# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:08:59 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  16  8  .  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_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  1.5067  -1.5032   0.6054
 ESD  CG   C  CH2    0  -0.544  1.9620   0.2481  -1.0280
 ESD  SB   S  S2     0  -0.057  1.4943   1.9215  -1.5579
 ESD  CD   C  CH2    0  -0.276  1.1478  -0.1547   0.1922
 ESD  CA   C  CH2    0  -0.676  2.6060   2.1087  -2.9708
 ESD  C    C  C      0   0.430  2.3889   3.4725  -3.6527
 ESD  O    O  O      0  -0.598  1.5418   4.2287  -3.1453
 ESD  OXT  O  OC    -1  -0.614  3.0926   3.6842  -4.6570
 ESD  H    H  HNH2   0   0.340  1.1641  -2.1651  -0.0804
 ESD  HN2  H  HNH2   0   0.350  1.0233  -1.7296   1.4650
 ESD  HG1  H  HCH2   0   0.249  3.0275   0.2161  -0.7896
 ESD  HG2  H  HCH2   0   0.247  1.7846  -0.4544  -1.8476
 ESD  HD2  H  HCH2   0   0.200  0.0790  -0.0302  -0.0311
 ESD  HD1  H  HCH2   0   0.225  1.3751   0.5284   1.0138
 ESD  HA2  H  HCH2   0   0.260  2.4357   1.3028  -3.6898
 ESD  HA1  H  HCH2   0   0.261  3.6447   2.0213  -2.6400

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  1.455  0.020  1.455
 ESD  N   H    single  0.860  0.020  1.020
 ESD  N   HN2  single  0.890  0.020  1.040
 ESD  CG  SB   single  1.817  0.020  1.817
 ESD  CG  CD   single  1.521  0.020  1.521
 ESD  CG  HG1  single  0.970  0.020  1.090
 ESD  CG  HG2  single  0.970  0.020  1.090
 ESD  SB  CA   single  1.808  0.020  1.808
 ESD  CD  HD2  single  0.970  0.020  1.090
 ESD  CD  HD1  single  0.970  0.020  1.090
 ESD  CA  C    single  1.540  0.020  1.540
 ESD  CA  HA2  single  0.970  0.020  1.090
 ESD  CA  HA1  single  0.970  0.020  1.090
 ESD  C   O    deloc   1.244  0.020  1.244
 ESD  C   OXT  deloc   1.244  0.020  1.244

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    105.51  3.000
 ESD  HN2  N   CD   109.32  3.000
 ESD  H    N   CD   109.26  3.000
 ESD  HG2  CG  HG1  107.62  3.000
 ESD  HG2  CG  CD   110.13  3.000
 ESD  HG1  CG  CD   109.83  3.000
 ESD  HG2  CG  SB   109.34  3.000
 ESD  HG1  CG  SB   109.98  3.000
 ESD  CD   CG  SB   109.89  3.000
 ESD  CA   SB  CG    99.50  3.000
 ESD  HD1  CD  HD2  106.52  3.000
 ESD  HD1  CD  CG   109.05  3.000
 ESD  HD2  CD  CG   109.12  3.000
 ESD  HD1  CD  N    108.33  3.000
 ESD  HD2  CD  N    113.74  3.000
 ESD  CG   CD  N    109.95  3.000
 ESD  HA1  CA  HA2  106.74  3.000
 ESD  HA1  CA  C    109.79  3.000
 ESD  HA2  CA  C    109.85  3.000
 ESD  HA1  CA  SB   109.84  3.000
 ESD  HA2  CA  SB   109.99  3.000
 ESD  C    CA  SB   110.55  3.000
 ESD  OXT  C   O    127.66  3.000
 ESD  OXT  C   CA   115.35  3.000
 ESD  O    C   CA   116.99  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  Var_01  SB  CG  CD  N   179.13  30.0  1
 ESD  Var_02  C   CA  SB  CG  178.58  30.0  3
 ESD  Var_03  O   C   CA  SB    1.41  30.0  3
 ESD  Var_04  H   N   CD  CG  -70.13  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

