# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:24:48 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  17  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  -0.764   4.0654   0.5398  -0.0068
 0XD  SD   S  S2     0  -0.033   2.7249  -0.6703  -0.0284
 0XD  CG   C  CH2    0  -0.589   1.3030   0.4560  -0.0203
 0XD  CB   C  CH2    0  -0.484   0.0186  -0.3545  -0.0236
 0XD  CA   C  C      0   0.053  -1.2435   0.4728  -0.0043
 0XD  C    C  C      0   0.388  -2.5676  -0.3167   0.0608
 0XD  O    O  O     -1  -0.589  -2.4605  -1.5512  -0.0686
 0XD  OXT  O  OC     0  -0.589  -3.6050   0.3408   0.2312
 0XD  N    N  N      0  -0.566  -1.2990   1.7375  -0.0475
 0XD  H1   H  HCH3   0   0.261   4.0234   1.1553   0.8909
 0XD  H2   H  HCH3   0   0.273   5.0069  -0.0063  -0.0106
 0XD  H3   H  HCH3   0   0.261   4.0303   1.1805  -0.8868
 0XD  H4   H  HCH2   0   0.265   1.3639   1.0900   0.8678
 0XD  H5   H  HCH2   0   0.264   1.3651   1.1010  -0.9001
 0XD  H6   H  HCH2   0   0.259  -0.0113  -1.0057  -0.9011
 0XD  H7   H  HCH2   0   0.256   0.0012  -1.0276   0.8379
 0XD  H10  H  H      0   0.336  -0.3705   2.1525  -0.1010

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    deloc   1.246  0.020  1.246
 0XD  C   OXT  deloc   1.240  0.020  1.240
 0XD  C   CA   single  1.543  0.020  1.543
 0XD  CA  CB   single  1.509  0.020  1.509
 0XD  CA  N    double  1.267  0.020  1.267
 0XD  CB  CG   single  1.519  0.020  1.519
 0XD  CE  SD   single  1.806  0.020  1.806
 0XD  CG  SD   single  1.814  0.020  1.814
 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  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  108.67  3.000
 0XD  H3   CE  H1  109.41  3.000
 0XD  H2   CE  H1  108.65  3.000
 0XD  H3   CE  SD  111.13  3.000
 0XD  H2   CE  SD  107.81  3.000
 0XD  H1   CE  SD  111.09  3.000
 0XD  CG   SD  CE   99.54  3.000
 0XD  H5   CG  H4  107.98  3.000
 0XD  H5   CG  CB  111.18  3.000
 0XD  H4   CG  CB  111.01  3.000
 0XD  H5   CG  SD  108.56  3.000
 0XD  H4   CG  SD  108.68  3.000
 0XD  CB   CG  SD  109.36  3.000
 0XD  H7   CB  H6  105.39  3.000
 0XD  H7   CB  CA  108.30  3.000
 0XD  H6   CB  CA  108.29  3.000
 0XD  H7   CB  CG  109.90  3.000
 0XD  H6   CB  CG  110.05  3.000
 0XD  CA   CB  CG  114.49  3.000
 0XD  N    CA  C   118.34  3.000
 0XD  N    CA  CB  125.70  3.000
 0XD  C    CA  CB  115.96  3.000
 0XD  OXT  C   O   127.71  3.000
 0XD  OXT  C   CA  116.90  3.000
 0XD  O    C   CA  115.39  3.000
 0XD  H10  N   CA  111.64  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  Var_01  CB  CG  SD  CE  -179.48  30.0  1
 0XD  Var_02  CA  CB  CG  SD   179.45  30.0  1
 0XD  Var_03  C   CA  CB  CG  -177.20  30.0  3
 0XD  Var_04  O   C   CA  CB    -8.13  30.0  2
 0XD  Var_05  H1  CE  SD  CG    61.12  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-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

