# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:04:53 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (2S)-2-amino-4-[(R)-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}amino)sulfinyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC[S@@](=O)NSC[C@H](N)C(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
 K1R  K1R  '(2S)-2-amino-4-[(R)-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}amino)sulfinyl]butanoic acid'  L-peptide  32  17  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K1R
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
 K1R  N1    N  NH2   0  -0.776  -0.6589   0.6433   1.0977
 K1R  CA1   C  CH1   0  -0.204   0.0345   0.3024  -0.1180
 K1R  C1    C  C     0   0.523   1.5143   0.6708  -0.1065
 K1R  O11   O  OH1   0  -0.592   2.1713   0.1215  -1.1206
 K1R  O12   O  O     0  -0.435   2.0345   1.3791   0.7177
 K1R  CB1   C  CH2   0  -0.445  -0.6384   0.9605  -1.3313
 K1R  CG1   C  CH2   0  -0.628  -2.0913   0.5325  -1.4436
 K1R  OE1   O  O     0  -0.746  -2.0813   0.7573  -4.0965
 K1R  N2    N  NH2   0  -0.789  -7.0393   0.3825  -6.4229
 K1R  CA2   C  CH1   0  -0.226  -6.4938  -0.8493  -5.8946
 K1R  C2    C  C     0   0.552  -7.4715  -1.4480  -4.9003
 K1R  SAG   S  S3    0   0.918  -2.8352   1.2816  -2.9190
 K1R  NAF   N  NH1   0  -0.830  -4.2686   0.3319  -2.8444
 K1R  O2    O  O     0  -0.435  -8.5957  -1.0550  -4.7250
 K1R  O21   O  OH1   0  -0.591  -6.9539  -2.4950  -4.2731
 K1R  CB2   C  CH2   0  -0.543  -5.1584  -0.5306  -5.2396
 K1R  SG2   S  S2    0   0.176  -5.4370   0.7820  -4.0099
 K1R  H1N1  H  HNH2  0   0.346  -0.5416   1.6268   1.3084
 K1R  H1N2  H  HNH2  0   0.359  -0.2722   0.1334   1.8810
 K1R  HA1   H  HCH1  0   0.279  -0.0234  -0.7831  -0.2516
 K1R  H11   H  HOH1  0   0.483   3.1029   0.3882  -1.1020
 K1R  HB11  H  HCH2  0   0.265  -0.1060   0.6818  -2.2410
 K1R  HB12  H  HCH2  0   0.257  -0.5689   2.0489  -1.2365
 K1R  HG11  H  HCH2  0   0.292  -2.1835  -0.5511  -1.5519
 K1R  HG12  H  HCH2  0   0.293  -2.6728   0.8575  -0.5802
 K1R  H2N2  H  HNH2  0   0.362  -6.4449   0.7113  -7.1734
 K1R  HA2   H  HCH1  0   0.285  -6.3166  -1.6258  -6.6568
 K1R  HA    H  HNH1  0   0.425  -4.6531   0.2423  -1.9081
 K1R  HO'   H  HOH1  0   0.484  -7.6034  -2.8706  -3.6599
 K1R  HB21  H  HCH2  0   0.286  -4.4503  -0.1912  -5.9962
 K1R  HB22  H  HCH2  0   0.292  -4.7248  -1.3860  -4.7269
 K1R  H2N1  H  HNH2  0   0.361  -7.9526   0.2288  -6.8303

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
 K1R  N1   CA1   single  1.441  0.020  1.441
 K1R  N1   H1N1  single  0.890  0.020  1.040
 K1R  N1   H1N2  single  0.890  0.020  1.040
 K1R  CA1  C1    single  1.525  0.020  1.525
 K1R  CA1  CB1   single  1.536  0.020  1.536
 K1R  CA1  HA1   single  0.970  0.020  1.090
 K1R  C1   O11   single  1.327  0.020  1.327
 K1R  C1   O12   double  1.205  0.020  1.205
 K1R  O11  H11   single  0.850  0.020  0.980
 K1R  CB1  CG1   single  1.519  0.020  1.519
 K1R  CB1  HB11  single  0.970  0.020  1.090
 K1R  CB1  HB12  single  0.970  0.020  1.090
 K1R  CG1  SAG   single  1.814  0.020  1.814
 K1R  CG1  HG11  single  0.970  0.020  1.090
 K1R  CG1  HG12  single  0.970  0.020  1.090
 K1R  OE1  SAG   double  1.493  0.020  1.493
 K1R  N2   CA2   single  1.447  0.020  1.447
 K1R  N2   H2N1  single  0.890  0.020  1.040
 K1R  N2   H2N2  single  0.890  0.020  1.040
 K1R  CA2  C2    single  1.518  0.020  1.518
 K1R  CA2  CB2   single  1.521  0.020  1.521
 K1R  CA2  HA2   single  0.970  0.020  1.090
 K1R  C2   O2    double  1.204  0.020  1.204
 K1R  C2   O21   single  1.326  0.020  1.326
 K1R  SAG  NAF   single  1.721  0.020  1.721
 K1R  NAF  SG2   single  1.711  0.020  1.711
 K1R  NAF  HA    single  0.890  0.020  1.040
 K1R  O21  HO'   single  0.850  0.020  0.980
 K1R  CB2  SG2   single  1.820  0.020  1.820
 K1R  CB2  HB21  single  0.970  0.020  1.090
 K1R  CB2  HB22  single  0.970  0.020  1.090

