# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:13:00 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: [(2-aminoethyl)sulfanyl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCSCC(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
 ESD  ESD  '[(2-aminoethyl)sulfanyl]acetic acid'  ligand  17  8  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ESD
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
 ESD  N    N  NH2   0  -0.797  1.5322  -1.4703   0.5962
 ESD  CG   C  CH2   0  -0.545  1.9300   0.2537  -1.0691
 ESD  SB   S  S2    0  -0.019  1.4281   1.9125  -1.6090
 ESD  CD   C  CH2   0  -0.278  1.1501  -0.1308   0.1797
 ESD  CA   C  CH2   0  -0.668  2.5394   2.0752  -3.0228
 ESD  C    C  C     0   0.560  2.3310   3.4150  -3.6732
 ESD  O    O  O     0  -0.433  1.5332   4.2360  -3.3000
 ESD  OXT  O  OH1   0  -0.586  3.1372   3.5807  -4.7107
 ESD  H    H  HNH2  0   0.343  1.1482  -2.1466  -0.0522
 ESD  HN2  H  HNH2  0   0.353  1.1078  -1.6780   1.4907
 ESD  HG1  H  HCH2  0   0.263  3.0008   0.2434  -0.8579
 ESD  HG2  H  HCH2  0   0.261  1.7352  -0.4601  -1.8737
 ESD  HD2  H  HCH2  0   0.206  0.0749  -0.0157  -0.0148
 ESD  HD1  H  HCH2  0   0.232  1.3986   0.5647   0.9843
 ESD  HA2  H  HCH2  0   0.311  2.3563   1.2843  -3.7548
 ESD  HA1  H  HCH2  0   0.310  3.5818   1.9832  -2.7071
 ESD  HXT  H  HOH1  0   0.486  2.9946   4.4536  -5.1071

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
 ESD  N    CD   single  1.454  0.020  1.454
 ESD  N    H    single  0.860  0.020  1.020
 ESD  N    HN2  single  0.890  0.020  1.040
 ESD  CG   SB   single  1.815  0.020  1.815
 ESD  CG   CD   single  1.522  0.020  1.522
 ESD  CG   HG1  single  0.970  0.020  1.090
 ESD  CG   HG2  single  0.970  0.020  1.090
 ESD  SB   CA   single  1.806  0.020  1.806
 ESD  CD   HD2  single  0.970  0.020  1.090
 ESD  CD   HD1  single  0.970  0.020  1.090
 ESD  CA   C    single  1.504  0.020  1.504
 ESD  CA   HA2  single  0.970  0.020  1.090
 ESD  CA   HA1  single  0.970  0.020  1.090
 ESD  C    O    double  1.204  0.020  1.204
 ESD  C    OXT  single  1.324  0.020  1.324
 ESD  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
 ESD  HN2  N    H    105.66  3.000
 ESD  HN2  N    CD   109.40  3.000
 ESD  H    N    CD   109.41  3.000
 ESD  HG2  CG   HG1  108.12  3.000
 ESD  HG2  CG   CD   110.35  3.000
 ESD  HG1  CG   CD   109.97  3.000
 ESD  HG2  CG   SB   109.18  3.000
 ESD  HG1  CG   SB   109.72  3.000
 ESD  CD   CG   SB   109.47  3.000
 ESD  CA   SB   CG    98.34  3.000
 ESD  HD1  CD   HD2  106.65  3.000
 ESD  HD1  CD   CG   109.09  3.000
 ESD  HD2  CD   CG   109.26  3.000
 ESD  HD1  CD   N    108.42  3.000
 ESD  HD2  CD   N    113.85  3.000
 ESD  CG   CD   N    109.46  3.000
 ESD  HA1  CA   HA2  106.99  3.000
 ESD  HA1  CA   C    109.39  3.000
 ESD  HA2  CA   C    109.38  3.000
 ESD  HA1  CA   SB   110.69  3.000
 ESD  HA2  CA   SB   110.86  3.000
 ESD  C    CA   SB   109.49  3.000
 ESD  OXT  C    O    124.11  3.000
 ESD  OXT  C    CA   111.47  3.000
 ESD  O    C    CA   124.42  3.000
 ESD  HXT  OXT  C    110.09  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
 ESD  CONST_01  HXT  OXT  C   CA   180.00   0.0  0
 ESD  Var_01    SB   CG   CD  N    178.84  30.0  1
 ESD  Var_02    C    CA   SB  CG  -179.60  30.0  3
 ESD  Var_03    O    C    CA  SB    -0.52  30.0  3
 ESD  Var_04    H    N    CD  CG   -72.12  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
 ESD  plan-1  CA   0.020
 ESD  plan-1  C    0.020
 ESD  plan-1  O    0.020
 ESD  plan-1  OXT  0.020
 ESD  plan-1  HXT  0.020

