# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:41:02 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(prop-2-en-1-yldisulfanyl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSSCC=C)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
 C1S  C1S  3-(prop-2-en-1-yldisulfanyl)-L-alanine  ligand  21  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1S
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
 C1S  O    O  O      0  -0.600   3.9881  -1.0917   0.1442
 C1S  C    C  C      0   0.392   3.3553  -0.0301   0.2906
 C1S  CA   C  CH1    0  -0.199   2.0362   0.1347  -0.5185
 C1S  N    N  NH2    0  -0.769   1.6148  -1.0166  -1.2919
 C1S  CB   C  CH2    0  -0.569   0.9256   0.5892   0.4177
 C1S  SG   S  S2     0  -0.053  -0.6238   1.0246  -0.4317
 C1S  SD   S  S2     0  -0.038  -1.5976  -0.7681  -0.6394
 C1S  CE   C  CH2    0  -0.628  -2.6856  -0.7895   0.8338
 C1S  CZ   C  C1     0  -0.140  -3.7736   0.2238   0.7607
 C1S  CH   C  C2     0  -0.520  -5.0685  -0.0684   0.7185
 C1S  OXT  O  OC    -1  -0.617   3.6783   0.9406   1.0063
 C1S  H1   H  HCH1   0   0.226   2.2125   0.9555  -1.2261
 C1S  H2   H  HNH2   0   0.336   2.4117  -1.3456  -1.8235
 C1S  H3   H  HNH2   0   0.325   1.4009  -1.7784  -0.6582
 C1S  H5   H  HCH2   0   0.268   0.7010  -0.1635   1.1774
 C1S  H6   H  HCH2   0   0.282   1.2307   1.4967   0.9379
 C1S  H7   H  HCH2   0   0.288  -3.0870  -1.8048   0.8704
 C1S  H8   H  HCH2   0   0.285  -2.0564  -0.6491   1.7141
 C1S  H9   H  H      0   0.251  -3.4557   1.2619   0.7424
 C1S  H11  H  H      0   0.238  -5.4266  -1.0912   0.7402
 C1S  H12  H  H      0   0.242  -5.8199   0.7080   0.6627

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
 C1S  CH  CZ   double  1.328  0.020  1.328
 C1S  CZ  CE   single  1.489  0.020  1.489
 C1S  CE  SD   single  1.832  0.020  1.832
 C1S  SD  SG   single  2.051  0.020  2.051
 C1S  SG  CB   single  1.820  0.020  1.820
 C1S  CB  CA   single  1.522  0.020  1.522
 C1S  N   CA   single  1.450  0.020  1.450
 C1S  O   C    deloc   1.244  0.020  1.244
 C1S  CA  C    single  1.556  0.020  1.556
 C1S  C   OXT  deloc   1.248  0.020  1.248
 C1S  CA  H1   single  0.970  0.020  1.090
 C1S  N   H2   single  0.890  0.020  1.040
 C1S  N   H3   single  0.890  0.020  1.040
 C1S  CB  H5   single  0.970  0.020  1.090
 C1S  CB  H6   single  0.970  0.020  1.090
 C1S  CE  H7   single  0.970  0.020  1.090
 C1S  CE  H8   single  0.970  0.020  1.090
 C1S  CZ  H9   single  0.930  0.020  1.080
 C1S  CH  H11  single  0.930  0.020  1.080
 C1S  CH  H12  single  0.930  0.020  1.080

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
 C1S  OXT  C   CA   115.78  3.000
 C1S  OXT  C   O    126.81  3.000
 C1S  CA   C   O    117.40  3.000
 C1S  H1   CA  CB   106.87  3.000
 C1S  H1   CA  N    107.26  3.000
 C1S  CB   CA  N    110.69  3.000
 C1S  H1   CA  C    106.15  3.000
 C1S  N    CA  C    116.09  3.000
 C1S  CB   CA  C    109.29  3.000
 C1S  H3   N   H2   104.48  3.000
 C1S  H3   N   CA   108.94  3.000
 C1S  H2   N   CA   108.02  3.000
 C1S  H6   CB  H5   107.42  3.000
 C1S  H6   CB  SG   105.19  3.000
 C1S  H5   CB  SG   108.32  3.000
 C1S  H6   CB  CA   109.76  3.000
 C1S  H5   CB  CA   111.83  3.000
 C1S  SG   CB  CA   113.93  3.000
 C1S  SD   SG  CB   104.03  3.000
 C1S  CE   SD  SG   102.17  3.000
 C1S  H8   CE  H7   107.73  3.000
 C1S  H8   CE  CZ   111.93  3.000
 C1S  H7   CE  CZ   111.45  3.000
 C1S  H8   CE  SD   107.75  3.000
 C1S  H7   CE  SD   104.84  3.000
 C1S  CZ   CE  SD   112.75  3.000
 C1S  H9   CZ  CH   119.69  3.000
 C1S  H9   CZ  CE   115.95  3.000
 C1S  CH   CZ  CE   124.36  3.000
 C1S  H12  CH  H11  116.67  3.000
 C1S  H12  CH  CZ   121.39  3.000
 C1S  H11  CH  CZ   121.94  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
 C1S  Var_01  CZ   CE  SD  SG   68.90  30.0  1
 C1S  Var_02  CH   CZ  CE  SD  116.36  30.0  1
 C1S  Var_03  H11  CH  CZ  CE    0.32   0.0  2
 C1S  Var_04  H5   CB  SG  SD  -40.00  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
 C1S  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
 C1S  plan-1  O    0.020
 C1S  plan-1  C    0.020
 C1S  plan-1  CA   0.020
 C1S  plan-1  OXT  0.020
 C1S  plan-2  CE   0.020
 C1S  plan-2  CZ   0.020
 C1S  plan-2  CH   0.020
 C1S  plan-2  H9   0.020
 C1S  plan-2  H11  0.020
 C1S  plan-2  H12  0.020

