# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:08:19 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (2E)-2-imino-4-(methylsulfanyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSCCC(=N)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
 0XD  0XD  '(2E)-2-imino-4-(methylsulfanyl)butanoic acid'  ligand  18  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0XD
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
 0XD  CE   C  CH3   0  -0.765   4.0504   0.4965  -0.0354
 0XD  SD   S  S2    0  -0.024   2.7050  -0.7076  -0.0319
 0XD  CG   C  CH2   0  -0.592   1.2910   0.4277  -0.0181
 0XD  CB   C  CH2   0  -0.489   0.0071  -0.3826  -0.0099
 0XD  CA   C  C     0   0.099  -1.2371   0.4609   0.0033
 0XD  C    C  C     0   0.535  -2.5287  -0.3257   0.0136
 0XD  O    O  O     0  -0.422  -2.5512  -1.5304  -0.0035
 0XD  OXT  O  OH1   0  -0.575  -3.6011   0.4397   0.0439
 0XD  N    N  N     0  -0.527  -1.3250   1.7195   0.0068
 0XD  H1   H  HCH3  0   0.263   4.0184   1.1228   0.8549
 0XD  H2   H  HCH3  0   0.276   4.9880  -0.0562  -0.0394
 0XD  H3   H  HCH3  0   0.263   4.0121   1.1254  -0.9237
 0XD  H4   H  HCH2  0   0.273   1.3585   1.0627   0.8682
 0XD  H5   H  HCH2  0   0.273   1.3449   1.0678  -0.9016
 0XD  H6   H  HCH2  0   0.280  -0.0284  -1.0398  -0.8833
 0XD  H7   H  HCH2  0   0.280  -0.0138  -1.0434   0.8615
 0XD  H9   H  HOH1  0   0.487  -4.3972  -0.1132   0.0490
 0XD  H10  H  H     0   0.365  -0.4099   2.1645  -0.0012

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
 0XD  O    C    double  1.205  0.020  1.205
 0XD  C    OXT  single  1.318  0.020  1.318
 0XD  C    CA   single  1.512  0.020  1.512
 0XD  CA   CB   single  1.503  0.020  1.503
 0XD  CA   N    double  1.262  0.020  1.262
 0XD  CB   CG   single  1.518  0.020  1.518
 0XD  CE   SD   single  1.805  0.020  1.805
 0XD  CG   SD   single  1.813  0.020  1.813
 0XD  CE   H1   single  0.970  0.020  1.090
 0XD  CE   H2   single  0.970  0.020  1.090
 0XD  CE   H3   single  0.970  0.020  1.090
 0XD  CG   H4   single  0.970  0.020  1.090
 0XD  CG   H5   single  0.970  0.020  1.090
 0XD  CB   H6   single  0.970  0.020  1.090
 0XD  CB   H7   single  0.970  0.020  1.090
 0XD  OXT  H9   single  0.850  0.020  0.980
 0XD  N    H10  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
 0XD  H3   CE   H2  108.70  3.000
 0XD  H3   CE   H1  109.49  3.000
 0XD  H2   CE   H1  108.68  3.000
 0XD  H3   CE   SD  111.13  3.000
 0XD  H2   CE   SD  107.65  3.000
 0XD  H1   CE   SD  111.10  3.000
 0XD  CG   SD   CE   99.41  3.000
 0XD  H5   CG   H4  108.21  3.000
 0XD  H5   CG   CB  111.03  3.000
 0XD  H4   CG   CB  110.98  3.000
 0XD  H5   CG   SD  108.80  3.000
 0XD  H4   CG   SD  108.78  3.000
 0XD  CB   CG   SD  108.99  3.000
 0XD  H7   CB   H6  105.81  3.000
 0XD  H7   CB   CA  108.43  3.000
 0XD  H6   CB   CA  108.50  3.000
 0XD  H7   CB   CG  110.06  3.000
 0XD  H6   CB   CG  110.11  3.000
 0XD  CA   CB   CG  113.61  3.000
 0XD  N    CA   C   117.34  3.000
 0XD  N    CA   CB  128.13  3.000
 0XD  C    CA   CB  114.53  3.000
 0XD  OXT  C    O   124.46  3.000
 0XD  OXT  C    CA  113.15  3.000
 0XD  O    C    CA  122.40  3.000
 0XD  H9   OXT  C   109.71  3.000
 0XD  H10  N    CA  111.94  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
 0XD  CONST_01  H9  OXT  C   CA   180.00   0.0  0
 0XD  Var_01    CB  CG   SD  CE  -179.86  30.0  1
 0XD  Var_02    CA  CB   CG  SD   179.94  30.0  1
 0XD  Var_03    C   CA   CB  CG  -179.92  30.0  1
 0XD  Var_04    O   C    CA  CB    -0.84  30.0  2
 0XD  Var_05    H1  CE   SD  CG    60.87  30.0  3

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
 0XD  plan-1  CA   0.020
 0XD  plan-1  C    0.020
 0XD  plan-1  O    0.020
 0XD  plan-1  OXT  0.020
 0XD  plan-1  H9   0.020
 0XD  plan-2  CB   0.020
 0XD  plan-2  CA   0.020
 0XD  plan-2  C    0.020
 0XD  plan-2  N    0.020
 0XD  plan-2  H10  0.020

