# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:13:05 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  22  11  .  2021-08-08  2021-08-08  
;
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  -0.433   3.8176  -1.2826   0.4165
 C1S  C    C  C     0   0.521   3.3266  -0.1932   0.2661
 C1S  CA   C  CH1   0  -0.187   2.0518   0.0788  -0.5301
 C1S  N    N  NH2   0  -0.758   1.6095  -1.0316  -1.3263
 C1S  CB   C  CH2   0  -0.581   0.9609   0.5361   0.4435
 C1S  SG   S  S2    0  -0.028  -0.5726   1.0132  -0.3998
 C1S  SD   S  S2    0  -0.028  -1.5857  -0.7560  -0.6123
 C1S  CE   C  CH2   0  -0.630  -2.6664  -0.7599   0.8662
 C1S  CZ   C  C1    0  -0.141  -3.7326   0.2773   0.8039
 C1S  CH   C  C2    0  -0.518  -5.0328   0.0115   0.7560
 C1S  OXT  O  OH1   0  -0.592   3.8348   0.9191   0.7822
 C1S  H1   H  HCH1  0   0.281   2.2661   0.9168  -1.2011
 C1S  H2   H  HNH2  0   0.358   2.3184  -1.2837  -2.0024
 C1S  H3   H  HNH2  0   0.346   1.4501  -1.8488  -0.7509
 C1S  H5   H  HCH2  0   0.290   0.7344  -0.2347   1.1825
 C1S  H6   H  HCH2  0   0.301   1.2794   1.4276   0.9855
 C1S  H7   H  HCH2  0   0.292  -3.0887  -1.7668   0.8973
 C1S  H8   H  HCH2  0   0.288  -2.0302  -0.6396   1.7444
 C1S  H9   H  H     0   0.252  -3.3939   1.3089   0.8006
 C1S  H11  H  H     0   0.239  -5.4111  -1.0041   0.7632
 C1S  H12  H  H     0   0.243  -5.7684   0.8035   0.7094
 C1S  HXT  H  HOH1  0   0.483   4.6318   0.7181   1.2957

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  1.831  0.020  1.831
 C1S  SD   SG   single  2.050  0.020  2.050
 C1S  SG   CB   single  1.814  0.020  1.814
 C1S  CB   CA   single  1.532  0.020  1.532
 C1S  N    CA   single  1.436  0.020  1.436
 C1S  O    C    double  1.204  0.020  1.204
 C1S  CA   C    single  1.527  0.020  1.527
 C1S  C    OXT  single  1.327  0.020  1.327
 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
 C1S  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
 C1S  OXT  C    CA   111.90  3.000
 C1S  OXT  C    O    123.59  3.000
 C1S  CA   C    O    124.50  3.000
 C1S  H1   CA   CB   107.48  3.000
 C1S  H1   CA   N    108.20  3.000
 C1S  CB   CA   N    111.34  3.000
 C1S  H1   CA   C    107.00  3.000
 C1S  N    CA   C    114.10  3.000
 C1S  CB   CA   C    108.43  3.000
 C1S  H3   N    H2   106.81  3.000
 C1S  H3   N    CA   110.95  3.000
 C1S  H2   N    CA   110.33  3.000
 C1S  H6   CB   H5   107.54  3.000
 C1S  H6   CB   SG   105.24  3.000
 C1S  H5   CB   SG   108.97  3.000
 C1S  H6   CB   CA   110.60  3.000
 C1S  H5   CB   CA   111.54  3.000
 C1S  SG   CB   CA   112.64  3.000
 C1S  SD   SG   CB   103.83  3.000
 C1S  CE   SD   SG   102.11  3.000
 C1S  H8   CE   H7   107.71  3.000
 C1S  H8   CE   CZ   111.99  3.000
 C1S  H7   CE   CZ   111.50  3.000
 C1S  H8   CE   SD   107.79  3.000
 C1S  H7   CE   SD   104.66  3.000
 C1S  CZ   CE   SD   112.79  3.000
 C1S  H9   CZ   CH   119.69  3.000
 C1S  H9   CZ   CE   116.02  3.000
 C1S  CH   CZ   CE   124.29  3.000
 C1S  H12  CH   H11  116.68  3.000
 C1S  H12  CH   CZ   121.38  3.000
 C1S  H11  CH   CZ   121.94  3.000
 C1S  HXT  OXT  C    110.31  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  CONST_01  HXT  OXT  C   O     0.00   0.0  0
 C1S  Var_01    CZ   CE   SD  SG   68.92  30.0  2
 C1S  Var_02    CH   CZ   CE  SD  115.74  30.0  2
 C1S  Var_03    H11  CH   CZ  CE    0.24   0.0  2
 C1S  Var_04    H5   CB   SG  SD  -38.41  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-1  HXT  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

