S4   S3   single  2.057  0.020  2.057
 TQZ  S3   S2   single  2.062  0.020  2.062
 TQZ  S2   S1   single  2.068  0.020  2.068
 TQZ  S1   SG   single  2.049  0.020  2.049
 TQZ  SG   CB   single  1.812  0.020  1.812
 TQZ  CB   CA   single  1.530  0.020  1.530
 TQZ  CA   N    single  1.458  0.019  1.458
 TQZ  CA   C    single  1.525  0.021  1.525
 TQZ  C    O    double  1.231  0.020  1.231
 TQZ  C    OXT  single  1.327  0.020  1.327
 TQZ  S4   H4   single  1.200  0.020  1.300
 TQZ  CB   HB2  single  0.970  0.020  1.090
 TQZ  CB   HB3  single  0.970  0.020  1.090
 TQZ  CA   HA   single  0.970  0.020  0.970
 TQZ  N    H    single  0.860  0.020  0.860
 TQZ  N    H2   single  0.890  0.020  1.040
 TQZ  OXT  HXT  single  0.850  0.020  0.980

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
 TQZ  H4   S4   S3    98.35  3.000
 TQZ  S2   S3   S4   106.18  3.000
 TQZ  S1   S2   S3   106.04  3.000
 TQZ  SG   S1   S2   105.41  3.000
 TQZ  CB   SG   S1   102.85  3.000
 TQZ  HB3  CB   HB2  107.42  3.000
 TQZ  HB3  CB   CA   111.98  3.000
 TQZ  HB2  CB   CA   110.96  3.000
 TQZ  HB3  CB   SG   108.59  3.000
 TQZ  HB2  CB   SG   105.21  3.000
 TQZ  CA   CB   SG   112.34  3.000
 TQZ  HA   CA   C    109.00  3.000
 TQZ  HA   CA   N    110.00  3.000
 TQZ  C    CA   N    111.00  2.800
 TQZ  HA   CA   CB   109.00  3.000
 TQZ  C    CA   CB   110.10  1.900
 TQZ  N    CA   CB   110.50  1.700
 TQZ  H2   N    H    106.89  3.000
 TQZ  H2   N    CA   111.27  3.000
 TQZ  H    N    CA   114.00  3.000
 TQZ  OXT  C    O    123.70  3.000
 TQZ  OXT  C    CA   111.89  3.000
 TQZ  O    C    CA   120.80  1.700
 TQZ  HXT  OXT  C    110.36  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
 TQZ  CONST_01  HXT  OXT  C   CA  180.00   0.0  0
 TQZ  Var_01    CA   CB   SG  S1   82.38  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
 TQZ  chir_01  CA  CB  N  C  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
 TQZ  plan-1  CA   0.020
 TQZ  plan-1  C    0.020
 TQZ  plan-1  O    0.020
 TQZ  plan-1  OXT  0.020
 TQZ  plan-1  HXT  0.020

