# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:33:19 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2R)-2-azanyl-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)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
 HGS  HGS  '(2R)-2-azanyl-5-[[(2R)-1-(2-carboxyethylamino)-1-oxo-3-sulfanyl-propan-2-yl]amino]-5-oxo-pentanoic acid'  ligand  40  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HGS
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
 HGS  C1    C  C     0   0.522  -6.0402   1.4843   0.7357
 HGS  N1    N  NH2   0  -0.777  -5.5231   0.2209  -1.3363
 HGS  C2    C  C     0   0.567   2.0577   0.0392  -0.6666
 HGS  N2    N  NH1   0  -0.634  -0.3252  -0.3354  -0.7116
 HGS  N3    N  NH1   0  -0.639   3.0467   0.0692   0.2313
 HGS  C4    C  C     0   0.557   6.6698   1.0234   0.6693
 HGS  O11   O  O     0  -0.439  -7.1056   0.9392   0.8805
 HGS  O12   O  OH1   0  -0.593  -5.6312   2.4963   1.4928
 HGS  O41   O  OH1   0  -0.593   7.6820   0.4312   1.2912
 HGS  O42   O  O     0  -0.442   6.7745   2.0703   0.0809
 HGS  CA1   C  CH1   0  -0.210  -5.0065   1.0987  -0.3153
 HGS  CA2   C  CH1   0  -0.217   0.9277  -0.9413  -0.3494
 HGS  CA3   C  CH2   0  -0.247   4.2299   0.8916   0.0895
 HGS  CA4   C  CH2   0  -0.615   5.4013   0.2268   0.7910
 HGS  CB1   C  CH2   0  -0.430  -3.7920   0.4622   0.3737
 HGS  CB2   C  CH2   0  -0.533   1.1984  -2.2360  -1.1193
 HGS  CD1   C  C     0   0.576  -1.4499  -0.4289   0.0267
 HGS  OE1   O  O     0  -0.494  -1.4902  -0.9991   1.1060
 HGS  CG1   C  CH2   0  -0.581  -2.6595   0.2197  -0.6091
 HGS  SG2   S  S2    0  -0.238  -0.1009  -3.4564  -0.7412
 HGS  HN1   H  HNH2  0   0.345  -5.9056  -0.6167  -0.9147
 HGS  HN1A  H  HNH2  0   0.356  -6.2833   0.6623  -1.8375
 HGS  HN2   H  HNH1  0   0.400  -0.3658   0.1331  -1.6043
 HGS  HN3   H  HNH1  0   0.409   2.9244  -0.4338   1.0962
 HGS  HA1   H  HCH1  0   0.270  -4.6778   2.0268  -0.7957
 HGS  HA2   H  HCH1  0   0.289   0.9033  -1.1594   0.7198
 HGS  HA3   H  HCH2  0   0.257   4.4424   1.0124  -0.9713
 HGS  HA3A  H  HCH2  0   0.252   4.0514   1.8878   0.5021
 HGS  HA4   H  HCH2  0   0.295   5.5762  -0.7711   0.3791
 HGS  HA4A  H  HCH2  0   0.291   5.1877   0.0828   1.8548
 HGS  HB1   H  HCH2  0   0.252  -3.4443   1.1088   1.1805
 HGS  HB1A  H  HCH2  0   0.241  -4.0994  -0.4793   0.8367
 HGS  HB2   H  HCH2  0   0.278   1.2107  -2.0370  -2.1911
 HGS  HB2A  H  HCH2  0   0.282   2.1703  -2.6355  -0.8295
 HGS  HG1   H  HCH2  0   0.282  -3.0012  -0.4245  -1.4238
 HGS  HG1A  H  HCH2  0   0.260  -2.3608   1.1614  -1.0785
 HGS  HSG2  H  HSH1  0   0.227   0.3406  -4.4075  -1.5714
 HGS  H18   H  HOH1  0   0.481  -6.2996   2.7014   2.1637
 HGS  H19   H  HOH1  0   0.481   8.4870   0.9617   1.1937
 HGS  O2    O  O     0  -0.488   2.0433   0.6952  -1.6972