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
 K1R  H1N2  N1   H1N1  106.51  3.000
 K1R  H1N2  N1   CA1   110.50  3.000
 K1R  H1N1  N1   CA1   110.47  3.000
 K1R  HA1   CA1  CB1   107.77  3.000
 K1R  HA1   CA1  C1    106.96  3.000
 K1R  CB1   CA1  C1    109.13  3.000
 K1R  HA1   CA1  N1    108.18  3.000
 K1R  CB1   CA1  N1    110.76  3.000
 K1R  C1    CA1  N1    113.80  3.000
 K1R  O12   C1   O11   123.52  3.000
 K1R  O12   C1   CA1   124.48  3.000
 K1R  O11   C1   CA1   111.99  3.000
 K1R  H11   O11  C1    110.31  3.000
 K1R  HB12  CB1  HB11  107.18  3.000
 K1R  HB12  CB1  CG1   110.32  3.000
 K1R  HB11  CB1  CG1   109.48  3.000
 K1R  HB12  CB1  CA1   109.26  3.000
 K1R  HB11  CB1  CA1   109.62  3.000
 K1R  CG1   CB1  CA1   110.90  3.000
 K1R  HG12  CG1  HG11  109.20  3.000
 K1R  HG12  CG1  SAG   107.59  3.000
 K1R  HG11  CG1  SAG   107.11  3.000
 K1R  HG12  CG1  CB1   111.57  3.000
 K1R  HG11  CG1  CB1   111.56  3.000
 K1R  SAG   CG1  CB1   109.63  3.000
 K1R  H2N2  N2   H2N1  106.31  3.000
 K1R  H2N2  N2   CA2   109.02  3.000
 K1R  H2N1  N2   CA2   110.98  3.000
 K1R  HA2   CA2  CB2   107.71  3.000
 K1R  HA2   CA2  C2    106.18  3.000
 K1R  CB2   CA2  C2    111.48  3.000
 K1R  HA2   CA2  N2    114.06  3.000
 K1R  CB2   CA2  N2    108.05  3.000
 K1R  C2    CA2  N2    109.40  3.000
 K1R  O21   C2   O2    123.61  3.000
 K1R  O21   C2   CA2   111.72  3.000
 K1R  O2    C2   CA2   124.63  3.000
 K1R  NAF   SAG  OE1   105.12  3.000
 K1R  NAF   SAG  CG1    94.50  3.000
 K1R  OE1   SAG  CG1   106.82  3.000
 K1R  HA    NAF  SG2   113.11  3.000
 K1R  HA    NAF  SAG   113.82  3.000
 K1R  SG2   NAF  SAG   113.21  3.000
 K1R  HO'   O21  C2    110.11  3.000
 K1R  HB22  CB2  HB21  108.24  3.000
 K1R  HB22  CB2  SG2   108.04  3.000
 K1R  HB21  CB2  SG2   110.11  3.000
 K1R  HB22  CB2  CA2   112.84  3.000
 K1R  HB21  CB2  CA2   109.66  3.000
 K1R  SG2   CB2  CA2   107.92  3.000
 K1R  CB2   SG2  NAF    99.56  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
 K1R  CONST_01  H11   O11  C1   CA1   180.00   0.0  0
 K1R  CONST_02  HO'   O21  C2   CA2   180.00   0.0  0
 K1R  Var_01    SAG   CG1  CB1  CA1  -177.99  30.0  3
 K1R  Var_02    OE1   SAG  CG1  CB1    62.02  30.0  3
 K1R  Var_03    SG2   NAF  SAG  CG1   174.44  30.0  2
 K1R  Var_04    HB21  CB2  SG2  NAF   -93.34  30.0  2

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
 K1R  chir_01  CA1  N1  C1  CB1  positiv
 K1R  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
 K1R  plan-1  CA1  0.020
 K1R  plan-1  C1   0.020
 K1R  plan-1  O11  0.020
 K1R  plan-1  O12  0.020
 K1R  plan-1  H11  0.020
 K1R  plan-2  CA2  0.020
 K1R  plan-2  C2   0.020
 K1R  plan-2  O2   0.020
 K1R  plan-2  O21  0.020
 K1R  plan-2  HO'  0.020
 K1R  plan-3  CG1  0.020
 K1R  plan-3  OE1  0.020
 K1R  plan-3  SAG  0.020
 K1R  plan-3  NAF  0.020

