# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:09:27 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  17  11  .  2022-07-22  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_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  -0.220   4.6424   0.3040  -0.9793
 TQZ  S3   S  S2     0  -0.050   3.4560  -1.0820  -0.0247
 TQZ  S2   S  S2     0  -0.059   2.0162  -0.0217   1.0068
 TQZ  S1   S  S2     0  -0.027   0.5675   0.5079  -0.3736
 TQZ  SG   S  S2     0  -0.021  -0.5180  -1.2118  -0.6683
 TQZ  CB   C  CH2    0  -0.572  -2.0457  -0.8457   0.2404
 TQZ  CA   C  CH1    0  -0.195  -2.9754   0.0817  -0.5401
 TQZ  N    N  NH2    0  -0.768  -2.2734   1.2856  -0.9350
 TQZ  C    C  C      0   0.391  -4.2630   0.2863   0.3077
 TQZ  O    O  O      0  -0.596  -4.5012   1.4346   0.7232
 TQZ  OXT  O  OC    -1  -0.616  -4.9384  -0.7426   0.5122
 TQZ  H4   H  HSH1   0   0.256   5.4891   0.5761   0.0246
 TQZ  HB2  H  HCH2   0   0.291  -2.5230  -1.8112   0.4115
 TQZ  HB3  H  HCH2   0   0.275  -1.7756  -0.4327   1.2145
 TQZ  HA   H  HCH1   0   0.233  -3.2615  -0.4480  -1.4543
 TQZ  H    H  HNH2   0   0.346  -2.8099   1.7589  -1.6510
 TQZ  H2   H  HNH2   0   0.331  -2.2579   1.9258  -0.1501

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  2.059  0.020  2.059
 TQZ  S3  S2   single  2.064  0.020  2.064
 TQZ  S2  S1   single  2.070  0.020  2.070
 TQZ  S1  SG   single  2.055  0.020  2.055
 TQZ  SG  CB   single  1.815  0.020  1.815
 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    deloc   1.231  0.020  1.231
 TQZ  C   OXT  deloc   1.248  0.020  1.248
 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

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    98.81  3.000
 TQZ  S2   S3  S4   106.73  3.000
 TQZ  S1   S2  S3   106.64  3.000
 TQZ  SG   S1  S2   104.55  3.000
 TQZ  CB   SG  S1   101.77  3.000
 TQZ  HB3  CB  HB2  107.64  3.000
 TQZ  HB3  CB  CA   112.13  3.000
 TQZ  HB2  CB  CA   110.57  3.000
 TQZ  HB3  CB  SG   108.34  3.000
 TQZ  HB2  CB  SG   105.57  3.000
 TQZ  CA   CB  SG   112.27  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    105.11  3.000
 TQZ  H2   N   CA   108.75  3.000
 TQZ  H    N   CA   114.00  3.000
 TQZ  OXT  C   O    127.07  3.000
 TQZ  OXT  C   CA   115.41  3.000
 TQZ  O    C   CA   120.80  1.700

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  Var_01  CA  CB  SG  S1  77.85  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