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
 HGS  C1   O11   double  1.206  0.020  1.206
 HGS  C1   O12   single  1.328  0.020  1.328
 HGS  C1   CA1   single  1.524  0.020  1.524
 HGS  N1   CA1   single  1.442  0.020  1.442
 HGS  N1   HN1   single  0.890  0.020  1.040
 HGS  N1   HN1A  single  0.890  0.020  1.040
 HGS  C2   O2    double  1.222  0.020  1.222
 HGS  C2   N3    single  1.336  0.020  1.336
 HGS  C2   CA2   single  1.529  0.020  1.529
 HGS  N2   CA2   single  1.438  0.020  1.438
 HGS  N2   CD1   single  1.349  0.020  1.349
 HGS  N2   HN2   single  0.860  0.020  1.020
 HGS  N3   CA3   single  1.448  0.020  1.448
 HGS  N3   HN3   single  0.860  0.020  1.020
 HGS  C4   O41   single  1.327  0.020  1.327
 HGS  C4   O42   double  1.206  0.020  1.206
 HGS  C4   CA4   single  1.503  0.020  1.503
 HGS  CA1  CB1   single  1.535  0.020  1.535
 HGS  CA1  HA1   single  0.970  0.020  1.090
 HGS  CA2  CB2   single  1.530  0.020  1.530
 HGS  CA2  HA2   single  0.970  0.020  1.090
 HGS  CA3  CA4   single  1.519  0.020  1.519
 HGS  CA3  HA3   single  0.970  0.020  1.090
 HGS  CA3  HA3A  single  0.970  0.020  1.090
 HGS  CA4  HA4   single  0.970  0.020  1.090
 HGS  CA4  HA4A  single  0.970  0.020  1.090
 HGS  CB1  CG1   single  1.519  0.020  1.519
 HGS  CB1  HB1   single  0.970  0.020  1.090
 HGS  CB1  HB1A  single  0.970  0.020  1.090
 HGS  CB2  SG2   single  1.822  0.020  1.822
 HGS  CB2  HB2   single  0.970  0.020  1.090
 HGS  CB2  HB2A  single  0.970  0.020  1.090
 HGS  CD1  OE1   double  1.221  0.020  1.221
 HGS  CD1  CG1   single  1.513  0.020  1.513
 HGS  CG1  HG1   single  0.970  0.020  1.090
 HGS  CG1  HG1A  single  0.970  0.020  1.090
 HGS  SG2  HSG2  single  1.200  0.020  1.300
 HGS  O12  H18   single  0.850  0.020  0.980
 HGS  O41  H19   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
 HGS  CA1   C1   O12  112.15  3.000
 HGS  CA1   C1   O11  124.60  3.000
 HGS  O12   C1   O11  123.24  3.000
 HGS  HN1A  N1   HN1  106.46  3.000
 HGS  HN1A  N1   CA1  110.75  3.000
 HGS  HN1   N1   CA1  110.12  3.000
 HGS  CA2   C2   N3   114.96  3.000
 HGS  CA2   C2   O2   120.70  3.000
 HGS  N3    C2   O2   124.30  3.000
 HGS  HN2   N2   CD1  118.88  3.000
 HGS  HN2   N2   CA2  116.97  3.000
 HGS  CD1   N2   CA2  124.02  3.000
 HGS  HN3   N3   CA3  117.82  3.000
 HGS  HN3   N3   C2   118.40  3.000
 HGS  CA3   N3   C2   123.49  3.000
 HGS  CA4   C4   O42  124.97  3.000
 HGS  CA4   C4   O41  111.67  3.000
 HGS  O42   C4   O41  123.36  3.000
 HGS  H18   O12  C1   110.09  3.000
 HGS  H19   O41  C4   110.01  3.000
 HGS  HA1   CA1  CB1  108.11  3.000
 HGS  HA1   CA1  N1   108.22  3.000
 HGS  CB1   CA1  N1   110.42  3.000
 HGS  HA1   CA1  C1   106.95  3.000
 HGS  CB1   CA1  C1   109.40  3.000
 HGS  N1    CA1  C1   113.54  3.000
 HGS  HA2   CA2  CB2  109.12  3.000
 HGS  HA2   CA2  N2   108.15  3.000
 HGS  CB2   CA2  N2   112.57  3.000
 HGS  HA2   CA2  C2   110.35  3.000
 HGS  CB2   CA2  C2   107.90  3.000
 HGS  N2    CA2  C2   108.75  3.000
 HGS  HA3A  CA3  HA3  107.38  3.000
 HGS  HA3A  CA3  CA4  110.52  3.000
 HGS  HA3   CA3  CA4  110.37  3.000
 HGS  HA3A  CA3  N3   110.33  3.000
 HGS  HA3   CA3  N3   108.54  3.000
 HGS  CA4   CA3  N3   109.66  3.000
 HGS  HA4A  CA4  HA4  106.10  3.000
 HGS  HA4A  CA4  CA3  110.85  3.000
 HGS  HA4   CA4  CA3  110.41  3.000
 HGS  HA4A  CA4  C4   108.25  3.000
 HGS  HA4   CA4  C4   108.55  3.000
 HGS  CA3   CA4  C4   112.44  3.000
 HGS  HB1A  CB1  HB1  106.66  3.000
 HGS  HB1A  CB1  CG1  110.25  3.000
 HGS  HB1   CB1  CG1  109.61  3.000
 HGS  HB1A  CB1  CA1  108.95  3.000
 HGS  HB1   CB1  CA1  109.79  3.000
 HGS  CG1   CB1  CA1  111.46  3.000
 HGS  HB2A  CB2  HB2  108.55  3.000
 HGS  HB2A  CB2  SG2  109.58  3.000
 HGS  HB2   CB2  SG2  109.53  3.000
 HGS  HB2A  CB2  CA2  109.52  3.000
 HGS  HB2   CB2  CA2  110.00  3.000
 HGS  SG2   CB2  CA2  109.64  3.000
 HGS  CG1   CD1  OE1  123.04  3.000
 HGS  CG1   CD1  N2   114.02  3.000
 HGS  OE1   CD1  N2   122.93  3.000
 HGS  HG1A  CG1  HG1  105.83  3.000
 HGS  HG1A  CG1  CD1  109.34  3.000
 HGS  HG1   CG1  CD1  108.08  3.000
 HGS  HG1A  CG1  CB1  110.11  3.000
 HGS  HG1   CG1  CB1  110.07  3.000
 HGS  CD1   CG1  CB1  113.13  3.000
 HGS  HSG2  SG2  CB2   96.44  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
 HGS  CONST_01  CA3  N3   C2   O2      0.00   0.0  0
 HGS  CONST_02  CA3  N3   C2   CA2   180.00   0.0  0
 HGS  CONST_03  OE1  CD1  N2   CA2     0.00   0.0  0
 HGS  CONST_04  CG1  CD1  N2   CA2   180.00   0.0  0
 HGS  CONST_05  HN3  N3   C2   O2    180.00   0.0  0
 HGS  CONST_06  HN2  N2   CD1  OE1   180.00   0.0  0
 HGS  CONST_07  H18  O12  C1   O11     0.00   0.0  0
 HGS  CONST_08  H19  O41  C4   O42     0.00   0.0  0
 HGS  Var_01    CA4  CA3  N3   C2   -150.85  30.0  3
 HGS  Var_02    CB1  CG1  CD1  N2   -163.41  30.0  3
 HGS  Var_03    C4   CA4  CA3  N3    179.37  30.0  3
 HGS  Var_04    CA3  CA4  C4   O41   179.79  30.0  3
 HGS  Var_05    CD1  CG1  CB1  CA1  -179.04  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
 HGS  chir_01  CA1  C1  N1  CB1  positiv
 HGS  chir_02  CA2  N2  C2  CB2  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
 HGS  plan-1  C2   0.020
 HGS  plan-1  N3   0.020
 HGS  plan-1  CA2  0.020
 HGS  plan-1  CA3  0.020
 HGS  plan-1  HN3  0.020
 HGS  plan-1  O2   0.020
 HGS  plan-2  N2   0.020
 HGS  plan-2  CA2  0.020
 HGS  plan-2  CD1  0.020
 HGS  plan-2  OE1  0.020
 HGS  plan-2  CG1  0.020
 HGS  plan-2  HN2  0.020
 HGS  plan-3  C1   0.020
 HGS  plan-3  O11  0.020
 HGS  plan-3  O12  0.020
 HGS  plan-3  CA1  0.020
 HGS  plan-3  H18  0.020
 HGS  plan-4  C4   0.020
 HGS  plan-4  O41  0.020
 HGS  plan-4  O42  0.020
 HGS  plan-4  CA4  0.020
 HGS  plan-4  H19  0.020

